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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
60 | [
"Ga",
"Pt",
"Sb"
] | 3 | {
"Ga": 12,
"Sb": 12,
"Pt": 36
} | {
"Ga": 1,
"Sb": 1,
"Pt": 3
} | GaSbPt3 | ABC3 | Ga-Pt-Sb | 1,504.485672 | 10.287626 | 25.074761 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.01493736,
0,
0
],
[
0,
10.00995824,
0
],
[
0,
0,
10.00995824
]
],
"pbc": [
true,... | -263.033082 | [
[
0.37033989,
-0.02437549,
0.05598348
],
[
-0.21323158,
-0.20436124,
-0.01093918
],
[
-0.07090023,
-0.17983772,
-0.14835763
],
[
-0.3146958,
-0.05888639,
-0.05173618
],
[
-0.09849948,
0.13566993,
-0.11612473
],
[
-0.10718384,
0.... | [
-1.412960205,
0.163595471,
-0.034417935,
0.163595314,
-2.019684114,
0.132165345,
-0.034417523,
0.132165296,
-0.421328041
] | matpes-custom_67510f51969bff2ecc001996 | null | PBE | null | null | [
0.3753397776,
0.2955518377,
0.243676906,
0.3243110941,
0.2039446748,
0.3559402436,
0.2518544177,
0.1042973137,
0.3626870031,
0.4484991703,
0.2375191807,
0.3287486233,
3.0822781749,
2.938427728,
0.4689557238,
1.9177548377,
2.1445863768,
1.9491901986,
3.7124303495,
1.7270100457,
... | null | null | [
-0.023232,
-0.000342,
-0.008581,
-0.056144,
-0.000944,
-0.021228,
0.01121,
0.014084,
-0.004262,
-0.012134,
0.015368,
-0.014141,
-0.463849,
-0.486778,
-0.489466,
-0.541783,
-0.457249,
-0.470838,
-0.445276,
-0.571594,
-0.509698,
-0.477861,
-0.507685,
-0.409513,
0.133787... | {
"partial_charges": [
0.302582,
0.298985,
0.297144,
0.334353,
0.301933,
0.300074,
0.320696,
0.315985,
0.313765,
0.302027,
0.298827,
0.313365,
0.215472,
0.227971,
0.208256,
0.246679,
0.209453,
0.217439,
0.207709,
0.265815,
0.215253,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
9 | [
"Pb",
"Pm",
"Rh"
] | 3 | {
"Pm": 3,
"Rh": 2,
"Pb": 4
} | {
"Pm": 3,
"Rh": 2,
"Pb": 4
} | Pm3(RhPb2)2 | A2B3C4 | Pb-Pm-Rh | 235.649942 | 10.355812 | 26.183327 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.70895115,
8e-8,
1.25615459
],
[
2.00872803,
5.60903653,
1.92417887
],
[
0.13554621,
-0.04778389,
8.94... | -46.551532 | [
[
-0.19974105,
0.01891969,
0.28886244
],
[
-0.33708612,
0.10244272,
-0.09599564
],
[
0.11192184,
-0.07641914,
-0.34514596
],
[
0.66957132,
0.28482767,
-0.03820394
],
[
-0.98865454,
-0.391447,
0.00015662
],
[
0.13801798,
-0.53286... | [
-1.534701987,
-0.945389257,
-0.248155166,
-0.945389309,
-0.417104236,
-0.259630845,
-0.248155308,
-0.259629934,
-0.639779514
] | matpes-custom_67510f51969bff2ecc001997 | null | PBE | null | null | [
0.3517043516,
0.3651530173,
0.3707992947,
0.7286371492,
1.0633290073,
0.6043182754,
0.8588585532,
1.2115900263,
0.9659744991
] | null | null | [
0.339755,
0.414972,
0.349283,
-0.095034,
-0.11222,
-0.152024,
-0.148742,
-0.298868,
-0.297123
] | {
"partial_charges": [
1.060039,
1.117974,
1.068706,
-0.992793,
-1.026838,
-0.273458,
-0.283086,
-0.349555,
-0.32099
],
"bond_order_sums": [
2.831991,
2.762011,
2.818166,
4.427398,
4.302209,
3.708422,
3.638483,
4.233176,
4.311487
],
"spin... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Cr",
"Mo",
"Te"
] | 3 | {
"Cr": 1,
"Te": 1,
"Mo": 4
} | {
"Cr": 1,
"Te": 1,
"Mo": 4
} | CrTeMo4 | ABC4 | Cr-Mo-Te | 104.43989 | 8.957064 | 17.406648 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.73776624,
3.73776624
],
[
3.73776624,
0,
3.73776624
],
[
3.73776624,
3.73776624,
0
]
],
... | -52.017006 | [
[
-0.02576179,
-0.09660796,
0.16656712
],
[
0.13844325,
0.05985473,
-0.08409549
],
[
-0.86020409,
0.60211533,
0.12533792
],
[
0.05378833,
-0.37667323,
-0.14543361
],
[
0.73737908,
-0.47769069,
0.03363124
],
[
-0.04364478,
0.2890... | [
4.052669561,
0.908231535,
-0.221275319,
0.908231283,
3.867275852,
-0.039350654,
-0.221278455,
-0.039350745,
3.81019986
] | matpes-custom_67510f51969bff2ecc001998 | null | PBE | null | null | [
0.1942713906,
0.1726880818,
1.0574514368,
0.4073411857,
0.8792311205,
0.3076431301
] | null | null | [
0.128175,
-0.156646,
0.009033,
0.006146,
0.007037,
0.006255
] | {
"partial_charges": [
0.055668,
0.122922,
-0.035163,
-0.046253,
-0.047061,
-0.050114
],
"bond_order_sums": [
3.026316,
3.969489,
5.254199,
5.211172,
5.280291,
5.250502
],
"spin_moments": [
-0.007457,
-0.005768,
-0.041041,
0.017559,
0.008781,... | {
"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",
"Co",
"Cu",
"Th"
] | 4 | {
"Th": 24,
"Co": 12,
"Cu": 12,
"C": 12
} | {
"Th": 2,
"Co": 1,
"Cu": 1,
"C": 1
} | Th2CoCuC | ABCD2 | C-Co-Cu-Th | 1,165.236395 | 10.235955 | 19.420607 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.80170498,
0,
0
],
[
0,
12.93287542,
-0.15269982
],
[
0,
-2.86725496,
7.66824136
]
],
"... | -417.354225 | [
[
1.47306056,
-0.47598131,
0.18680872
],
[
1.34558754,
-2.20820791,
-2.27198129
],
[
-0.30922395,
0.14628077,
-0.20569091
],
[
0.35195969,
1.60400247,
-1.28967298
],
[
-1.9268685,
-0.36698087,
-0.03352783
],
[
0.52354642,
0.5624... | [
-1.93560813,
0.287156438,
0.143003802,
0.287157722,
-3.095496206,
0.186155559,
0.14300444,
0.18615418,
-4.221566913
] | matpes-custom_67510f51969bff2ecc001999 | null | PBE | null | null | [
1.5592828861,
3.442192177,
0.3991569433,
2.0880507519,
1.9617903279,
1.1290764789,
0.7427381336,
0.70610694,
1.5674963832,
3.6088727661,
2.4679044829,
0.3184585198,
0.493600571,
2.4480911066,
1.1239931836,
2.0068574073,
2.6041596898,
2.0472125381,
2.5334079577,
1.9982640555,
... | null | null | [
0.340289,
0.423102,
0.212041,
0.382932,
0.276688,
0.377721,
0.266939,
0.294847,
0.243857,
0.366818,
0.341544,
0.361633,
0.244562,
0.354313,
0.318991,
0.354002,
0.196533,
0.36893,
0.364896,
0.400686,
0.262954,
0.369306,
0.249503,
0.314361,
-0.068183,
-0.039797,
-0.... | {
"partial_charges": [
1.113647,
1.172269,
0.905285,
1.044832,
1.11284,
1.048392,
0.998743,
1.007089,
0.805122,
1.159643,
1.010907,
1.170291,
0.801949,
1.050287,
1.060629,
1.069306,
1.014384,
1.076733,
1.077472,
1.06727,
0.960633,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Hg",
"La",
"Na",
"Sb"
] | 4 | {
"Na": 4,
"La": 2,
"Hg": 2,
"Sb": 4
} | {
"Na": 2,
"La": 1,
"Hg": 1,
"Sb": 2
} | Na2LaHgSb2 | ABC2D2 | Hg-La-Na-Sb | 358.38119 | 5.828826 | 29.865099 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.63826951,
0,
0
],
[
0,
8.47010053,
0
],
[
0,
0,
9.12222254
]
],
"pbc": [
true,
... | -37.963234 | [
[
0.36510109,
-0.03811247,
-0.01133961
],
[
-0.00007608,
0.33044804,
0.07356056
],
[
0.03020769,
-0.13459679,
0.72852457
],
[
-0.27791978,
0.0673328,
0.16203324
],
[
0.17174879,
-0.10719609,
0.14206713
],
[
-0.45150349,
-1.32306... | [
-1.204017831,
-0.27593484,
0.059871093,
-0.275934867,
-0.304915166,
-0.220997476,
0.059870891,
-0.220997634,
-0.69670472
] | matpes-custom_67510f51969bff2ecc00199a | null | PBE | null | null | [
0.3672600619,
0.3385366582,
0.7414693854,
0.3286759513,
0.2473291693,
1.5436903322,
0.7629474272,
0.335371225,
0.6736083387,
0.4029930716,
0.8663234972,
1.2328814512
] | null | null | [
0.271697,
0.276064,
0.29542,
0.310858,
0.30945,
0.30684,
0.148959,
0.123557,
-0.486718,
-0.496418,
-0.451639,
-0.60807
] | {
"partial_charges": [
0.670503,
0.663414,
0.663774,
0.690688,
1.142918,
1.12526,
-0.04599,
-0.115605,
-1.119047,
-1.261618,
-1.078178,
-1.336118
],
"bond_order_sums": [
0.759753,
0.80574,
0.762041,
0.841915,
2.807218,
2.889241,
3.224574,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Bi",
"Nb",
"Os",
"Ta"
] | 4 | {
"Ta": 12,
"Nb": 24,
"Bi": 12,
"Os": 12
} | {
"Ta": 1,
"Nb": 2,
"Bi": 1,
"Os": 1
} | TaNb2BiOs | ABCD2 | Bi-Nb-Os-Ta | 1,437.366959 | 10.61879 | 23.956116 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.65996701,
0,
0
],
[
0,
10.0321249,
0
],
[
0,
0,
9.77331134
]
],
"pbc": [
true,
... | -483.770169 | [
[
-0.21786678,
-0.36251222,
-0.10865888
],
[
1.14214156,
0.79529699,
-0.77054637
],
[
1.42202776,
0.71899341,
1.09908601
],
[
-1.29055592,
0.30604171,
-0.01984017
],
[
2.85778356,
-3.33861855,
-0.12062793
],
[
-0.55152299,
2.451... | [
-5.069470168,
1.806733712,
-1.608310817,
1.806733805,
-8.110477896,
-0.583362726,
-1.608311381,
-0.583364198,
-2.039385463
] | matpes-custom_67510f51969bff2ecc00199b | null | PBE | null | null | [
0.4366781374,
1.590825683,
1.9357439219,
1.3264952858,
4.3963452771,
2.5836700597,
1.9116490852,
0.2210985239,
1.2816144399,
1.4434905839,
5.3755715568,
0.7237131748,
2.2219865577,
3.2546208344,
1.0164642087,
1.8269734776,
1.3019989042,
0.7446415042,
1.8558078757,
0.8975483433,... | null | null | [
0.05266,
-0.074757,
0.135221,
0.029834,
-0.090047,
0.018949,
0.073234,
0.109829,
0.09071,
-0.057176,
-0.061907,
0.097112,
0.230451,
0.196017,
0.20138,
0.187848,
0.227397,
0.189503,
0.193498,
0.223658,
0.094611,
0.020153,
0.198689,
0.215629,
0.10225,
0.212867,
0.10... | {
"partial_charges": [
-0.238861,
-0.366763,
-0.104466,
-0.145317,
-0.357133,
-0.175811,
-0.109882,
-0.116997,
-0.139297,
-0.320619,
-0.252063,
-0.147085,
0.407245,
0.447041,
0.3285,
0.448386,
0.352568,
0.406398,
0.305927,
0.392558,
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 | [
"Ac",
"Br",
"Sb",
"Sm"
] | 4 | {
"Ac": 18,
"Sm": 18,
"Sb": 18,
"Br": 18
} | {
"Ac": 1,
"Sm": 1,
"Sb": 1,
"Br": 1
} | AcSmSbBr | ABCD | Ac-Br-Sb-Sm | 2,149.961748 | 8.049843 | 29.86058 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.58360697,
0,
0
],
[
5.527869,
9.57454996,
0
],
[
8.2918035,
4.78727499,
13.54045839
]
],
... | -320.049657 | [
[
1.46918889,
-0.51963451,
-0.57279127
],
[
1.16499592,
-1.18607886,
-0.9570423
],
[
1.19927905,
2.78668455,
-0.68225593
],
[
0.35540992,
1.14478919,
-1.4423852
],
[
0.27470798,
-0.00219032,
-1.84521996
],
[
-0.94730223,
1.35722... | [
-4.54370171,
0.669332118,
0.514906244,
0.669332215,
-5.290275504,
0.073618954,
0.514906379,
0.073619103,
-5.43801794
] | matpes-custom_67510f51969bff2ecc00199c | null | PBE | null | null | [
1.6603089645,
1.9183139784,
3.1095585177,
1.8754555622,
1.8655578181,
3.1524131318,
1.4080936295,
2.2988862751,
2.3480699984,
0.9063567162,
2.8388718268,
1.7085214866,
1.7870896595,
1.7827272094,
2.4476308042,
0.7993255499,
0.8118976531,
0.6262614552,
0.7744861614,
2.1394312917... | null | null | [
0.337884,
0.294373,
0.311629,
0.323371,
0.446919,
0.37924,
0.191824,
0.283202,
0.359975,
0.215728,
0.342458,
0.358385,
0.35935,
0.332551,
0.276999,
0.313664,
0.288264,
0.290224,
0.337446,
0.413095,
0.428318,
0.391094,
0.401396,
0.473654,
0.440582,
0.432519,
0.3436... | {
"partial_charges": [
1.070008,
0.894942,
0.891635,
1.038981,
1.275344,
1.048776,
0.728331,
0.92309,
1.036055,
0.780479,
0.963131,
1.045218,
1.024114,
1.00636,
0.858882,
0.997453,
0.906322,
0.971627,
0.811007,
0.86875,
0.929292,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Be",
"Ni",
"Ta"
] | 3 | {
"Ta": 16,
"Be": 16,
"Ni": 32
} | {
"Ta": 1,
"Be": 1,
"Ni": 2
} | TaBeNi2 | ABC2 | Be-Ni-Ta | 798.288666 | 10.229111 | 12.47326 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.36912006,
1.15787374,
-0.17146936
],
[
-1.18345692,
8.36554074,
-0.17146936
],
[
0.19344484,
0.25637932,
... | -415.742217 | [
[
0.43813495,
0.32634889,
1.49670086
],
[
-1.23942938,
0.4768506,
-4.0531983
],
[
0.40039199,
1.65587743,
2.4422288
],
[
-0.26367502,
-1.06137441,
1.56951118
],
[
-0.80548817,
0.70781136,
-0.07846011
],
[
0.78586049,
3.90078686,... | [
-5.901282747,
-2.927134878,
-0.089423143,
-2.927135841,
-10.581834313,
0.591832468,
-0.089422224,
0.591831521,
-10.635941539
] | matpes-custom_67510f51969bff2ecc00199d | null | PBE | null | null | [
1.5932919685,
4.2652066939,
2.9777047067,
1.9129572652,
1.0751577104,
4.9009506239,
2.5083666091,
3.3591789406,
2.2431477387,
5.6650025566,
1.2125379439,
4.803845589,
1.8399678069,
2.6371274496,
1.1909557429,
4.2527537086,
1.1332245434,
2.409560844,
1.165964257,
1.6174198731,
... | null | null | [
0.031007,
-0.056818,
-0.082292,
-0.009558,
-0.059221,
-0.031005,
-0.035652,
-0.026646,
-0.08778,
-0.079371,
-0.107545,
-0.098752,
0.019931,
-0.081417,
-0.069635,
-0.074147,
0.14953,
0.169813,
0.15087,
0.148686,
0.128474,
0.137071,
0.142726,
0.140405,
0.130385,
0.145... | {
"partial_charges": [
0.378208,
0.311391,
0.243143,
0.380701,
0.304076,
0.376739,
0.365754,
0.433778,
0.245674,
0.332952,
0.416556,
0.33267,
0.460312,
0.357994,
0.302519,
0.246938,
0.374212,
0.434072,
0.374356,
0.397155,
0.293026,
... | {
"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",
"Ru",
"S",
"V"
] | 4 | {
"V": 1,
"Ru": 1,
"S": 2,
"Cl": 1
} | {
"V": 1,
"Ru": 1,
"S": 2,
"Cl": 1
} | VRuS2Cl | ABCD2 | Cl-Ru-S-V | 96.700928 | 4.320357 | 19.340186 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.57074304,
0,
0
],
[
0,
4.57074304,
0
],
[
0,
0,
4.62867865
]
],
"pbc": [
true,
... | -26.395763 | [
[
-0.05567689,
-0.75511824,
1.02599294
],
[
-0.66312721,
0.54722875,
-0.61813343
],
[
0.53949617,
1.61126185,
0.33595477
],
[
0.04892368,
-1.01632057,
0.2483395
],
[
0.13038424,
-0.38705179,
-0.99215379
]
] | [
-0.696367357,
0.743927396,
0.337570889,
0.743893973,
-1.319244199,
2.586852049,
0.337522641,
2.586884145,
-2.078290494
] | matpes-custom_67510f51969bff2ecc00199e | null | PBE | null | null | [
1.2751333206,
1.0589078991,
1.7320757703,
1.0473650437,
1.0729297653
] | null | null | [
0.763024,
0.353523,
-0.438267,
-0.451613,
-0.226668
] | {
"partial_charges": [
1.227414,
0.625286,
-0.703713,
-0.751602,
-0.397385
],
"bond_order_sums": [
3.279601,
1.951044,
2.932878,
2.825853,
2.339244
],
"spin_moments": [
-1.462249,
3.00913,
0.152257,
0.127865,
0.048302
],
"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 | [
"B",
"Be",
"Na"
] | 3 | {
"Na": 16,
"Be": 32,
"B": 16
} | {
"Na": 1,
"Be": 2,
"B": 1
} | NaBe2B | ABC2 | B-Be-Na | 805.408632 | 1.709595 | 12.58451 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.95046702,
0.0099659,
-0.03264044
],
[
1.70995482,
10.05060346,
0.04027046
],
[
1.62723206,
3.82589732,
... | -224.864388 | [
[
0.24116446,
0.09978447,
1.14676978
],
[
-0.04154204,
-0.32523672,
0.27131221
],
[
0.71663694,
0.29891644,
0.70598158
],
[
0.15673389,
0.21663931,
-0.14733748
],
[
0.1086219,
0.11527385,
-0.68821258
],
[
0.24623944,
0.179404,
... | [
-4.125314904,
0.67420051,
0.67857192,
0.6742006,
-3.002116216,
0.242945824,
0.678572354,
0.242946419,
-4.050281611
] | matpes-custom_67510f51969bff2ecc00199f | null | PBE | null | null | [
1.1760944543,
0.4255760571,
1.0494424868,
0.3052972911,
0.7062034643,
0.8337873411,
0.6365799568,
0.2367199078,
1.71279758,
1.8244184757,
0.6265106389,
0.526457025,
1.0311108668,
0.6480931491,
2.1654297229,
0.984310788,
0.8967639977,
1.8314361344,
1.8096160909,
1.0218224121,
... | null | null | [
0.46851,
0.341578,
0.345857,
0.346416,
0.226202,
0.478753,
0.425281,
0.349029,
0.281219,
0.26065,
0.373522,
0.352444,
0.347653,
0.356708,
0.345071,
0.338546,
0.266747,
0.250494,
0.121163,
0.207159,
0.326323,
0.301755,
0.170965,
0.135444,
0.26898,
0.462113,
0.13571... | {
"partial_charges": [
0.649919,
0.58394,
0.552296,
0.578564,
0.430646,
0.628442,
0.66027,
0.529419,
0.566271,
0.51364,
0.515087,
0.59772,
0.46616,
0.544615,
0.606682,
0.541846,
0.290215,
0.268472,
-0.052627,
0.129595,
0.258879,
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 | [
"Fe",
"Gd",
"I"
] | 3 | {
"Gd": 4,
"Fe": 4,
"I": 2
} | {
"Gd": 2,
"Fe": 2,
"I": 1
} | Gd2Fe2I | AB2C2 | Fe-Gd-I | 236.138779 | 7.778773 | 23.613878 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.95980763,
0,
0
],
[
-1.97990381,
3.42929448,
0
],
[
0,
0,
17.38955403
]
],
"pbc": [
... | -87.482356 | [
[
-0.28151145,
-0.30487561,
-0.23143055
],
[
-0.22217537,
-0.24552934,
0.62923006
],
[
-0.47692323,
-0.23817329,
-0.03828191
],
[
-0.00548876,
-0.03233286,
-0.27080884
],
[
0.51139335,
-0.11392925,
-0.34134268
],
[
0.57011279,
-... | [
-0.907828999,
0.139940708,
0.337677069,
0.139940814,
-1.392763622,
0.028081475,
0.337673702,
0.028078279,
-1.196875781
] | matpes-custom_67510f51969bff2ecc0019a0 | null | PBE | null | null | [
0.4751399094,
0.7110393943,
0.5344602773,
0.2727874047,
0.6253142071,
1.7110741801,
2.1508818441,
0.6030481609,
0.1416076887,
0.2161954453
] | null | null | [
0.238747,
0.238925,
0.247568,
0.245774,
-0.22369,
-0.214198,
-0.21804,
-0.224764,
-0.041204,
-0.049118
] | {
"partial_charges": [
0.96812,
1.014681,
0.969001,
0.977766,
-0.729756,
-0.687814,
-0.698827,
-0.735224,
-0.540674,
-0.537271
],
"bond_order_sums": [
2.923134,
2.925785,
2.934902,
2.836342,
4.885507,
4.840363,
4.862339,
4.892702,
2.08601... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cu",
"K",
"Mg"
] | 3 | {
"K": 1,
"Mg": 1,
"Cu": 3
} | {
"K": 1,
"Mg": 1,
"Cu": 3
} | KMgCu3 | ABC3 | Cu-K-Mg | 127.990961 | 3.295901 | 25.598192 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.03956557,
0,
0
],
[
0,
5.03956557,
0
],
[
0,
0,
5.03956557
]
],
"pbc": [
true,
... | -6.635703 | [
[
0.05050141,
0.00143232,
0.92040864
],
[
-0.04777248,
-0.10329224,
-0.22706756
],
[
-0.04763591,
-0.46903101,
0.77434743
],
[
-0.1474845,
0.12958386,
-2.1209582
],
[
0.19239148,
0.44130707,
0.6532697
]
] | [
0.074679387,
-0.042081301,
-0.091057001,
-0.04208116,
0.007432621,
0.109477053,
-0.091057202,
0.109477369,
-2.015329997
] | matpes-custom_67510f51969bff2ecc0019a1 | null | PBE | null | null | [
0.9217941791,
0.2539904988,
0.9065722313,
2.1300251972,
0.8114972043
] | null | null | [
0.391256,
0.183853,
-0.18194,
-0.210969,
-0.1822
] | {
"partial_charges": [
0.793019,
0.483296,
-0.433386,
-0.406804,
-0.436125
],
"bond_order_sums": [
2.220617,
1.387235,
1.913518,
1.998257,
1.9028
],
"spin_moments": [
-0.000051,
-0.000068,
0.000034,
0.000105,
0.000061
],
"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 | [
"Mn",
"Os",
"Zn"
] | 3 | {
"Mn": 16,
"Zn": 32,
"Os": 16
} | {
"Mn": 1,
"Zn": 2,
"Os": 1
} | MnZn2Os | ABC2 | Mn-Os-Zn | 886.935072 | 11.262868 | 13.85836 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.80941326,
0,
0
],
[
0,
10.42566136,
-0.02614172
],
[
0,
1.02166404,
9.65441598
]
],
"pb... | -335.447312 | [
[
0.80399626,
-0.45881289,
-0.04285311
],
[
-0.69768354,
-1.29252313,
-0.25695832
],
[
0.18986545,
0.4163896,
-0.51125095
],
[
0.70312437,
0.60223863,
0.36501455
],
[
1.4999197,
-0.67658087,
0.09525901
],
[
-1.39962024,
-0.34649... | [
-8.253619176,
-0.259971046,
0.35438706,
-0.259972067,
-9.573740329,
0.631165052,
0.354384369,
0.631160559,
-6.861855202
] | matpes-custom_67510f51969bff2ecc0019a2 | null | PBE | null | null | [
0.9266906944,
1.4911089638,
0.6861535703,
0.9951436423,
1.6482096526,
1.5545106579,
1.130930249,
1.5656148257,
1.6224964326,
1.2239089846,
1.6754404628,
2.111954942,
2.5469482115,
1.4780403535,
1.5579007702,
2.5587981502,
2.1643902448,
1.1097709527,
1.0078445369,
1.8544331107,
... | null | null | [
-0.138543,
-0.153829,
-0.118187,
-0.158738,
-0.17189,
-0.194417,
-0.172321,
-0.159321,
-0.12751,
-0.153579,
-0.178028,
-0.16147,
-0.147459,
-0.164651,
-0.169067,
-0.176308,
0.129709,
0.119853,
0.129596,
0.139877,
0.14584,
0.116965,
0.129783,
0.118127,
0.116155,
0.12... | {
"partial_charges": [
0.071426,
0.056588,
0.14794,
0.051419,
0.04144,
-0.026694,
0.01578,
0.054823,
0.087731,
0.080452,
-0.018118,
0.075526,
0.058023,
0.062908,
0.059553,
-0.01154,
0.227785,
0.15663,
0.18081,
0.172105,
0.197098,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
52 | [
"Ac",
"La",
"S"
] | 3 | {
"Ac": 8,
"La": 12,
"S": 32
} | {
"Ac": 2,
"La": 3,
"S": 8
} | Ac2La3S8 | A2B3C8 | Ac-La-S | 1,432.763446 | 5.225762 | 27.553143 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.66534334,
-0.00002378,
0.00002554
],
[
0.00003632,
8.87583169,
-5.10086036
],
[
-0.00006468,
-1.66256454,
... | -316.463914 | [
[
0.71315166,
-0.40467774,
0.12354929
],
[
0.05555837,
0.93749286,
-0.15544904
],
[
1.14634046,
0.2927945,
-0.48770782
],
[
-0.32594462,
1.14038044,
0.19992889
],
[
-0.07202106,
0.79210234,
1.19828857
],
[
0.34371919,
-0.1481896... | [
-2.807518586,
0.755451434,
-0.32635035,
0.755451325,
-2.633419414,
0.023413868,
-0.326350369,
0.023413665,
-1.300298839
] | matpes-custom_67510f51969bff2ecc0019a3 | null | PBE | null | null | [
0.829224813,
0.9519159622,
1.2797202769,
1.202779699,
1.4382310827,
0.3843449449,
2.1291448209,
3.5270949045,
2.4908922898,
1.6323993817,
0.9241682849,
1.5213388683,
2.034459916,
1.7339249719,
1.3288811941,
1.7299979028,
2.812406683,
1.4293303045,
1.964286602,
0.7988967641,
1... | null | null | [
0.840238,
0.831965,
0.83766,
0.826585,
0.832333,
0.837737,
0.880125,
0.860893,
0.789578,
0.812845,
0.817218,
0.710536,
0.824407,
0.778037,
0.769878,
0.809623,
0.886723,
0.737741,
0.910941,
0.814036,
-0.501661,
-0.579664,
-0.498916,
-0.565449,
-0.522661,
-0.509004,
... | {
"partial_charges": [
1.73962,
1.692514,
1.609974,
1.645055,
1.734094,
1.716732,
1.647585,
1.678093,
1.359601,
1.502192,
1.521878,
1.296406,
1.471482,
1.465346,
1.25401,
1.47943,
1.517812,
1.299906,
1.590486,
1.552285,
-0.936749,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ge",
"Sr"
] | 2 | {
"Sr": 18,
"Ge": 54
} | {
"Sr": 1,
"Ge": 3
} | SrGe3 | AB3 | Ge-Sr | 1,944.804568 | 4.695845 | 27.011175 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.2434349,
0,
0
],
[
0,
13.2434349,
0
],
[
-4.4144783,
-4.4144783,
11.08854808
]
],
"pbc... | -263.18553 | [
[
0.6853593,
0.95581923,
0.392409
],
[
0.78555118,
1.03708747,
-0.45549663
],
[
0.87332815,
0.29319291,
-0.06603582
],
[
-1.97825503,
1.74661147,
-0.06758764
],
[
-0.41143353,
-0.4134461,
-1.12626925
],
[
0.00595602,
0.34448542,... | [
-4.457297514,
-0.176068427,
-0.03822572,
-0.176068124,
-4.497826769,
-0.438704326,
-0.038225728,
-0.438704711,
-1.708767084
] | matpes-custom_67510f51969bff2ecc0019a4 | null | PBE | null | null | [
1.2398760397,
1.3784477708,
0.9235934547,
2.6398319416,
1.2683444527,
0.3952370849,
1.5633112395,
1.6879202088,
1.0978299408,
0.8362490207,
0.5235537635,
1.1717301888,
0.9086122593,
0.7948251028,
0.8189840928,
1.4215638698,
0.9399476798,
1.5988752204,
1.3844129435,
0.4667137664... | null | null | [
0.526537,
0.437475,
0.649973,
0.539432,
0.536525,
0.469936,
0.573902,
0.470196,
0.474993,
0.486879,
0.38052,
0.505976,
0.540792,
0.461087,
0.44313,
0.538112,
0.504571,
0.62742,
-0.281587,
0.004435,
-0.099757,
-0.367746,
-0.117799,
-0.121894,
-0.218965,
-0.002687,
... | {
"partial_charges": [
1.098796,
1.035852,
1.101105,
1.087653,
1.048706,
1.102806,
1.078323,
1.038019,
0.978826,
1.021235,
0.992307,
1.057344,
1.057092,
0.997741,
1.028212,
1.062902,
1.068412,
1.080059,
-0.513738,
-0.179281,
-0.19256,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ac",
"Mg",
"Sn"
] | 3 | {
"Ac": 12,
"Mg": 24,
"Sn": 24
} | {
"Ac": 1,
"Mg": 2,
"Sn": 2
} | Ac(MgSn)2 | AB2C2 | Ac-Mg-Sn | 1,686.981562 | 6.059862 | 28.116359 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.02017117,
0,
0
],
[
0,
9.34681234,
-0.00217442
],
[
-4.6733904,
-4.67600192,
12.87449472
]
... | -196.265056 | [
[
-0.36770784,
-0.26401328,
-0.10881558
],
[
-0.0653212,
0.25524957,
0.20344324
],
[
-0.4658279,
0.65898488,
-0.07060277
],
[
-0.32410784,
0.18077136,
0.17197895
],
[
-0.01998394,
0.90628581,
-0.39768277
],
[
0.42489676,
0.39772... | [
-2.712008385,
-0.189900016,
-0.250478079,
-0.189900058,
-1.740134421,
-0.192047178,
-0.25047827,
-0.192047217,
-2.284071363
] | matpes-custom_67510f51969bff2ecc0019a5 | null | PBE | null | null | [
0.4655672863,
0.332878888,
0.8100873136,
0.4090243707,
0.9899014662,
0.5820867495,
0.0610143381,
0.4077311158,
0.5167127629,
0.1842137706,
0.4773153779,
0.2974185594,
3.1430502784,
3.7577592572,
2.0216637055,
1.23202927,
2.8400205552,
1.6717793226,
0.7608210518,
1.2081258523,
... | null | null | [
0.345022,
0.329565,
0.347604,
0.334304,
0.308275,
0.323235,
0.312705,
0.3306,
0.34987,
0.349102,
0.357276,
0.359627,
0.215886,
0.259625,
0.194366,
0.20533,
0.24403,
0.24337,
0.206191,
0.217668,
0.228221,
0.22798,
0.218836,
0.20506,
0.249118,
0.226859,
0.22352,
0... | {
"partial_charges": [
0.966193,
0.947659,
0.954294,
0.952105,
0.824699,
0.91563,
0.85389,
0.950921,
1.02534,
0.995245,
1.062002,
1.033508,
0.59537,
0.658239,
0.496026,
0.566305,
0.638667,
0.711487,
0.594336,
0.646983,
0.650842,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ba",
"H",
"Sn",
"Tl"
] | 4 | {
"Ba": 24,
"Tl": 12,
"Sn": 12,
"H": 12
} | {
"Ba": 2,
"Tl": 1,
"Sn": 1,
"H": 1
} | Ba2TlSnH | ABCD2 | Ba-H-Sn-Tl | 1,841.981344 | 6.477306 | 30.699689 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.06548206,
0,
0
],
[
0,
11.06548206,
0
],
[
0,
0,
15.04334967
]
],
"pbc": [
true,... | -168.078419 | [
[
-0.58621724,
-0.6189485,
-0.11951278
],
[
0.64343701,
0.44814152,
0.02668704
],
[
-0.43051724,
0.43435221,
-2.63706882
],
[
1.71536923,
1.06588163,
-0.38978527
],
[
0.82235567,
-0.1111375,
1.69198229
],
[
-2.01434798,
-0.30867... | [
-3.568471909,
0.201931983,
0.190434642,
0.201931954,
-3.756836934,
-0.020709549,
0.190434644,
-0.020709593,
-3.835393441
] | matpes-custom_67510f51969bff2ecc0019a6 | null | PBE | null | null | [
0.8608316924,
0.7845726263,
2.7070535454,
2.056824689,
1.8845223431,
2.3210819785,
1.8960945635,
1.0356935153,
1.3896076952,
1.7537333635,
0.7239547386,
0.772985391,
0.792688683,
2.1167927444,
1.4573771943,
1.3040186788,
1.9642736697,
1.0883796309,
2.1463631767,
1.9162149758,
... | null | null | [
0.241938,
0.221866,
0.31882,
0.23993,
0.297837,
0.284465,
0.181604,
0.164729,
0.229873,
0.304302,
0.225891,
0.278481,
0.220487,
0.30378,
0.242369,
0.239292,
0.285834,
0.220479,
0.25355,
0.298936,
0.239249,
0.308834,
0.305666,
0.339249,
-0.079497,
-0.111559,
-0.038... | {
"partial_charges": [
0.872091,
0.887279,
1.029272,
0.955051,
0.951853,
0.889198,
0.908265,
0.756637,
0.777051,
0.989642,
1.036575,
1.034196,
0.978007,
0.960338,
0.977841,
0.934741,
0.86465,
0.978745,
0.881385,
0.952966,
1.003736,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"K",
"Na",
"Pb"
] | 3 | {
"K": 4,
"Na": 4,
"Pb": 2
} | {
"K": 2,
"Na": 2,
"Pb": 1
} | K2Na2Pb | AB2C2 | K-Na-Pb | 433.499922 | 2.5387 | 43.349992 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.48864625,
0,
0
],
[
0,
9.48864625,
0
],
[
0,
0,
4.81482506
]
],
"pbc": [
true,
... | -14.714776 | [
[
-0.48338231,
-0.18803902,
-0.02768797
],
[
0.03760213,
-0.49703172,
0.37250647
],
[
-0.00700167,
0.48767485,
0.05324665
],
[
-0.04588237,
-0.05711244,
-0.14858201
],
[
0.276824,
0.33460725,
-0.10880694
],
[
-0.06301948,
0.1281... | [
-0.003147992,
0.300683573,
-0.023090162,
0.300683607,
-0.467855952,
0.079002637,
-0.023090289,
0.079002726,
-0.631331033
] | matpes-custom_67510f51969bff2ecc0019a7 | null | PBE | null | null | [
0.5194071181,
0.622266439,
0.4906230615,
0.1656612096,
0.4476968717,
0.5076055935,
0.1131613661,
0.3853702722,
0.3473649393,
0.363983666
] | null | null | [
0.106344,
0.074305,
0.090766,
0.076763,
0.08386,
0.105512,
0.086153,
0.101735,
-0.38109,
-0.344348
] | {
"partial_charges": [
0.349312,
0.386086,
0.337035,
0.356517,
0.108694,
0.196519,
0.168503,
0.186463,
-1.068753,
-1.020376
],
"bond_order_sums": [
1.07458,
1.202206,
1.153145,
1.068278,
0.867169,
0.958654,
0.818136,
0.889715,
1.960492,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ir",
"Se",
"Zn"
] | 3 | {
"Zn": 18,
"Ir": 18,
"Se": 36
} | {
"Zn": 1,
"Ir": 1,
"Se": 2
} | ZnIrSe2 | ABC2 | Ir-Se-Zn | 1,373.985707 | 9.039793 | 19.083135 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.02584984,
0,
0
],
[
0,
12.68181999,
-0.08484963
],
[
0,
4.16496243,
11.97576165
]
],
"p... | -294.023164 | [
[
-0.25952131,
0.14182318,
0.91020846
],
[
0.79183947,
0.66940285,
0.4647341
],
[
-0.24122845,
-0.57915976,
0.06552298
],
[
0.6184902,
-1.14985385,
0.20751743
],
[
0.41485878,
-0.25031118,
0.28486419
],
[
-0.47589102,
-1.3384825... | [
-4.595485417,
-0.059451846,
0.456954687,
-0.059450577,
-4.735867202,
2.343777904,
0.456953536,
2.343778886,
-6.861997613
] | matpes-custom_67510f51969bff2ecc0019a8 | null | PBE | null | null | [
0.9570499284,
1.1362604039,
0.6308014375,
1.3220277938,
0.5620596952,
1.9351371407,
1.3739369922,
1.4774671382,
1.6619704462,
2.2485868061,
0.5241870371,
0.7970059362,
0.8163599943,
3.7090531207,
2.2976496837,
0.787368272,
1.041845931,
1.2773408314,
1.2221475563,
1.5333780952,
... | null | null | [
0.266484,
0.29501,
0.290027,
0.258491,
0.273692,
0.308074,
0.296284,
0.258074,
0.290338,
0.256922,
0.282764,
0.282946,
0.24534,
0.315404,
0.283213,
0.262676,
0.259283,
0.306864,
0.141834,
0.180537,
0.147605,
0.1579,
0.203366,
0.157017,
0.107209,
0.190777,
0.14148,... | {
"partial_charges": [
0.34841,
0.390073,
0.380873,
0.369093,
0.34912,
0.395677,
0.381084,
0.349633,
0.369847,
0.358587,
0.383018,
0.375903,
0.341967,
0.401341,
0.369999,
0.352179,
0.359198,
0.396824,
-0.08259,
-0.014537,
-0.085011,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"In",
"Ir",
"S"
] | 3 | {
"In": 3,
"Ir": 1,
"S": 1
} | {
"In": 3,
"Ir": 1,
"S": 1
} | In3IrS | ABC3 | In-Ir-S | 136.162575 | 6.935888 | 27.232515 | {
"crystal_system": "trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.14461151,
0,
0
],
[
0,
5.14461151,
0
],
[
0,
0,
5.14461151
]
],
"pbc": [
true,
... | -20.757006 | [
[
-0.0591099,
-0.86460152,
0.03602974
],
[
-0.05822365,
0.09021636,
-0.5335782
],
[
0.39574476,
0.07337783,
0.05428751
],
[
-0.33242033,
0.78409734,
0.48381733
],
[
0.05400913,
-0.08309002,
-0.04055638
]
] | [
-0.518343459,
-0.014555559,
-0.009150034,
-0.014555846,
-0.737270153,
0.015421699,
-0.009149977,
0.015421339,
-0.5665451
] | matpes-custom_67510f51969bff2ecc0019aa | null | PBE | null | null | [
0.8673683824,
0.5442744533,
0.406134651,
0.9794851317,
0.1070782775
] | null | null | [
0.077408,
0.078046,
0.078449,
0.097461,
-0.331364
] | {
"partial_charges": [
0.653748,
0.654064,
0.654163,
-1.204442,
-0.757533
],
"bond_order_sums": [
2.860834,
2.856847,
2.8548,
5.864778,
1.299872
],
"spin_moments": [
0.023534,
0.023286,
0.023215,
0.100798,
0.32961
],
"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
} |
60 | [
"Hg",
"Sb",
"Te",
"Zn"
] | 4 | {
"Zn": 12,
"Hg": 12,
"Sb": 12,
"Te": 24
} | {
"Zn": 1,
"Hg": 1,
"Sb": 1,
"Te": 2
} | ZnHgSbTe2 | ABCD2 | Hg-Sb-Te-Zn | 1,848.40604 | 6.931325 | 30.806767 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.89944832,
0,
0
],
[
0,
10.89944832,
0
],
[
0,
0,
15.55923879
]
],
"pbc": [
true,... | -119.781902 | [
[
0.01807132,
0.49687774,
0.18756734
],
[
-0.04097928,
-0.45112515,
-0.30653975
],
[
0.27695229,
-0.61151473,
1.22994096
],
[
0.37821989,
-0.12339316,
-0.34351847
],
[
-1.41680399,
-0.30071966,
0.04228304
],
[
-0.14271345,
-0.58... | [
-1.492580411,
-0.263896864,
0.019432241,
-0.263897007,
-3.282529505,
0.66309104,
0.01943222,
0.663091078,
-2.350862735
] | matpes-custom_67510f51969bff2ecc0019ab | null | PBE | null | null | [
0.5314090403,
0.5469550445,
1.4012164719,
0.5256244823,
1.4489836836,
0.6189952151,
1.2766343505,
0.9335830472,
0.2812095571,
1.8029248535,
0.2067880886,
0.3274713866,
1.0503176519,
0.3953230479,
0.1303394973,
0.1755626035,
1.75258067,
0.0345580253,
0.2074814082,
0.1683086725,
... | null | null | [
0.202302,
0.184517,
0.248863,
0.196346,
0.216149,
0.212458,
0.229439,
0.233003,
0.229303,
0.213664,
0.206646,
0.207462,
0.12435,
0.065104,
0.063682,
0.023595,
0.134234,
0.072789,
0.019459,
0.013509,
0.086372,
0.070506,
0.090019,
0.101798,
-0.039087,
-0.056045,
-0.... | {
"partial_charges": [
0.190863,
0.159591,
0.215538,
0.182682,
0.151086,
0.230385,
0.205961,
0.199607,
0.139765,
0.175979,
0.177426,
0.238884,
0.092114,
0.050807,
0.052795,
-0.017971,
0.084092,
0.068005,
-0.004723,
-0.019414,
0.055495... | {
"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",
"Ru",
"V"
] | 3 | {
"V": 1,
"Fe": 1,
"Ru": 2
} | {
"V": 1,
"Fe": 1,
"Ru": 2
} | VFeRu2 | ABC2 | Fe-Ru-V | 53.256056 | 9.632417 | 13.314014 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.08307353,
0,
0
],
[
0,
4.15616286,
0
],
[
0,
0,
4.15616286
]
],
"pbc": [
true,
... | -35.808165 | [
[
0.57850783,
0.09774655,
-0.35619371
],
[
-0.54036265,
0.35592831,
0.01877444
],
[
-0.37344203,
-0.09465011,
0.25994596
],
[
0.33529686,
-0.35902475,
0.0774733
]
] | [
1.29719383,
-0.511341447,
0.070393487,
-0.511344668,
-0.209157736,
0.431209532,
0.070383972,
0.431228553,
-1.776846637
] | matpes-custom_67510f51969bff2ecc0019ac | null | PBE | null | null | [
0.6863669984,
0.6473246751,
0.4647467001,
0.4973176728
] | null | null | [
0.178027,
-0.075181,
-0.051814,
-0.051031
] | {
"partial_charges": [
0.724118,
0.192369,
-0.457042,
-0.459445
],
"bond_order_sums": [
3.825977,
3.889485,
5.030096,
4.982683
],
"spin_moments": [
-0.250881,
2.346221,
0.37467,
0.347212
],
"dipoles": [
[
0.040992,
-0.002364,
-0.036899
... | {
"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",
"Ir",
"O",
"P"
] | 4 | {
"P": 2,
"Ir": 1,
"O": 1,
"F": 1
} | {
"P": 2,
"Ir": 1,
"O": 1,
"F": 1
} | P2IrOF | ABCD2 | F-Ir-O-P | 84.140032 | 5.706741 | 16.828006 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7630671,
0,
0
],
[
0,
4.7630671,
0
],
[
0,
0,
3.70876465
]
],
"pbc": [
true,
... | -26.37737 | [
[
-0.96471447,
-0.35745004,
1.54329656
],
[
1.61117945,
-2.15611979,
3.59630229
],
[
-0.14040373,
1.39019706,
-1.59875757
],
[
-0.15746316,
-0.42576173,
-0.02191945
],
[
-0.3485981,
1.5491345,
-3.51892183
]
] | [
-3.558571582,
-1.237973583,
0.15517263,
-1.237977907,
0.4904126,
2.157520499,
0.155190877,
2.157534472,
-9.764138491
] | matpes-custom_67510f51969bff2ecc0019ad | null | PBE | null | null | [
1.8547799901,
4.4920086743,
2.1232962207,
0.4544756977,
3.8605892271
] | null | null | [
-0.123503,
0.024992,
0.577678,
-0.425956,
-0.053211
] | {
"partial_charges": [
0.015864,
0.225876,
0.252759,
-0.407533,
-0.086967
],
"bond_order_sums": [
3.270696,
3.564054,
4.826819,
2.413882,
1.880661
],
"spin_moments": [
0.000057,
0.000048,
0.000079,
0.000023,
-0.000009
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"As",
"Hg",
"Tl"
] | 3 | {
"Tl": 18,
"Hg": 36,
"As": 18
} | {
"Tl": 1,
"Hg": 2,
"As": 1
} | TlHg2As | ABC2 | As-Hg-Tl | 1,829.644062 | 11.116639 | 25.411723 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.19114223,
0,
0
],
[
0,
10.19114223,
0
],
[
0,
0,
17.61655098
]
],
"pbc": [
true,... | -105.736238 | [
[
0.33146202,
1.02349434,
0.58928486
],
[
1.14928525,
-3.90938719,
1.95697846
],
[
-2.91973736,
0.64141935,
0.41228069
],
[
0.08988734,
3.11184914,
0.69494377
],
[
0.43048249,
-1.70298194,
-0.03585105
],
[
-1.30103519,
0.4238889... | [
-6.749186606,
-0.005856604,
0.406286169,
-0.005856826,
-7.892608808,
-0.257249598,
0.406286137,
-0.257249292,
-5.717242195
] | matpes-custom_67510f51969bff2ecc0019ae | null | PBE | null | null | [
1.2266476189,
4.5203904124,
3.0176580988,
3.1897698424,
1.7569143291,
1.7076149257,
0.7725705962,
0.1849290509,
3.1337475772,
0.7584916564,
0.5458310795,
0.9161687559,
0.7093560841,
1.1866134051,
0.6559672949,
0.8588704812,
0.6594878198,
0.8794992383,
0.5796365499,
2.9757001626... | null | null | [
-0.070063,
-0.118385,
-0.091375,
-0.068567,
-0.064453,
-0.096575,
-0.084364,
-0.058548,
-0.093304,
-0.068599,
-0.064709,
-0.092843,
-0.068588,
-0.073761,
-0.073237,
-0.076433,
-0.050999,
-0.10402,
0.110751,
0.230436,
0.107321,
0.148484,
0.175634,
0.14573,
0.096872,
... | {
"partial_charges": [
0.105869,
0.068398,
0.089421,
0.084447,
0.053048,
0.051281,
0.070195,
0.076332,
0.08668,
0.074548,
0.089952,
0.080238,
0.097038,
0.076117,
0.07527,
0.077901,
0.100353,
0.05733,
-0.022495,
0.041768,
0.015107,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ac",
"Ag",
"Cu",
"Rh"
] | 4 | {
"Ac": 4,
"Cu": 2,
"Ag": 2,
"Rh": 2
} | {
"Ac": 2,
"Cu": 1,
"Ag": 1,
"Rh": 1
} | Ac2CuAgRh | ABCD2 | Ac-Ag-Cu-Rh | 264.266405 | 9.15291 | 26.426641 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.51644763,
0,
0
],
[
0,
7.71193752,
0.42616521
],
[
0,
-2.7973262,
7.43261749
]
],
"pbc"... | -46.617686 | [
[
0.80672428,
0.54659019,
0.06081534
],
[
-0.31409234,
0.33473945,
-0.21577878
],
[
0.40150443,
-0.23463809,
1.12741455
],
[
-0.37852566,
0.19439707,
-0.66958108
],
[
-0.3410439,
-0.738289,
-0.50537066
],
[
0.33706572,
-0.372769... | [
-1.082149878,
0.216338613,
-0.08104246,
0.216338571,
-1.127343361,
0.189817338,
-0.081042679,
0.189817288,
-1.976532054
] | matpes-custom_67510f51969bff2ecc0019af | null | PBE | null | null | [
0.9763520909,
0.5072129526,
1.219559104,
0.7933540942,
0.9574868632,
0.5029464332,
0.8982994642,
0.4005872811,
1.2535707429,
0.6171171342
] | null | null | [
0.045102,
0.087204,
0.067153,
0.060229,
0.027521,
0.02677,
0.028579,
0.031595,
-0.184086,
-0.190068
] | {
"partial_charges": [
0.960105,
0.87514,
0.902713,
0.932904,
-0.235086,
-0.235522,
-0.63981,
-0.590565,
-0.970427,
-0.999452
],
"bond_order_sums": [
3.493653,
3.282634,
3.381388,
3.49626,
3.000338,
2.947778,
3.149562,
2.817204,
4.304518,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
11 | [
"Be",
"Co",
"V"
] | 3 | {
"Be": 1,
"V": 8,
"Co": 2
} | {
"Be": 1,
"V": 8,
"Co": 2
} | Be(V4Co)2 | AB2C8 | Be-Co-V | 148.949451 | 5.957791 | 13.540859 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.11046043,
-0.98123425,
-0.74452029
],
[
-1.1209524,
6.53322862,
0.61933421
],
[
-1.1209524,
2.35562907,
... | -85.122366 | [
[
0.36200075,
0.30826852,
-0.21221112
],
[
-0.63842863,
-0.16534955,
0.55718804
],
[
0.30947914,
-0.04021645,
-0.09045168
],
[
-0.29441719,
0.42919481,
0.04131066
],
[
-0.67714441,
-0.40708804,
0.2035609
],
[
1.0312505,
-0.52127... | [
-2.907394636,
-0.127089827,
0.71497709,
-0.127090237,
-3.738311479,
0.469731755,
0.714972943,
0.469735704,
2.005096603
] | matpes-custom_67510f51969bff2ecc0019b0 | null | PBE | null | null | [
0.5206799236,
0.8633597751,
0.3249249257,
0.522107496,
0.8158935374,
1.207405812,
0.8715603333,
0.3559500377,
1.1299821971,
0.0849415137,
1.724191641
] | null | null | [
0.044511,
0.06046,
0.042022,
0.082231,
0.076589,
0.044962,
0.035547,
0.035404,
0.067463,
-0.253949,
-0.235239
] | {
"partial_charges": [
0.025494,
0.102276,
0.180594,
0.284441,
0.2462,
0.239599,
0.145801,
-0.000878,
0.072834,
-0.659136,
-0.637226
],
"bond_order_sums": [
2.783554,
4.047636,
4.231934,
3.951014,
3.935234,
4.270054,
4.125445,
4.1794,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"In",
"Mg",
"P"
] | 3 | {
"Mg": 48,
"In": 12,
"P": 12
} | {
"Mg": 4,
"In": 1,
"P": 1
} | Mg4InP | ABC4 | In-Mg-P | 1,591.811336 | 3.042048 | 22.108491 | {
"crystal_system": "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,
12.14361636,
12.14361636
],
[
8.09574424,
0,
8.09574424
],
[
8.09574424,
8.09574424,
0
]
]... | -152.269248 | [
[
-0.75063741,
0.64173137,
0.27973831
],
[
-0.24138507,
-0.22019635,
-0.27594034
],
[
-0.06394818,
-0.27602108,
-0.33671483
],
[
0.59629164,
0.48425629,
0.43554837
],
[
-0.16724957,
0.38836972,
-0.10851986
],
[
-0.350102,
-0.517... | [
-0.33686846,
0.259848095,
0.3398683,
0.259847945,
-0.286068042,
-0.034526904,
0.339868338,
-0.034527002,
-0.478948513
] | matpes-custom_67510f51969bff2ecc0019b1 | null | PBE | null | null | [
1.0264157026,
0.4276637181,
0.4400612265,
0.8830460107,
0.4365547137,
0.8025412832,
0.5997271774,
0.3272417786,
0.9249490099,
1.3932602051,
0.9649930752,
0.7168571222,
1.1882539519,
0.2625624558,
0.4419861881,
1.8154565792,
1.9781197759,
1.8583777704,
0.9461236254,
0.8381935694... | null | null | [
0.101739,
0.103344,
0.090796,
0.095527,
0.103065,
0.096379,
0.110965,
0.089481,
0.107173,
0.105445,
0.096061,
0.10093,
0.090018,
0.094393,
0.097736,
0.101736,
0.099673,
0.085445,
0.094712,
0.090713,
0.094049,
0.095439,
0.100368,
0.099686,
0.097492,
0.095065,
0.109... | {
"partial_charges": [
0.348807,
0.349085,
0.323273,
0.320695,
0.348413,
0.329343,
0.380745,
0.325493,
0.354158,
0.338382,
0.329133,
0.348333,
0.304849,
0.331116,
0.327288,
0.361265,
0.349082,
0.312936,
0.326236,
0.295251,
0.304169,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
80 | [
"La",
"S",
"Sm"
] | 3 | {
"La": 24,
"Sm": 8,
"S": 48
} | {
"La": 3,
"Sm": 1,
"S": 6
} | La3SmS6 | AB3C6 | La-S-Sm | 2,374.826003 | 4.248307 | 29.685325 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.40518761,
-0.01748021,
-0.19953302
],
[
-0.4078218,
16.80546244,
-0.39906608
],
[
-0.03419296,
-0.03495844,
... | -508.565215 | [
[
-0.17330687,
1.07451928,
-0.21944194
],
[
-1.47790807,
0.39169748,
1.51939457
],
[
-0.4059701,
0.82952829,
0.30903105
],
[
0.46599364,
0.33125773,
-0.53120765
],
[
0.79841979,
1.14406108,
0.46745846
],
[
0.89920768,
0.85769244... | [
-1.538443432,
-0.023822704,
0.275655779,
-0.023822656,
-1.566385818,
0.467225634,
0.275655606,
0.467225574,
-1.776047145
] | matpes-custom_67510f51969bff2ecc0019b2 | null | PBE | null | null | [
1.1103070383,
2.1555043583,
0.9738732443,
0.7804250916,
1.4713488124,
1.5803361798,
1.3430306293,
1.8813005586,
2.1894622723,
1.4440240477,
1.3711299406,
1.9090768947,
1.4577301386,
1.3216407261,
1.7583093381,
2.4874742383,
1.2986541584,
1.683522602,
1.9447387579,
1.887853342,
... | null | null | [
0.847005,
0.836299,
0.90437,
0.870356,
0.907602,
0.891485,
0.827013,
0.905621,
0.898639,
0.926075,
0.839497,
0.840681,
0.871736,
0.90387,
0.855789,
0.883068,
0.844019,
0.834527,
0.873854,
0.895674,
0.898005,
0.871759,
0.864595,
0.856955,
0.961837,
0.968553,
0.9839... | {
"partial_charges": [
1.694488,
1.62293,
1.644123,
1.680613,
1.689184,
1.754838,
1.607496,
1.735975,
1.71494,
1.666551,
1.539069,
1.638732,
1.63997,
1.665893,
1.65352,
1.584048,
1.638846,
1.672014,
1.64362,
1.717215,
1.702266,
1.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Li",
"Os",
"Pt"
] | 3 | {
"Li": 36,
"Os": 12,
"Pt": 12
} | {
"Li": 3,
"Os": 1,
"Pt": 1
} | Li3OsPt | ABC3 | Li-Os-Pt | 1,129.661019 | 7.163986 | 18.827684 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.64719992,
0,
0
],
[
0,
9.09813328,
0
],
[
0,
0,
9.09813328
]
],
"pbc": [
true,
... | -200.201725 | [
[
0.41846911,
0.41208499,
-0.3043207
],
[
0.20881931,
-0.30501289,
-0.35484349
],
[
0.53317198,
-0.10848802,
-0.06491365
],
[
-0.7639614,
-0.1945608,
-0.16890195
],
[
-0.52797243,
1.30097209,
0.20834407
],
[
0.57286365,
-0.52373... | [
-2.216625204,
1.006873474,
-0.51008932,
1.006870127,
-3.201970252,
-1.10637326,
-0.510272154,
-1.106268096,
-1.330490519
] | matpes-custom_67510f51969bff2ecc0019b3 | null | PBE | null | null | [
0.6614692158,
0.5123985458,
0.5479560135,
0.8062374305,
1.4193979418,
0.8670977858,
0.4915588602,
2.9517912322,
0.4545486499,
2.7639393193,
1.7792036721,
2.0881611846,
0.7954349015,
1.6328704551,
2.3723708503,
3.2681494362,
0.8113516678,
0.7418783206,
1.5142679767,
1.0157377063... | null | null | [
0.008793,
0.006928,
0.009135,
-0.005364,
0.003335,
0.00144,
0.011367,
0.010004,
0.005934,
-0.009997,
-0.003161,
-0.006798,
0.022737,
0.010761,
-0.000736,
-0.005352,
0.007731,
-0.005646,
-0.009896,
-0.003114,
0.01314,
0.003878,
0.012519,
0.005231,
-0.003649,
-0.00366... | {
"partial_charges": [
0.686776,
0.694128,
0.697081,
0.660129,
0.707477,
0.640645,
0.731147,
0.68976,
0.711415,
0.715389,
0.650189,
0.691773,
0.743626,
0.722249,
0.693384,
0.730614,
0.684699,
0.731193,
0.71818,
0.746387,
0.707135,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"N",
"Na",
"S",
"Zr"
] | 4 | {
"Na": 2,
"Zr": 1,
"S": 1,
"N": 1
} | {
"Na": 2,
"Zr": 1,
"S": 1,
"N": 1
} | Na2ZrSN | ABCD2 | N-Na-S-Zr | 107.073482 | 2.842307 | 21.414696 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.76958233,
0,
0
],
[
0,
4.70675103,
0
],
[
0,
0,
4.76958233
]
],
"pbc": [
true,
... | -17.178812 | [
[
0.27411436,
-0.47636968,
0.30720742
],
[
-0.166598,
-0.47889482,
0.26403788
],
[
-0.82916076,
1.16777606,
-1.22625425
],
[
0.06680394,
-0.4932517,
-0.1567705
],
[
0.65484046,
0.28074015,
0.81177944
]
] | [
-0.211680022,
0.02067062,
0.691004008,
0.020670634,
-1.306722496,
0.057142905,
0.691003811,
0.057142713,
-0.331707253
] | matpes-custom_67510f51969bff2ecc0019b4 | null | PBE | null | null | [
0.6296373188,
0.5716739843,
1.8854463604,
0.5218591722,
1.0801004208
] | null | null | [
0.422052,
0.406954,
0.378617,
-0.824433,
-0.38319
] | {
"partial_charges": [
0.637731,
0.623849,
0.206333,
-0.850352,
-0.617562
],
"bond_order_sums": [
1.112189,
1.111444,
2.001431,
2.894296,
1.908331
],
"spin_moments": [
-0.003555,
-0.004482,
0.06951,
-0.001014,
-0.176549
],
"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 | [
"V",
"Y",
"Zr"
] | 3 | {
"Y": 36,
"Zr": 12,
"V": 12
} | {
"Y": 3,
"Zr": 1,
"V": 1
} | Y3ZrV | ABC3 | V-Y-Zr | 1,741.367956 | 4.678848 | 29.022799 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.76489281,
0,
0
],
[
0,
10.50992854,
0
],
[
0,
0,
10.50992854
]
],
"pbc": [
true,... | -388.593184 | [
[
0.73218042,
-0.08131584,
-0.75094093
],
[
-0.75852882,
-0.87880206,
0.1947235
],
[
2.20630109,
-0.01366349,
-0.5108189
],
[
0.18233371,
-0.32039384,
0.78737032
],
[
-0.01553329,
1.61585352,
-1.10363135
],
[
-0.99073667,
-0.178... | [
-1.025658639,
-0.365256318,
-0.159516854,
-0.365255643,
-1.688802415,
0.242381269,
-0.159516779,
0.242381084,
-1.306836502
] | matpes-custom_67510f51969bff2ecc0019b5 | null | PBE | null | null | [
1.051956612,
1.177105039,
2.2647046473,
0.8693962361,
1.956840831,
1.0443879701,
1.6788205593,
1.5412808288,
1.6005380731,
1.0055935643,
0.9346232773,
0.7259108019,
0.7930094499,
0.6204082425,
0.6424533322,
0.8046557529,
0.9718600125,
1.6314279561,
1.6101885619,
0.247521119,
... | null | null | [
-0.056785,
-0.037332,
-0.12436,
-0.197539,
-0.189574,
-0.016583,
-0.083703,
-0.080772,
-0.02244,
0.008029,
-0.137396,
-0.10307,
-0.101033,
-0.094418,
0.006072,
-0.139911,
-0.075963,
-0.14355,
-0.041152,
-0.054031,
-0.088591,
-0.11743,
-0.155923,
-0.067202,
-0.028922,
... | {
"partial_charges": [
0.185335,
0.143263,
0.187558,
0.182508,
0.160236,
0.157625,
0.161559,
0.229281,
0.172893,
0.185376,
0.217114,
0.202422,
0.212148,
0.203107,
0.208551,
0.171603,
0.188348,
0.192767,
0.184178,
0.179205,
0.193987,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Br",
"Cr",
"Fe"
] | 3 | {
"Cr": 1,
"Fe": 1,
"Br": 2
} | {
"Cr": 1,
"Fe": 1,
"Br": 2
} | CrFeBr2 | ABC2 | Br-Cr-Fe | 80.840818 | 5.49774 | 20.210205 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.42528071,
0,
0
],
[
0,
3.4259828,
0
],
[
0,
0,
6.88889166
]
],
"pbc": [
true,
... | -19.0126 | [
[
-0.14034411,
-0.13548897,
0.34293315
],
[
-0.4625378,
-0.38926624,
-0.69172026
],
[
0.55327411,
0.73201091,
0.17937237
],
[
0.0496078,
-0.2072557,
0.16941474
]
] | [
-5.055422592,
-1.742140935,
-1.428704726,
-1.742269685,
-4.86778028,
-1.506115909,
-1.433585895,
-1.503279193,
-3.91167515
] | matpes-custom_67510f51969bff2ecc0019b6 | null | PBE | null | null | [
0.3945337445,
0.9186655214,
0.9349474104,
0.272244767
] | null | null | [
0.243923,
0.139176,
-0.167469,
-0.215631
] | {
"partial_charges": [
0.479954,
0.382024,
-0.449633,
-0.412345
],
"bond_order_sums": [
2.234906,
2.443878,
3.068241,
2.131866
],
"spin_moments": [
4.428685,
3.079094,
0.307137,
0.194502
],
"dipoles": [
[
-0.008637,
-0.016232,
0.06319
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ac",
"Cu",
"Ga"
] | 3 | {
"Ac": 24,
"Ga": 30,
"Cu": 18
} | {
"Ac": 4,
"Ga": 5,
"Cu": 3
} | Ac4Ga5Cu3 | A3B4C5 | Ac-Cu-Ga | 1,907.075383 | 7.56096 | 26.487158 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.70868585,
0,
0
],
[
4.56956194,
15.38077758,
0.52441356
],
[
2.28478097,
2.99490447,
9.14680363
... | -272.898159 | [
[
-0.33008276,
-0.06082965,
0.04490048
],
[
-0.011478,
-0.13002744,
-0.3029653
],
[
-0.00556167,
-0.35661974,
-0.0787937
],
[
-0.16818363,
-0.39423168,
-0.21828838
],
[
-0.0345045,
-0.33261386,
-0.10496805
],
[
-0.09090598,
0.16... | [
-0.61001721,
-0.009144437,
-0.023464666,
-0.009144463,
-0.429808425,
-0.107619692,
-0.023464664,
-0.10761948,
-0.4279481
] | matpes-custom_67510f51969bff2ecc0019b7 | null | PBE | null | null | [
0.3386309612,
0.3298891521,
0.365262944,
0.4809928978,
0.3504865645,
0.4088133085,
0.0810616037,
0.2675225656,
0.5063756786,
0.1248603955,
0.1816402551,
0.5822808395,
0.4911299939,
0.3504738851,
0.5043778206,
0.434622609,
0.5402880222,
0.2061300038,
0.1348774361,
0.4609192579,
... | null | null | [
0.355524,
0.379896,
0.390882,
0.346816,
0.362225,
0.352778,
0.375713,
0.369104,
0.32781,
0.367306,
0.370658,
0.409111,
0.357164,
0.354479,
0.377197,
0.379075,
0.379134,
0.379262,
0.359021,
0.355415,
0.343187,
0.357748,
0.376564,
0.362716,
-0.355311,
-0.532224,
-0.... | {
"partial_charges": [
0.957814,
0.829437,
0.878566,
0.982454,
0.952302,
0.878112,
0.848918,
0.982184,
0.949725,
0.849254,
0.861187,
1.000601,
0.976224,
0.829729,
0.872831,
0.982827,
0.992465,
0.860298,
0.853335,
0.988491,
0.985968,
... | {
"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",
"In",
"Ir"
] | 3 | {
"In": 2,
"H": 4,
"Ir": 4
} | {
"In": 1,
"H": 2,
"Ir": 2
} | In(HIr)2 | AB2C2 | H-In-Ir | 114.927375 | 14.485233 | 11.492737 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.61563592,
0,
0
],
[
0,
5.61563592,
0
],
[
0,
0,
3.64439632
]
],
"pbc": [
true,
... | -51.585257 | [
[
0.01367005,
0.59539086,
-0.23944352
],
[
0.4471079,
-0.56159421,
-0.24814693
],
[
-0.57688883,
-0.05696145,
0.92226867
],
[
-0.19912847,
0.41799208,
-0.50150328
],
[
-0.54694974,
-0.15722295,
-0.17184301
],
[
0.06571947,
0.609... | [
-1.471277979,
1.019740091,
-0.239070513,
1.019740417,
-0.447366675,
0.282785535,
-0.239068352,
0.282784972,
-6.371368204
] | matpes-custom_67510f51969bff2ecc0019b8 | null | PBE | null | null | [
0.6418803204,
0.759519868,
1.0893231057,
0.6825504131,
0.5944771604,
0.6132966994,
0.8872466319,
0.9221413678,
0.7025188146,
0.3764279481
] | null | null | [
-0.225283,
-0.22103,
-0.029389,
-0.029558,
-0.004773,
-0.009961,
0.134596,
0.131355,
0.126664,
0.127379
] | {
"partial_charges": [
0.59397,
0.593614,
-0.030874,
-0.032725,
0.008614,
-0.000701,
-0.285255,
-0.27212,
-0.287997,
-0.286526
],
"bond_order_sums": [
3.837321,
3.804066,
1.304531,
1.286908,
1.13607,
1.164139,
4.635109,
4.629632,
4.472988... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
80 | [
"Cd",
"In",
"Li"
] | 3 | {
"Li": 16,
"Cd": 48,
"In": 16
} | {
"Li": 1,
"Cd": 3,
"In": 1
} | LiCd3In | ABC3 | Cd-In-Li | 1,797.881965 | 6.782863 | 22.473525 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.13699202,
-0.0680209,
0.31203568
],
[
-3.58560868,
14.70634436,
0.31203568
],
[
-1.51825723,
-1.92398952,
... | -104.646283 | [
[
-0.33342265,
0.20734818,
-0.15275312
],
[
-0.13148361,
0.6389612,
-0.0985876
],
[
-0.2438893,
0.23981961,
-0.04055208
],
[
-0.13739478,
-0.46562278,
0.71157904
],
[
0.12552823,
0.04891355,
0.37269755
],
[
0.56259956,
0.1445118... | [
-3.412032756,
0.344625462,
0.217146056,
0.344625689,
-3.171504647,
-0.129460792,
0.217146517,
-0.129460395,
-3.477940304
] | matpes-custom_67510f51969bff2ecc0019b9 | null | PBE | null | null | [
0.4213044587,
0.6597566746,
0.3444414423,
0.8614096755,
0.396299553,
0.6155576761,
0.470396686,
0.6260759516,
0.5214364955,
0.8838380166,
0.3739306082,
0.7003845745,
0.7455216251,
1.7567847526,
1.2462705421,
0.7243054414,
1.4755597551,
0.631700342,
2.0007274911,
0.9924539968,
... | null | null | [
-0.014974,
-0.062397,
-0.004004,
-0.00147,
-0.042031,
-0.031936,
-0.010344,
-0.002216,
-0.022556,
-0.017888,
-0.004811,
0.000012,
-0.012025,
-0.047347,
0.051222,
0.006964,
0.034325,
0.091688,
0.089787,
0.079195,
0.111251,
0.102124,
0.101075,
0.118268,
0.093001,
0.09... | {
"partial_charges": [
0.585667,
0.58348,
0.603295,
0.611478,
0.582484,
0.585434,
0.60595,
0.598066,
0.58809,
0.611218,
0.594266,
0.608394,
0.610268,
0.617856,
0.637324,
0.600973,
-0.20958,
-0.055195,
-0.116738,
-0.080005,
-0.01647,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Al",
"Au",
"Br"
] | 3 | {
"Al": 36,
"Au": 18,
"Br": 18
} | {
"Al": 2,
"Au": 1,
"Br": 1
} | Al2AuBr | ABC2 | Al-Au-Br | 1,496.085384 | 6.609596 | 20.778964 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
18.51886356,
-0.03252657,
-0.00269031
],
[
7.03034522,
10.14870368,
0.00179348
],
[
-13.00433589,
-10.51855308,... | -213.676867 | [
[
-0.55579757,
0.23946623,
1.00203923
],
[
0.40698157,
-0.95233673,
-1.2777705
],
[
-0.02581867,
0.31518435,
-0.30742233
],
[
-0.67673895,
-0.08803539,
0.15787849
],
[
-0.51883428,
0.40238615,
0.81016595
],
[
-0.17324829,
0.7471... | [
-4.367437117,
0.460799413,
0.461180989,
0.460799319,
-3.893868382,
0.176049613,
0.461180964,
0.176049757,
-3.281994359
] | matpes-custom_67510f51969bff2ecc0019ba | null | PBE | null | null | [
1.1706142117,
1.6447725363,
0.4410399837,
0.7004651697,
1.0428194908,
0.7862591854,
0.4940357782,
1.0172885133,
1.2624481768,
1.7406300034,
1.3474606569,
1.2704538306,
0.1905679123,
1.4106815518,
1.288439433,
0.7442404298,
2.162736836,
2.9416111106,
0.5267871465,
0.5832819451,
... | null | null | [
-0.142355,
-0.138336,
-0.082473,
-0.16115,
-0.116139,
-0.128987,
-0.08027,
-0.189442,
-0.157947,
-0.118266,
-0.121478,
-0.122493,
-0.087653,
-0.20869,
-0.130263,
-0.107052,
-0.125189,
-0.235997,
-0.132549,
-0.102085,
-0.130328,
-0.169306,
-0.199933,
-0.108965,
-0.1172... | {
"partial_charges": [
0.133624,
0.326308,
0.152658,
0.330869,
0.122818,
0.369017,
0.1251,
0.45103,
0.192786,
0.322721,
0.160577,
0.367101,
0.137208,
0.370834,
0.184763,
0.3133,
0.032242,
0.534747,
0.233,
0.337276,
0.174015,
0.436... | {
"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",
"Hg",
"Ir"
] | 3 | {
"Al": 2,
"Hg": 1,
"Ir": 1
} | {
"Al": 2,
"Hg": 1,
"Ir": 1
} | Al2HgIr | ABC2 | Al-Hg-Ir | 66.539127 | 11.149518 | 16.634782 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.54845636,
0,
0
],
[
2.27422818,
3.93907876,
0
],
[
2.27422818,
1.31302625,
3.71379907
]
],
... | -15.617311 | [
[
-1.02661462,
-0.70707054,
-0.50555132
],
[
0.89250535,
0.96564045,
0.15473719
],
[
0.50443506,
-0.40772924,
0.1885632
],
[
-0.37032579,
0.14915933,
0.16225093
]
] | [
-12.31440821,
3.253587935,
1.515942508,
3.253588741,
-7.274145383,
-1.132663352,
1.515942513,
-1.132663464,
-2.339718011
] | matpes-custom_67510f51969bff2ecc0019bb | null | PBE | null | null | [
1.3451648463,
1.3239980651,
0.6754657233,
0.4309467029
] | null | null | [
-0.306575,
-0.300681,
0.429752,
0.177505
] | {
"partial_charges": [
0.490243,
0.532827,
-0.072714,
-0.950357
],
"bond_order_sums": [
3.129962,
3.054833,
4.301083,
5.046889
],
"spin_moments": [
-0.000039,
0.000056,
0.000192,
0.000269
],
"dipoles": [
[
0.00035,
-0.051425,
-0.027382
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Bi",
"Cd",
"F"
] | 3 | {
"Cd": 1,
"Bi": 2,
"F": 2
} | {
"Cd": 1,
"Bi": 2,
"F": 2
} | CdBi2F2 | AB2C2 | Bi-Cd-F | 107.479756 | 8.781172 | 21.495951 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.22841573,
0,
0
],
[
0,
5.22841573,
0
],
[
2.61420787,
2.61420787,
3.931755
]
],
"pbc": ... | -16.167349 | [
[
0.50438671,
0.11247481,
-0.24633247
],
[
-0.28056551,
0.84968261,
0.02631875
],
[
-0.34724477,
-0.35950557,
-0.04102743
],
[
-0.2850467,
0.12379806,
-0.08660416
],
[
0.40847026,
-0.72644991,
0.34764532
]
] | [
-3.904208949,
1.961441915,
-0.669374093,
1.961438986,
-3.998481254,
0.755270235,
-0.669373296,
0.75526819,
-0.904811736
] | matpes-custom_67510f51969bff2ecc0019bc | null | PBE | null | null | [
0.5724825079,
0.8951928394,
0.5015041726,
0.3226110063,
0.9030142267
] | null | null | [
0.227752,
0.229229,
0.190534,
-0.325582,
-0.321933
] | {
"partial_charges": [
-0.028989,
0.452844,
0.383549,
-0.409542,
-0.397861
],
"bond_order_sums": [
2.53988,
2.866318,
2.803446,
1.284235,
1.331976
],
"spin_moments": [
0.00009,
0.000416,
0.000537,
0.000085,
0.000091
],
"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 | [
"As",
"Ca",
"Tc"
] | 3 | {
"Ca": 2,
"Tc": 1,
"As": 1
} | {
"Ca": 2,
"Tc": 1,
"As": 1
} | Ca2TcAs | ABC2 | As-Ca-Tc | 80.861299 | 5.197112 | 20.215325 | {
"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": [
[
4.85383754,
0,
0
],
[
2.42691877,
4.20354662,
0
],
[
2.42691877,
1.40118221,
3.96314176
]
],
... | -18.127763 | [
[
0.27210462,
0.42544283,
-0.08013792
],
[
-1.11041728,
-0.65541906,
-0.28308526
],
[
0.02528621,
-0.08934964,
0.05470295
],
[
0.81302645,
0.31932588,
0.30852023
]
] | [
-0.650652579,
-0.407011569,
-0.449136158,
-0.407010464,
-1.233277287,
0.15549404,
-0.449139083,
0.155495591,
-0.197685567
] | matpes-custom_67510f51969bff2ecc0019bd | null | PBE | null | null | [
0.5113361048,
1.320128003,
0.1077736671,
0.9263723648
] | null | null | [
0.065057,
0.210781,
0.070303,
-0.346141
] | {
"partial_charges": [
0.804983,
0.915986,
-0.864867,
-0.856102
],
"bond_order_sums": [
2.089794,
1.955509,
3.923432,
3.667846
],
"spin_moments": [
0.11117,
-0.007882,
1.645157,
0.055814
],
"dipoles": [
[
0.010482,
-0.002269,
0.004984
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"C",
"N",
"Te"
] | 3 | {
"Te": 2,
"C": 1,
"N": 1
} | {
"Te": 2,
"C": 1,
"N": 1
} | Te2CN | ABC2 | C-N-Te | 60.141229 | 7.764598 | 15.035307 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.10966855,
3.10966855
],
[
3.10966855,
0,
3.10966855
],
[
3.10966855,
3.10966855,
0
]
],
... | -16.251466 | [
[
-0.46568881,
0.91489373,
0.78059139
],
[
0.15099142,
-1.08430835,
-1.36764779
],
[
1.02770546,
-0.40849899,
0.02329057
],
[
-0.71300808,
0.57791361,
0.56376584
]
] | [
-17.303364768,
0.715907982,
2.22018592,
0.71590641,
-18.62651111,
-2.214409214,
2.220184389,
-2.214408312,
-14.023855359
] | matpes-custom_67510f51969bff2ecc0019be | null | PBE | null | null | [
1.2896586847,
1.7518514447,
1.106161104,
1.0771242199
] | null | null | [
0.383491,
0.40784,
-0.252411,
-0.53892
] | {
"partial_charges": [
0.647186,
0.655378,
-0.615379,
-0.687185
],
"bond_order_sums": [
4.070285,
4.170973,
2.757692,
2.812178
],
"spin_moments": [
-0.000092,
-0.000008,
-0.000099,
-0.000005
],
"dipoles": [
[
-0.110202,
0.117467,
-0.008... | {
"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",
"Pr"
] | 3 | {
"Pr": 2,
"Mg": 1,
"As": 1
} | {
"Pr": 2,
"Mg": 1,
"As": 1
} | Pr2MgAs | ABC2 | As-Mg-Pr | 108.464328 | 5.833577 | 27.116082 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.94784792,
0,
0
],
[
0,
3.94784792,
0
],
[
0,
0,
6.95930869
]
],
"pbc": [
true,
... | -18.147057 | [
[
0.30902777,
-0.22985354,
0.19942412
],
[
0.13188634,
-0.21260296,
-0.02621213
],
[
-0.49201671,
0.31569473,
-0.12651302
],
[
0.05110261,
0.12676177,
-0.04669897
]
] | [
0.026692462,
0.149793529,
-0.270272522,
0.14979349,
-0.079740133,
0.062322253,
-0.270272512,
0.062322245,
0.090578154
] | matpes-custom_67510f51969bff2ecc0019bf | null | PBE | null | null | [
0.433705882,
0.2515573514,
0.5981213503,
0.1444327417
] | null | null | [
0.25802,
0.274205,
0.007731,
-0.539957
] | {
"partial_charges": [
0.658495,
0.683756,
-0.20443,
-1.137821
],
"bond_order_sums": [
2.980233,
2.967427,
2.310485,
3.091378
],
"spin_moments": [
0.02885,
0.025649,
0.0032,
0.000373
],
"dipoles": [
[
-0.011867,
0.006589,
0.488635
]... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ca",
"Fe",
"La"
] | 3 | {
"Ca": 1,
"La": 1,
"Fe": 2
} | {
"Ca": 1,
"La": 1,
"Fe": 2
} | CaLaFe2 | ABC2 | Ca-Fe-La | 93.900474 | 5.140279 | 23.475119 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.34223408,
0,
0
],
[
0,
3.34223408,
0
],
[
0,
0,
8.40609044
]
],
"pbc": [
true,
... | -22.224724 | [
[
-0.07134801,
-0.00634115,
0.28200146
],
[
0.05303218,
-0.02653348,
0.14289408
],
[
0.34531028,
-0.33043215,
-0.16607553
],
[
-0.32699445,
0.36330678,
-0.25882002
]
] | [
-0.240619584,
0.303274267,
0.06299787,
0.303278501,
-0.20758125,
-0.267645116,
0.063012107,
-0.267661822,
-0.162706211
] | matpes-custom_67510f51969bff2ecc0019c0 | null | PBE | null | null | [
0.2909563063,
0.1547099085,
0.5059700356,
0.553086783
] | null | null | [
0.048117,
0.03415,
-0.026038,
-0.056229
] | {
"partial_charges": [
0.372904,
0.243499,
-0.30279,
-0.313613
],
"bond_order_sums": [
2.054775,
3.647578,
3.557099,
3.729166
],
"spin_moments": [
-0.146934,
-0.356042,
2.587362,
2.469162
],
"dipoles": [
[
0.001394,
0.010759,
0.376666
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ca",
"Re",
"W"
] | 3 | {
"Ca": 1,
"Re": 1,
"W": 2
} | {
"Ca": 1,
"Re": 1,
"W": 2
} | CaReW2 | ABC2 | Ca-Re-W | 71.38944 | 13.815798 | 17.84736 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.79557419,
0.00131711,
0
],
[
-0.93756868,
2.63366698,
0
],
[
0,
0,
9.69458576
]
],
"pbc... | -37.504261 | [
[
-0.22815468,
0.35489102,
-0.01126923
],
[
0.22047143,
-0.13367939,
0.20394475
],
[
0.72134066,
0.47740885,
-0.04670112
],
[
-0.71365741,
-0.69862047,
-0.1459744
]
] | [
-2.013547403,
0.454592994,
-3.417808157,
0.454593106,
-0.910291059,
-2.821136475,
-3.41780379,
-2.821136282,
-3.231079197
] | matpes-custom_67510f51969bff2ecc0019c1 | null | PBE | null | null | [
0.4220535388,
0.3287419836,
0.8662751021,
1.00929975
] | null | null | [
-0.134151,
-0.115213,
0.123779,
0.125585
] | {
"partial_charges": [
0.416798,
0.022913,
-0.223379,
-0.216332
],
"bond_order_sums": [
2.533669,
5.825417,
5.570787,
5.622537
],
"spin_moments": [
0.00071,
-0.000182,
-0.000304,
0.000597
],
"dipoles": [
[
-0.008764,
0.001246,
-0.001025... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Dy",
"Er",
"In"
] | 3 | {
"Dy": 1,
"Er": 4,
"In": 5
} | {
"Dy": 1,
"Er": 4,
"In": 5
} | DyEr4In5 | AB4C5 | Dy-Er-In | 261.338607 | 8.931313 | 26.133861 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.71210892,
0,
0
],
[
0,
3.71210892,
0
],
[
0,
0,
18.96540624
]
],
"pbc": [
true,
... | -39.448454 | [
[
0.02169245,
0.01995996,
-0.03994803
],
[
0.36691891,
-0.3139181,
-0.29899246
],
[
0.48279677,
0.10517388,
-0.18957943
],
[
0.25368048,
0.16713336,
-0.08115909
],
[
-0.11042986,
-0.31437132,
-0.08258175
],
[
-0.14028532,
-0.021... | [
-0.960515727,
-0.073620751,
0.315093929,
-0.073620743,
-1.190683153,
-0.01266791,
0.315093696,
-0.012667875,
-1.077584475
] | matpes-custom_67510f51969bff2ecc0019c2 | null | PBE | null | null | [
0.0496468276,
0.567952948,
0.5292396682,
0.3144425923,
0.3432838858,
0.1437994424,
0.4912062471,
0.9584265743,
0.3938663264,
0.1841154999
] | null | null | [
0.41369,
0.454275,
0.45767,
0.421361,
0.449035,
-0.415137,
-0.467502,
-0.430746,
-0.444889,
-0.437756
] | {
"partial_charges": [
1.00211,
1.034234,
1.046225,
0.991886,
1.04624,
-1.000891,
-1.045812,
-1.002317,
-1.042807,
-1.028869
],
"bond_order_sums": [
2.674175,
2.731348,
2.758846,
2.645855,
2.712431,
3.319247,
3.488386,
3.362733,
3.397653,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"P",
"Pt",
"Sr"
] | 3 | {
"Sr": 1,
"P": 1,
"Pt": 1
} | {
"Sr": 1,
"P": 1,
"Pt": 1
} | SrPPt | ABC | P-Pt-Sr | 75.994638 | 6.854091 | 25.331546 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.10627981,
2.11322395,
4.26836326
],
[
2.10627981,
-2.11322395,
4.26836326
],
[
2.10627981,
2.11322395,
... | -14.107861 | [
[
0.54611663,
-0.4349426,
0.22003907
],
[
-0.60429889,
0.56911607,
-0.1063896
],
[
0.05818226,
-0.13417347,
-0.11364947
]
] | [
-1.91762395,
1.71177873,
-5.927758646,
1.711778783,
-2.527564776,
5.410270532,
-5.927757938,
5.410269842,
4.314304087
] | matpes-custom_67510f51969bff2ecc0019c3 | null | PBE | null | null | [
0.7320079448,
0.8368924642,
0.1852131136
] | null | null | [
0.272771,
-0.486163,
0.213392
] | {
"partial_charges": [
1.155459,
-0.676981,
-0.478478
],
"bond_order_sums": [
2.086241,
3.292939,
3.335837
],
"spin_moments": [
0.000646,
0.009006,
0.01251
],
"dipoles": [
[
-0.000403,
-0.000612,
-0.002313
],
[
-0.02132,
0.01307... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"As",
"La",
"Ta"
] | 3 | {
"La": 18,
"Ta": 36,
"As": 18
} | {
"La": 1,
"Ta": 2,
"As": 1
} | LaTa2As | ABC2 | As-La-Ta | 1,514.324334 | 11.363606 | 21.032282 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.83672342,
0,
0
],
[
7.37754255,
12.77827854,
0
],
[
7.37754255,
4.25942619,
12.04747656
]
]... | -563.514788 | [
[
1.24923022,
-0.31954844,
0.15197382
],
[
-0.63610111,
1.11228524,
-0.90428065
],
[
-1.15090581,
1.52604618,
-0.05427799
],
[
0.2254141,
0.03327576,
-0.39334643
],
[
-0.58145923,
0.14106319,
0.02162803
],
[
-0.59166281,
-0.2665... | [
-7.014768083,
1.246751578,
0.438427892,
1.246751654,
-8.318712672,
1.052502148,
0.438427808,
1.05250183,
-6.285919268
] | matpes-custom_67510f51969bff2ecc0019c4 | null | PBE | null | null | [
1.2983772141,
1.5682877833,
1.9121577412,
0.4545769535,
0.5987164867,
1.5655131578,
3.5141757893,
1.6319867043,
0.9044023158,
2.3893220536,
1.5473693552,
0.6671624632,
1.6423208086,
1.7942548327,
1.9485666396,
1.9547235602,
1.4928002238,
2.104846245,
1.1002003241,
1.9657185198,... | null | null | [
0.147125,
0.249674,
0.331499,
0.217881,
0.230769,
0.219943,
0.39863,
0.17543,
0.367976,
0.41695,
0.413409,
0.346244,
0.344706,
0.354793,
0.205196,
0.185009,
0.174463,
0.299038,
0.017602,
0.146779,
0.004497,
0.171298,
-0.066058,
0.265389,
0.035508,
0.177248,
0.0589... | {
"partial_charges": [
0.740095,
0.798657,
0.888324,
0.865601,
0.857843,
0.816721,
0.873009,
0.824904,
0.976177,
0.887082,
0.828275,
0.884038,
0.902396,
0.890959,
0.852173,
0.81396,
0.870816,
0.904938,
-0.283462,
-0.13177,
-0.291275,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ca",
"Cd",
"Mg"
] | 3 | {
"Ca": 18,
"Mg": 36,
"Cd": 18
} | {
"Ca": 1,
"Mg": 2,
"Cd": 1
} | CaMg2Cd | ABC2 | Ca-Cd-Mg | 2,052.444366 | 2.9286 | 28.506172 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.50702708,
0,
0
],
[
0,
13.50702708,
0
],
[
2.25117118,
2.25117118,
11.24998265
]
],
"p... | -95.540282 | [
[
-0.01458832,
-0.09590296,
0.53255089
],
[
-0.782204,
0.45800894,
-0.4455536
],
[
-0.34068957,
0.44035714,
0.15024546
],
[
-0.25102874,
-0.01756905,
0.06924824
],
[
0.83516034,
-0.40038206,
0.03058831
],
[
0.21813464,
-0.005712... | [
-0.72787352,
-0.051379173,
0.108300978,
-0.051379141,
-0.810253159,
-0.085389002,
0.108300833,
-0.08538895,
-0.370677307
] | matpes-custom_67510f51969bff2ecc0019c5 | null | PBE | null | null | [
0.5413138159,
1.0100164836,
0.5766779796,
0.2609969704,
0.926679142,
0.4910825312,
0.1219104559,
0.5937038075,
0.3789450991,
0.443368666,
0.9200428212,
0.6160091052,
0.4204148076,
0.7716815293,
0.6486370988,
0.2069186349,
0.5765841463,
0.9087537528,
0.2607177433,
0.3930803052,
... | null | null | [
-0.077926,
-0.105966,
-0.082272,
-0.097657,
-0.091915,
-0.065363,
-0.074109,
-0.085482,
-0.075091,
-0.0915,
-0.109933,
-0.078447,
-0.079629,
-0.107243,
-0.099762,
-0.082713,
-0.106991,
-0.075309,
0.033887,
0.03121,
0.034334,
0.020516,
0.038636,
0.040117,
0.032719,
0... | {
"partial_charges": [
0.648542,
0.708843,
0.699669,
0.664884,
0.703611,
0.679528,
0.675144,
0.695531,
0.692773,
0.684958,
0.679519,
0.687978,
0.685161,
0.685806,
0.720394,
0.682589,
0.685985,
0.703972,
0.063901,
0.088531,
0.029509,
... | {
"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",
"Cd",
"Ir",
"Sr"
] | 4 | {
"Sr": 2,
"Al": 1,
"Cd": 1,
"Ir": 1
} | {
"Sr": 2,
"Al": 1,
"Cd": 1,
"Ir": 1
} | Sr2AlCdIr | ABCD2 | Al-Cd-Ir-Sr | 164.027192 | 5.131122 | 32.805438 | {
"crystal_system": "tetragonal",
"symbol": "P4mm",
"number": 99,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.85970617,
0,
0
],
[
0,
5.85970617,
0
],
[
0,
0,
4.77709824
]
],
"pbc": [
true,
... | -17.796744 | [
[
-0.03012207,
0.20328043,
0.02865714
],
[
-0.22268208,
-0.01406149,
0.01705311
],
[
0.01949474,
-0.00150063,
-1.26767345
],
[
0.03643279,
0.00067062,
-0.0317868
],
[
0.19687663,
-0.18838893,
1.25374999
]
] | [
-0.777093941,
-0.007126625,
0.00594464,
-0.007126597,
-0.766930755,
-0.019923467,
0.005944664,
-0.019923511,
1.030649504
] | matpes-custom_67510f51969bff2ecc0019c6 | null | PBE | null | null | [
0.2074885635,
0.2237763232,
1.2678242278,
0.0483549229,
1.2830198104
] | null | null | [
0.134077,
0.13419,
-0.346892,
0.188539,
-0.109915
] | {
"partial_charges": [
0.99859,
0.997949,
0.291665,
-0.630062,
-1.658141
],
"bond_order_sums": [
2.027188,
2.026735,
3.487399,
1.534613,
5.349908
],
"spin_moments": [
-0.000453,
-0.000436,
-0.000133,
-0.000478,
-0.000068
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ir",
"Mg",
"Pd"
] | 3 | {
"Mg": 2,
"Ir": 1,
"Pd": 1
} | {
"Mg": 2,
"Ir": 1,
"Pd": 1
} | Mg2IrPd | ABC2 | Ir-Mg-Pd | 62.03911 | 9.294415 | 15.509777 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.17851689,
0,
0
],
[
0,
4.41794715,
0
],
[
0,
0,
4.41794715
]
],
"pbc": [
true,
... | -18.974405 | [
[
-0.15809209,
-0.01120263,
0.0979752
],
[
0.67516321,
1.04679233,
0.25437029
],
[
-0.61741861,
-0.58489408,
-0.61017472
],
[
0.10034749,
-0.45069563,
0.25782923
]
] | [
-0.274320784,
-0.790683289,
0.464489019,
-0.790683605,
-2.886549027,
-0.342477535,
0.464488938,
-0.342478048,
-1.139403213
] | matpes-custom_67510f51969bff2ecc0019c7 | null | PBE | null | null | [
0.1863269912,
1.2713472329,
1.0467186889,
0.5288403176
] | null | null | [
-0.041255,
-0.040014,
-0.141307,
0.222576
] | {
"partial_charges": [
0.986485,
0.982124,
-1.379542,
-0.589067
],
"bond_order_sums": [
1.853392,
1.870461,
4.247527,
3.072047
],
"spin_moments": [
0.000144,
0.000147,
-0.000286,
-0.000075
],
"dipoles": [
[
0.003449,
-0.026389,
-0.02440... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Os",
"Pb",
"Tc"
] | 3 | {
"Tc": 1,
"Os": 3,
"Pb": 1
} | {
"Tc": 1,
"Os": 3,
"Pb": 1
} | TcOs3Pb | ABC3 | Os-Pb-Tc | 106.160885 | 13.700428 | 21.232177 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.73501665,
0,
0
],
[
0,
4.73501665,
0
],
[
0,
0,
4.73501665
]
],
"pbc": [
true,
... | -38.625016 | [
[
-1.95944704,
1.82220522,
-1.52964144
],
[
0.09240176,
0.03139587,
-0.1541013
],
[
1.52901469,
-0.02497969,
1.85640926
],
[
0.37467456,
-1.80564481,
-0.18956261
],
[
-0.03664398,
-0.02297659,
0.01689609
]
] | [
4.683817075,
0.052113097,
-1.06983726,
0.052112348,
-0.916534151,
-0.10641327,
-1.069839011,
-0.106412992,
0.59284623
] | matpes-custom_67510f51969bff2ecc0019c8 | null | PBE | null | null | [
3.0821530626,
0.1824033897,
2.4051538927,
1.8538252854,
0.0464347156
] | null | null | [
-0.020458,
-0.02917,
-0.019061,
-0.017284,
0.085974
] | {
"partial_charges": [
0.192745,
-0.253168,
-0.253074,
-0.246388,
0.559885
],
"bond_order_sums": [
6.692751,
4.825629,
4.684163,
4.655604,
2.782852
],
"spin_moments": [
-0.018017,
0.103709,
0.129666,
0.287289,
0.004644
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"H",
"Li",
"Pt"
] | 3 | {
"Li": 8,
"H": 40,
"Pt": 8
} | {
"Li": 1,
"H": 5,
"Pt": 1
} | LiH5Pt | ABC5 | H-Li-Pt | 460.348622 | 5.975281 | 8.220511 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.02678816,
0,
0
],
[
3.51339408,
8.41360566,
1.0282853
],
[
3.51339408,
2.5162088,
8.09412282
]
... | -191.914486 | [
[
0.10044402,
0.0632496,
-0.89819408
],
[
1.86557088,
2.09772962,
-0.64798184
],
[
0.42779113,
-0.13176945,
0.08788182
],
[
-0.39102858,
0.04669143,
-1.0718806
],
[
-0.80114429,
-0.601066,
-0.8837487
],
[
-0.22252251,
-0.5081058... | [
-4.844706879,
-0.488284828,
-0.288904911,
-0.488287191,
-4.441846216,
0.707716991,
-0.288906334,
0.707717944,
-4.406925298
] | matpes-custom_67510f51969bff2ecc0019c9 | null | PBE | null | null | [
0.9060033766,
2.8810943636,
0.4561706404,
1.141933212,
1.3357111494,
0.5558791978,
1.7633937103,
0.3731084553,
1.0551561388,
1.4798085799,
0.246199459,
1.7843972389,
2.6678871529,
1.0736114895,
1.784360124,
0.8407505649,
0.5479157793,
4.0768588387,
0.5519001075,
0.1941927646,
... | null | null | [
0.034536,
0.031129,
0.044137,
0.001947,
0.0147,
0.016034,
0.046398,
0.043364,
-0.049839,
0.022677,
-0.030472,
0.005081,
-0.069791,
0.002453,
0.003951,
0.005107,
-0.065385,
0.013419,
-0.076638,
-0.016966,
-0.092904,
-0.115154,
-0.094443,
-0.088871,
-0.069671,
-0.0738... | {
"partial_charges": [
0.73347,
0.788141,
0.778642,
0.737518,
0.680422,
0.765174,
0.782553,
0.764884,
-0.117773,
0.060759,
-0.140853,
0.031096,
-0.150979,
0.026931,
0.046721,
0.005331,
-0.185242,
0.115064,
-0.213079,
-0.093276,
-0.236... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Cd",
"Ho",
"Tb"
] | 3 | {
"Tb": 27,
"Ho": 18,
"Cd": 9
} | {
"Tb": 3,
"Ho": 2,
"Cd": 1
} | Tb3Ho2Cd | AB2C3 | Cd-Ho-Tb | 1,613.957274 | 8.510158 | 29.888098 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.68247212,
0,
0
],
[
0,
10.68247212,
0
],
[
0,
0,
14.14322653
]
],
"pbc": [
true,... | -204.929923 | [
[
-0.52236935,
-0.31071647,
-0.13467124
],
[
1.55006293,
-2.84760647,
1.86779265
],
[
0.00372823,
-0.15063963,
0.13035004
],
[
0.22791146,
0.91340567,
1.20616202
],
[
1.42538041,
-0.07915423,
-0.53065667
],
[
-0.64198517,
-0.014... | [
-2.431058267,
0.19385817,
-0.359730197,
0.193858218,
-2.397162308,
0.366788495,
-0.359729913,
0.366788728,
-2.05384694
] | matpes-custom_67510f51969bff2ecc0019ca | null | PBE | null | null | [
0.6225357865,
3.7416850587,
0.1992418901,
1.5300589433,
1.5230138564,
0.6540329932,
1.5088427057,
1.9374501739,
1.0077296493,
0.8571052536,
0.8879104571,
1.5017602264,
0.5069415928,
2.606048177,
1.6408158335,
1.0490310716,
1.5826577309,
1.8570382345,
0.9604096445,
1.253101778,
... | null | null | [
-0.073648,
0.05597,
0.045209,
-0.025884,
-0.045538,
0.017562,
-0.02037,
0.012533,
0.043596,
-0.007719,
0.010881,
-0.025424,
0.034058,
0.042882,
0.046488,
-0.090879,
0.069732,
-0.023902,
-0.019153,
0.049029,
-0.01852,
-0.03941,
0.013056,
0.069761,
-0.027453,
-0.01218... | {
"partial_charges": [
-0.023716,
0.497109,
0.396,
0.031465,
0.208962,
0.29207,
0.019343,
0.358296,
0.421504,
0.057188,
0.335045,
0.367497,
0.038875,
0.572963,
0.430972,
-0.034215,
0.523116,
0.296596,
0.037483,
0.350444,
0.29834,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"H",
"Zn",
"Zr"
] | 3 | {
"Zr": 24,
"Zn": 12,
"H": 24
} | {
"Zr": 2,
"Zn": 1,
"H": 2
} | Zr2ZnH2 | AB2C2 | H-Zn-Zr | 830.814055 | 5.993019 | 13.846901 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.29349509,
0,
0
],
[
0,
8.86233006,
0
],
[
4.43116502,
4.43116502,
7.05207196
]
],
"pbc... | -294.088215 | [
[
-0.13553981,
0.81093183,
-0.97562557
],
[
0.42401688,
-0.46764072,
0.01136507
],
[
1.45529817,
-1.40774102,
2.32367363
],
[
-0.89757809,
0.91195728,
-0.43617856
],
[
0.80532704,
-0.35799879,
1.11416911
],
[
-0.39014536,
2.7080... | [
-5.567475622,
0.160222527,
1.18423861,
0.160222178,
-4.994891495,
0.708313244,
1.184239218,
0.708313295,
-3.548563378
] | matpes-custom_67510f51969bff2ecc0019cb | null | PBE | null | null | [
1.2758631297,
0.6313535637,
3.0820588381,
1.3518743449,
1.4205940943,
3.3329169824,
1.3750791499,
2.0154095806,
1.2852550239,
2.1136272266,
2.9005826991,
1.6680888679,
0.7505144029,
1.1849414111,
1.5688240127,
2.0021818083,
2.6828988826,
1.0032815093,
1.4861039858,
0.4623286318... | null | null | [
0.17822,
0.160068,
0.127832,
0.157458,
0.125894,
0.160959,
0.152855,
0.14424,
0.17952,
0.156334,
0.160605,
0.138422,
0.165136,
0.185232,
0.130503,
0.139009,
0.144223,
0.152935,
0.163062,
0.178643,
0.126488,
0.123789,
0.16849,
0.164019,
-0.078263,
-0.10373,
-0.0661... | {
"partial_charges": [
0.691685,
0.543937,
0.773509,
0.642337,
0.661635,
0.787014,
0.718725,
0.796906,
0.671191,
0.648343,
0.623561,
0.752507,
0.746093,
0.7341,
0.58695,
0.626112,
0.749524,
0.626267,
0.626663,
0.672313,
0.439008,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Hf",
"Nb",
"Np",
"P"
] | 4 | {
"Hf": 1,
"Np": 2,
"Nb": 1,
"P": 4
} | {
"Hf": 1,
"Np": 2,
"Nb": 1,
"P": 4
} | HfNp2NbP4 | ABC2D4 | Hf-Nb-Np-P | 152.74419 | 9.450391 | 19.093024 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.78239694,
0,
0
],
[
0,
6.56613161,
0.12002389
],
[
0,
-2.28739735,
6.10837074
]
],
"pbc... | -74.417631 | [
[
-0.18252148,
-0.39410171,
-0.22439343
],
[
0.74864757,
0.96162585,
0.69529195
],
[
0.71619033,
-0.54934952,
2.06314645
],
[
-2.07353481,
-0.91190746,
-1.17948842
],
[
-0.30213855,
-0.03448588,
-0.11756707
],
[
-0.09941081,
-0.... | [
-2.304288782,
-1.191269286,
-2.581524637,
-1.191367936,
-1.637901552,
-0.999198238,
-2.581847146,
-0.998492771,
-3.570118385
] | matpes-custom_67510f51969bff2ecc0019cc | null | PBE | null | null | [
0.4888585275,
1.4030781714,
2.2519517664,
2.5538822911,
0.3260352669,
0.7975284078,
0.9914082116,
1.4494960756
] | null | null | [
0.817587,
0.977448,
0.957112,
0.888883,
-0.928391,
-0.865976,
-0.76776,
-1.078902
] | {
"partial_charges": [
1.402833,
1.403707,
1.382095,
1.199055,
-1.358161,
-1.331641,
-1.209245,
-1.488643
],
"bond_order_sums": [
4.146852,
4.590283,
4.569392,
4.256516,
4.559182,
4.421415,
4.073344,
5.172515
],
"spin_moments": [
-0.039551,
... | {
"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",
"Pt",
"Si"
] | 3 | {
"Fe": 1,
"Si": 2,
"Pt": 1
} | {
"Fe": 1,
"Si": 2,
"Pt": 1
} | FeSi2Pt | ABC2 | Fe-Pt-Si | 52.470281 | 9.718865 | 13.11757 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.45553278,
0,
0
],
[
0,
2.82642953,
-0.00152603
],
[
0,
0.00221968,
4.16653905
]
],
"pbc... | -26.387289 | [
[
-0.40579302,
0.84925763,
-0.52154189
],
[
0.38837244,
-0.61709462,
0.22788074
],
[
0.15024681,
0.52318389,
0.19753744
],
[
-0.13282624,
-0.7553469,
0.09612372
]
] | [
-3.06802584,
0.071857777,
-0.535541154,
0.071858746,
-0.672415084,
1.116593842,
-0.535541663,
1.116597616,
-3.857349057
] | matpes-custom_67510f51969bff2ecc0019cd | null | PBE | null | null | [
1.0760633997,
0.7639165883,
0.5790652182,
0.7729369437
] | null | null | [
0.293444,
-0.460309,
-0.477928,
0.644792
] | {
"partial_charges": [
-0.090608,
-0.015265,
0.004955,
0.100918
],
"bond_order_sums": [
3.919122,
4.296294,
4.340397,
4.617064
],
"spin_moments": [
1.425756,
-0.055013,
-0.049072,
0.09199
],
"dipoles": [
[
-0.013427,
0.060285,
0.074875
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ba",
"Ge",
"Zr"
] | 3 | {
"Ba": 18,
"Zr": 18,
"Ge": 36
} | {
"Ba": 1,
"Zr": 1,
"Ge": 2
} | BaZrGe2 | ABC2 | Ba-Ge-Zr | 2,053.965927 | 5.44006 | 28.527305 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.27807476,
0,
0
],
[
6.63903738,
11.49915003,
0
],
[
4.42602492,
2.55536668,
13.45217118
]
... | -364.23883 | [
[
2.5765517,
-0.55046291,
-0.75195406
],
[
-0.70282635,
-1.23054309,
-0.47171164
],
[
-0.62369154,
0.86984924,
-0.41252978
],
[
0.55775625,
-0.05783352,
-0.71223819
],
[
0.05050451,
0.3817276,
-2.48345508
],
[
0.02994739,
-1.086... | [
-1.751010868,
0.882824511,
-0.254057873,
0.882824527,
-2.299444135,
0.172868756,
-0.254058124,
0.172868231,
-2.63508802
] | matpes-custom_67510f51969bff2ecc0019ce | null | PBE | null | null | [
2.7399020031,
1.4935571787,
1.1470874669,
0.9064877218,
2.5131286876,
1.5698161092,
1.5496971906,
0.8194325988,
1.7764834433,
1.5991842343,
0.3787366094,
1.321002215,
0.2318413234,
3.3935717627,
1.5002957375,
1.2915308052,
1.2106403231,
1.1856495869,
1.4932118111,
0.9376923821,... | null | null | [
0.526865,
0.317121,
0.358709,
0.315516,
0.458181,
0.376571,
0.321737,
0.505491,
0.30265,
0.435856,
0.309301,
0.307314,
0.280789,
0.464091,
0.326801,
0.323621,
0.355235,
0.422354,
0.683109,
0.663397,
0.631753,
0.697793,
0.648574,
0.755699,
0.700483,
0.66125,
0.6479... | {
"partial_charges": [
1.127707,
0.844828,
0.92828,
0.773924,
0.818595,
0.935663,
0.834314,
1.017205,
0.759946,
1.086765,
0.883885,
0.885292,
0.764145,
0.941284,
0.881885,
0.944158,
0.888997,
0.963295,
0.902766,
0.869692,
0.903866,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Pb",
"Te",
"Tm"
] | 3 | {
"Tm": 30,
"Te": 24,
"Pb": 6
} | {
"Tm": 5,
"Te": 4,
"Pb": 1
} | Tm5Te4Pb | AB4C5 | Pb-Te-Tm | 1,721.019588 | 9.044216 | 28.68366 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.96019146,
0,
0
],
[
0,
8.64012764,
0
],
[
-2.16003191,
-2.16003191,
15.3693053
]
],
"p... | -293.892862 | [
[
-0.10202275,
-0.13354706,
-0.23181129
],
[
-0.58190935,
-0.02248303,
0.09887778
],
[
0.10405371,
0.34457102,
-0.15378231
],
[
-0.1265838,
0.00209476,
-0.17388483
],
[
-0.24832569,
-0.27768928,
-0.21001706
],
[
-0.02938174,
-0.... | [
-0.127609461,
-0.104341241,
-0.051368461,
-0.104341167,
-0.138352477,
-0.041324311,
-0.051368522,
-0.041324359,
-0.40328693
] | matpes-custom_67510f51969bff2ecc0019cf | null | PBE | null | null | [
0.2863213805,
0.5906782488,
0.3914145644,
0.2150901684,
0.4276495645,
0.1005380743,
0.5401030662,
0.1278274174,
0.3412970973,
0.330365148,
0.3463706116,
0.1438532548,
0.2404098131,
0.3247698116,
0.4383893196,
0.445914288,
0.0819573606,
0.4973909494,
0.2531243579,
0.0614945387,
... | null | null | [
0.522937,
0.518999,
0.518453,
0.478314,
0.467453,
0.515217,
0.512567,
0.518803,
0.482034,
0.472305,
0.513466,
0.504194,
0.517956,
0.468329,
0.476945,
0.519183,
0.492208,
0.517283,
0.468677,
0.469784,
0.51651,
0.511255,
0.525299,
0.470067,
0.469984,
0.51829,
0.5124... | {
"partial_charges": [
1.524245,
1.602931,
1.50183,
1.439689,
1.412267,
1.497751,
1.589272,
1.514374,
1.446799,
1.427703,
1.498573,
1.55981,
1.507244,
1.414313,
1.437888,
1.514016,
1.532013,
1.50208,
1.421855,
1.423235,
1.507039,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cl",
"Fe",
"Ta"
] | 3 | {
"Ta": 1,
"Fe": 2,
"Cl": 1
} | {
"Ta": 1,
"Fe": 2,
"Cl": 1
} | TaFe2Cl | ABC2 | Cl-Fe-Ta | 57.707449 | 9.440856 | 14.426862 | {
"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": [
[
4.53781773,
0,
0
],
[
0,
3.56609093,
0
],
[
0,
0,
3.56609093
]
],
"pbc": [
true,
... | -27.277879 | [
[
0.05212683,
-0.00479752,
-0.01796163
],
[
0.03196803,
0.0266551,
-0.0587671
],
[
-0.04167978,
-0.04240604,
0.03428337
],
[
-0.04241508,
0.02054846,
0.04244536
]
] | [
-0.562033444,
-0.002835192,
0.001447172,
-0.002834807,
0.262533304,
0.00033571,
0.001445659,
0.000335547,
0.2588402
] | matpes-custom_67510f51969bff2ecc0019d0 | null | PBE | null | null | [
0.0553429558,
0.0720140357,
0.0686354555,
0.0634262312
] | null | null | [
0.264466,
-0.041598,
-0.041691,
-0.181177
] | {
"partial_charges": [
0.520254,
-0.196599,
-0.196961,
-0.126694
],
"bond_order_sums": [
4.517058,
3.623701,
3.624089,
3.36112
],
"spin_moments": [
-0.352981,
2.372519,
2.369672,
0.055208
],
"dipoles": [
[
-0.000785,
0.00044,
-0.000774
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
88 | [
"Li",
"Se",
"Sn"
] | 3 | {
"Li": 16,
"Sn": 24,
"Se": 48
} | {
"Li": 2,
"Sn": 3,
"Se": 6
} | Li2(SnSe2)3 | A2B3C6 | Li-Se-Sn | 2,124.469819 | 5.276107 | 24.141702 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.16965484,
0,
3.9294212
],
[
6.58482742,
11.84704016,
1.9647106
],
[
0.65544976,
0,
13.81209188
... | -329.96903 | [
[
-1.09897045,
1.73783608,
1.06973472
],
[
0.59898642,
0.35661378,
-0.37027354
],
[
-0.08811698,
0.1553519,
0.3357441
],
[
1.46371446,
1.55666966,
-0.98318465
],
[
0.1400679,
-0.20471537,
1.00441233
],
[
-1.53317067,
-2.09486535... | [
-2.708727773,
-0.020966112,
0.183755092,
-0.020965903,
-3.21244364,
-0.004300404,
0.183754523,
-0.004300443,
-2.195486845
] | matpes-custom_67510f51969bff2ecc0019d1 | null | PBE | null | null | [
2.3177883126,
0.7893418865,
0.380293197,
2.3520910924,
1.0345876125,
2.8567671227,
0.9709239489,
0.2890697407,
1.6354918542,
0.7713334632,
1.9545679883,
2.3081261121,
2.1054718784,
0.7238025858,
1.268825318,
0.7167892429,
0.9994104271,
1.7279097684,
2.5443147231,
0.634716734,
... | null | null | [
0.235843,
0.211456,
0.177007,
0.232351,
0.214347,
0.254909,
0.191551,
0.178601,
0.237912,
0.185965,
0.298051,
0.295589,
0.298527,
0.207507,
0.212456,
0.184619,
0.228954,
0.237167,
0.217814,
0.225823,
0.223647,
0.215423,
0.216196,
0.218474,
0.212963,
0.22478,
0.219... | {
"partial_charges": [
0.771423,
0.746421,
0.744611,
0.759622,
0.75339,
0.764105,
0.74673,
0.752219,
0.750143,
0.739451,
0.737252,
0.762529,
0.764746,
0.749432,
0.756275,
0.738801,
0.724178,
0.721345,
0.651058,
0.68522,
0.689609,
... | {
"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",
"Mn",
"Se"
] | 3 | {
"Mn": 1,
"As": 1,
"Se": 2
} | {
"Mn": 1,
"As": 1,
"Se": 2
} | MnAsSe2 | ABC2 | As-Mn-Se | 82.767327 | 5.773647 | 20.691832 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.75637272,
0.03220384,
0.00126254
],
[
-1.56259976,
4.49248267,
0.00126254
],
[
1.5959843,
2.26106512,
... | -20.278481 | [
[
-0.17528518,
0.44068304,
0.65801616
],
[
-0.05538825,
-0.20661056,
0.11951836
],
[
-1.14526461,
-0.67721962,
-0.21675764
],
[
1.37593804,
0.44314714,
-0.56077687
]
] | [
-2.154622265,
-0.546760554,
1.864156031,
-0.546760156,
-3.774434057,
-1.628565324,
1.864156211,
-1.628566368,
-1.713671195
] | matpes-custom_67510f51969bff2ecc0019d2 | null | PBE | null | null | [
0.8111175642,
0.2450314676,
1.3480509319,
1.5505017174
] | null | null | [
0.189442,
-0.054553,
-0.061293,
-0.073595
] | {
"partial_charges": [
0.311875,
-0.024125,
-0.139659,
-0.148091
],
"bond_order_sums": [
2.900306,
3.095984,
3.077046,
3.164912
],
"spin_moments": [
4.236052,
-0.106364,
0.061029,
0.057759
],
"dipoles": [
[
0.002143,
0.038192,
0.082043
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ac",
"Ca",
"La",
"Pr"
] | 4 | {
"Ca": 1,
"Ac": 1,
"La": 1,
"Pr": 1
} | {
"Ca": 1,
"Ac": 1,
"La": 1,
"Pr": 1
} | CaAcLaPr | ABCD | Ac-Ca-La-Pr | 160.191748 | 5.669044 | 40.047937 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.83396042,
0,
0
],
[
1.91698021,
3.32030712,
0
],
[
1.91698021,
1.10676904,
12.58387104
]
],... | -15.342238 | [
[
-0.017993,
-0.22422534,
0.16697293
],
[
-0.04161172,
0.20100582,
-0.35005024
],
[
-0.0822247,
0.12510386,
-0.27171956
],
[
0.14182942,
-0.10188435,
0.45479687
]
] | [
0.30527004,
-0.068676361,
-0.295235783,
-0.068676311,
0.266160508,
0.53223707,
-0.295235853,
0.53223712,
-1.11931738
] | matpes-custom_67510f51969bff2ecc0019d3 | null | PBE | null | null | [
0.2801440888,
0.405795571,
0.3102311982,
0.4871716311
] | null | null | [
0.028494,
-0.01995,
-0.033564,
0.02502
] | {
"partial_charges": [
0.135862,
-0.076377,
-0.0883,
0.028814
],
"bond_order_sums": [
1.915078,
3.348905,
3.142213,
3.043408
],
"spin_moments": [
0.002966,
0.000531,
0.000551,
-0.002525
],
"dipoles": [
[
-0.00369,
0.052365,
-0.007896
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"P",
"Sb",
"Si"
] | 3 | {
"Si": 1,
"Sb": 1,
"P": 1
} | {
"Si": 1,
"Sb": 1,
"P": 1
} | SiSbP | ABC | P-Sb-Si | 64.732918 | 4.638404 | 21.577639 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5069222,
0,
0
],
[
2.2534611,
3.90310912,
0
],
[
2.2534611,
1.30103637,
3.67988656
]
],
... | -13.204819 | [
[
-0.17513914,
-0.46134473,
0.01990939
],
[
0.22324082,
0.561069,
-0.07542701
],
[
-0.04810168,
-0.09972427,
0.05551762
]
] | [
-0.23880624,
0.717732222,
0.394368223,
0.717732268,
-1.361672418,
-0.02019304,
0.394368294,
-0.020193137,
0.373996855
] | matpes-custom_67510f51969bff2ecc0019d4 | null | PBE | null | null | [
0.4938715036,
0.60854262,
0.1238584183
] | null | null | [
-0.151581,
0.260342,
-0.108761
] | {
"partial_charges": [
-0.033633,
0.287774,
-0.254141
],
"bond_order_sums": [
3.714073,
3.558815,
2.999336
],
"spin_moments": [
-0.000004,
0.000034,
-0.000027
],
"dipoles": [
[
-0.004697,
0.005713,
-0.000295
],
[
-0.007808,
-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
} |
60 | [
"Cd",
"Rh",
"Si"
] | 3 | {
"Cd": 24,
"Si": 24,
"Rh": 12
} | {
"Cd": 2,
"Si": 2,
"Rh": 1
} | Cd2Si2Rh | AB2C2 | Cd-Rh-Si | 1,136.330125 | 6.731971 | 18.938835 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.9553924,
0,
0
],
[
0,
7.9702616,
0
],
[
3.9851308,
3.9851308,
11.92526694
]
],
"pbc": ... | -204.692546 | [
[
1.30488792,
-0.39826706,
-1.02167742
],
[
-0.19301622,
-0.7885246,
-1.32898892
],
[
0.41619892,
1.34888137,
0.89539076
],
[
0.61070156,
-0.06411489,
0.49852254
],
[
-1.64090427,
1.80876839,
3.65624179
],
[
-1.1948987,
-0.94061... | [
-9.791290251,
-1.404585038,
-0.887131306,
-1.404585416,
-10.848592597,
0.686172192,
-0.887131091,
0.686171804,
-7.578340059
] | matpes-custom_67510f51969bff2ecc0019d5 | null | PBE | null | null | [
1.7044570647,
1.5573175192,
1.6716540026,
0.7909436373,
4.3968527311,
1.5353047338,
0.8558426408,
0.8651300728,
2.2314600861,
1.5323434828,
2.3241549124,
3.0936523444,
2.4227702269,
1.4204706531,
1.2244040835,
0.793956914,
0.9113342591,
1.6397990891,
1.7294199837,
1.7406170397,... | null | null | [
0.307598,
0.379686,
0.407234,
0.177309,
0.413955,
0.250589,
0.260785,
0.329046,
0.330252,
0.280862,
0.303967,
0.377752,
0.186385,
0.276959,
0.418752,
0.281876,
0.289418,
0.212857,
0.163752,
0.304916,
0.362746,
0.394901,
0.278894,
0.292136,
-0.429325,
-0.643286,
-0... | {
"partial_charges": [
0.18068,
0.198962,
0.140566,
0.089793,
0.179652,
0.118424,
0.104627,
0.198453,
0.138732,
0.163066,
0.137239,
0.232471,
0.106885,
0.150924,
0.207318,
0.139357,
0.118109,
0.100812,
0.060003,
0.143105,
0.166878,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Co",
"Ge",
"Tl"
] | 3 | {
"Tl": 4,
"Co": 2,
"Ge": 2
} | {
"Tl": 2,
"Co": 1,
"Ge": 1
} | Tl2CoGe | ABC2 | Co-Ge-Tl | 229.030626 | 7.835243 | 28.628828 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.07599366,
0,
0
],
[
0,
10.07599366,
0
],
[
5.03799683,
5.03799683,
2.25588932
]
],
"pb... | -29.64931 | [
[
0.17778973,
-0.41162798,
0.02470544
],
[
0.29171704,
0.65602937,
0.14407892
],
[
-1.12107262,
-0.29891721,
-0.19195054
],
[
0.43817267,
-0.22885322,
-0.17609146
],
[
0.17667034,
0.41344896,
0.15594518
],
[
-0.66399454,
0.51634... | [
-0.918060822,
-0.015495567,
0.335449982,
-0.015495736,
0.617984148,
-0.118347898,
0.335449528,
-0.118347977,
0.357862257
] | matpes-custom_67510f51969bff2ecc0019d6 | null | PBE | null | null | [
0.4490625132,
0.7322787044,
1.1760103433,
0.5247640301,
0.4758900616,
1.3781104224,
0.7397054469,
0.8592099883
] | null | null | [
0.132682,
0.132005,
0.092762,
0.115772,
0.079989,
0.05503,
-0.305791,
-0.302449
] | {
"partial_charges": [
0.311188,
0.308883,
0.300603,
0.293649,
-0.46183,
-0.482396,
-0.149543,
-0.120555
],
"bond_order_sums": [
2.589648,
2.524102,
2.877771,
2.418709,
4.672895,
4.527957,
3.665889,
3.718213
],
"spin_moments": [
0.012041,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Br",
"Pd",
"W"
] | 3 | {
"Pd": 18,
"W": 18,
"Br": 18
} | {
"Pd": 1,
"W": 1,
"Br": 1
} | PdWBr | ABC | Br-Pd-W | 1,185.34964 | 9.334033 | 21.950919 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.47167904,
0,
-0.02973696
],
[
0,
9.52011291,
0
],
[
-1.43340465,
0,
9.24551905
]
],
"p... | -336.638442 | [
[
0.49135891,
0.11161651,
0.74457689
],
[
-1.11004809,
-0.00260082,
-1.22176921
],
[
-0.14989669,
-2.06535426,
-0.49849501
],
[
1.34889165,
0.77878709,
3.65250835
],
[
-0.50018982,
1.86517543,
2.05006206
],
[
1.61039346,
-0.3486... | [
-4.452142385,
0.262600157,
0.099400912,
0.262600042,
-6.164406872,
0.476788808,
0.099400932,
0.476788811,
-4.973198695
] | matpes-custom_67510f51969bff2ecc0019d7 | null | PBE | null | null | [
0.8990475899,
1.6507372683,
2.1299423729,
3.9707474437,
2.8163493552,
1.6521169815,
1.1212596076,
5.1988580703,
2.8396510262,
1.5416630704,
2.7126309983,
1.915670609,
1.4255457445,
1.4875635249,
0.9256210268,
0.9633805951,
5.0733414646,
6.6710730634,
3.564857541,
0.3904174877,
... | null | null | [
0.110586,
0.128224,
0.135368,
0.153933,
0.152894,
0.171699,
0.098622,
0.129353,
0.18649,
0.1346,
0.158262,
0.132729,
0.177983,
0.12355,
0.15324,
0.122285,
0.176692,
0.142256,
0.009558,
0.070951,
0.004504,
0.104951,
0.046327,
0.051961,
0.033244,
0.066744,
0.04558,
... | {
"partial_charges": [
0.055376,
0.079964,
0.050212,
0.140184,
0.096863,
0.109821,
0.03171,
0.083056,
0.07495,
0.10558,
0.035921,
0.095144,
0.110125,
0.095626,
0.052995,
0.086233,
0.107363,
0.098703,
-0.055994,
0.004142,
-0.150516,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ag",
"B",
"Hf",
"Pt"
] | 4 | {
"Hf": 1,
"Ag": 2,
"B": 1,
"Pt": 1
} | {
"Hf": 1,
"Ag": 2,
"B": 1,
"Pt": 1
} | HfAg2BPt | ABCD2 | Ag-B-Hf-Pt | 137.747417 | 7.234437 | 27.549483 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.30836536,
0,
0
],
[
0,
4.88834501,
0
],
[
0,
0,
5.30836536
]
],
"pbc": [
true,
... | -22.703153 | [
[
-0.1373411,
-0.26290557,
-0.30332444
],
[
0.21705899,
-0.38916733,
-1.07362301
],
[
0.03385567,
-1.01480085,
-0.06982213
],
[
-1.02377198,
-0.01000152,
1.76299041
],
[
0.91019841,
1.67687527,
-0.31622083
]
] | [
2.702778024,
0.502989473,
-1.108422883,
0.50298632,
-5.531633462,
-0.682303946,
-1.10842106,
-0.682306316,
-1.978294315
] | matpes-custom_67510f51969bff2ecc0019d8 | null | PBE | null | null | [
0.4242494931,
1.1624251303,
1.0177632836,
2.0387114271,
1.934002955
] | null | null | [
0.051167,
0.210725,
0.154466,
-0.499919,
0.083561
] | {
"partial_charges": [
0.746418,
-0.05353,
-0.062499,
-0.186483,
-0.443906
],
"bond_order_sums": [
4.878982,
2.783093,
2.492706,
2.93403,
4.086145
],
"spin_moments": [
-0.00001,
-0.000009,
-0.000008,
-0.000308,
0
],
"dipoles": [
[
0.019... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Ce",
"Hg",
"Zn"
] | 3 | {
"Ce": 2,
"Zn": 1,
"Hg": 3
} | {
"Ce": 2,
"Zn": 1,
"Hg": 3
} | Ce2ZnHg3 | AB2C3 | Ce-Hg-Zn | 145.049102 | 10.846072 | 24.17485 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.38201433,
0,
0
],
[
0,
4.97576644,
0
],
[
0,
0,
8.61945121
]
],
"pbc": [
true,
... | -15.132389 | [
[
0.61069017,
-0.39351175,
-0.57992932
],
[
0.50483606,
-0.73330627,
-0.57560038
],
[
-0.43999763,
-0.38568825,
-0.05032676
],
[
-0.09322404,
0.49431873,
-0.6087802
],
[
-0.13513922,
0.4889438,
1.42854478
],
[
-0.44716534,
0.529... | [
-2.213895931,
0.875257136,
0.79926324,
0.875250693,
-3.325739092,
-1.082637048,
0.799272668,
-1.082632657,
-3.209254842
] | matpes-custom_67510f51969bff2ecc0019d9 | null | PBE | null | null | [
0.9295762461,
1.0601477871,
0.58727006,
0.7897183424,
1.5159382695,
0.7931725647
] | null | null | [
-0.06313,
-0.056443,
0.021427,
0.04371,
0.025534,
0.028902
] | {
"partial_charges": [
0.861175,
0.842153,
-0.371425,
-0.360032,
-0.53049,
-0.441382
],
"bond_order_sums": [
3.026168,
3.017408,
2.802485,
3.273992,
3.456343,
3.336016
],
"spin_moments": [
1.268157,
1.269931,
0.017179,
0.012129,
0.021308,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"B",
"Be",
"Mg"
] | 3 | {
"Mg": 2,
"Be": 4,
"B": 2
} | {
"Mg": 1,
"Be": 2,
"B": 1
} | MgBe2B | ABC2 | B-Be-Mg | 86.928412 | 2.030214 | 10.866052 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.87545134,
0,
0.05136538
],
[
0,
3.3394404,
0
],
[
-2.28638241,
0,
5.31507534
]
],
"pbc"... | -30.533047 | [
[
0.21247742,
-0.09154289,
0.07835879
],
[
-0.35469917,
-0.03371859,
-0.04682353
],
[
0.36542851,
1.79696382,
0.20511223
],
[
-0.25272043,
2.43407269,
0.85903619
],
[
-1.16964681,
-0.01470312,
1.47863065
],
[
-0.16837901,
-0.119... | [
0.520264403,
2.045931342,
0.918016991,
2.04593136,
-5.278082337,
-0.728875746,
0.918014979,
-0.728874543,
-0.569157931
] | matpes-custom_67510f51969bff2ecc0019da | null | PBE | null | null | [
0.2442679977,
0.359361778,
1.8451796642,
2.5935536724,
1.8853748808,
0.3898303408,
3.8262157243,
1.3890020744
] | null | null | [
0.292252,
0.258234,
0.328128,
0.369756,
0.322203,
0.301268,
-0.99058,
-0.88126
] | {
"partial_charges": [
0.77739,
0.693499,
0.352473,
0.390692,
0.280927,
0.292447,
-1.41371,
-1.373718
],
"bond_order_sums": [
1.825433,
1.829164,
2.542772,
2.574462,
2.533098,
2.507681,
4.263098,
4.032167
],
"spin_moments": [
0.000023,
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Bi",
"Ir",
"Rh"
] | 3 | {
"Bi": 36,
"Ir": 12,
"Rh": 12
} | {
"Bi": 3,
"Ir": 1,
"Rh": 1
} | Bi3IrRh | ABC3 | Bi-Ir-Rh | 1,744.88466 | 10.529907 | 29.081411 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.77549811,
0,
0
],
[
0,
10.51699874,
0
],
[
0,
0,
10.51699874
]
],
"pbc": [
true,... | -276.791652 | [
[
0.20963685,
-2.09761678,
0.30427202
],
[
-0.18834536,
0.12390016,
-2.56718997
],
[
3.35475626,
-0.33946474,
0.32069883
],
[
-0.09522698,
-1.01467748,
-0.06326095
],
[
-0.58596092,
-0.29084146,
-0.93033467
],
[
-0.22037813,
0.0... | [
-1.333946304,
-0.073718538,
-0.003490632,
-0.073718623,
-1.03362866,
0.177171186,
-0.003490778,
0.177171213,
-1.971059585
] | matpes-custom_67510f51969bff2ecc0019db | null | PBE | null | null | [
2.1299120232,
2.5770699576,
3.3871040157,
1.0210977005,
1.1373045119,
0.4513155372,
2.5261121786,
0.6261464809,
0.7037354182,
1.6881796911,
6.8983048958,
1.5217890801,
0.4332750515,
2.6561218206,
0.8762775348,
0.5475027089,
1.0799177374,
1.0904554144,
1.0074426852,
0.6115979309... | null | null | [
0.010547,
0.008741,
0.003052,
0.01562,
0.000044,
0.010011,
0.00191,
0.016007,
0.019472,
0.000848,
-0.016374,
0.013784,
0.015804,
0.00171,
0.027771,
0.009221,
0.019316,
0.009772,
0.012041,
-0.005426,
0.008167,
0.00572,
0.01506,
0.005271,
0.010072,
0.017662,
0.01387... | {
"partial_charges": [
0.365412,
0.364395,
0.429726,
0.309218,
0.345513,
0.39829,
0.341675,
0.299276,
0.322113,
0.375184,
0.411789,
0.32116,
0.34249,
0.399644,
0.350413,
0.328412,
0.340176,
0.344154,
0.389665,
0.396373,
0.372294,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"As",
"Cd",
"La"
] | 3 | {
"La": 18,
"Cd": 18,
"As": 36
} | {
"La": 1,
"Cd": 1,
"As": 2
} | LaCdAs2 | ABC2 | As-Cd-La | 1,724.42024 | 6.953377 | 23.950281 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.59417247,
0,
0
],
[
0,
12.59417247,
0
],
[
0,
0,
10.87185969
]
],
"pbc": [
true,... | -321.584394 | [
[
0.31176826,
0.63884943,
-0.30019528
],
[
-0.24182308,
0.32860998,
-0.50501703
],
[
-0.10810545,
-0.34632526,
-0.21493616
],
[
0.30972319,
0.10800467,
0.28840295
],
[
0.4786903,
-0.31947775,
0.2023893
],
[
0.03489974,
-0.062110... | [
-0.80889964,
0.071064475,
0.139886307,
0.071064579,
-1.124406237,
-0.025625997,
0.139886361,
-0.025626136,
-0.170536219
] | matpes-custom_67510f51969bff2ecc0019dc | null | PBE | null | null | [
0.7716509887,
0.6492342579,
0.4216936411,
0.4367719368,
0.6100589027,
0.2536522528,
0.8020251668,
0.8144520324,
0.6756716039,
1.1175516753,
0.4795530043,
0.4257826248,
0.7322981028,
0.2100373152,
0.787014779,
1.0302367408,
0.6409388229,
0.5867708261,
0.5562272778,
0.5755935681,... | null | null | [
0.520059,
0.484466,
0.528593,
0.527047,
0.521507,
0.531534,
0.513847,
0.492503,
0.530788,
0.4769,
0.511236,
0.525777,
0.491719,
0.519226,
0.509999,
0.502663,
0.520107,
0.488207,
0.261102,
0.250838,
0.273693,
0.258866,
0.23868,
0.253175,
0.266277,
0.258673,
0.23923... | {
"partial_charges": [
1.086722,
1.088223,
1.109395,
1.084575,
1.118943,
1.11093,
1.112249,
1.100172,
1.090927,
1.070123,
1.102767,
1.108088,
1.080716,
1.094974,
1.105306,
1.112105,
1.091765,
1.070952,
0.169322,
0.154344,
0.207378,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ge",
"In",
"S"
] | 3 | {
"In": 18,
"Ge": 18,
"S": 36
} | {
"In": 1,
"Ge": 1,
"S": 2
} | InGeS2 | ABC2 | Ge-In-S | 1,557.41326 | 4.828449 | 21.63074 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.43608625,
0,
0
],
[
5.71804311,
9.90394122,
0
],
[
3.81202874,
2.20087582,
13.75049688
]
]... | -275.516598 | [
[
0.89572568,
0.62254606,
-0.68500937
],
[
0.12445107,
0.36328754,
0.10465725
],
[
-1.35358049,
1.45813678,
3.81537887
],
[
-1.74431058,
0.98479803,
-0.90428665
],
[
-0.41990042,
0.21370394,
0.90050759
],
[
1.40945912,
1.1820258... | [
-7.863858084,
0.048842268,
0.338241036,
0.048842131,
-6.717083285,
-0.350863154,
0.338241862,
-0.350862376,
-7.955308186
] | matpes-custom_67510f51969bff2ecc0019dd | null | PBE | null | null | [
1.2880706221,
0.398018901,
4.3029593228,
2.1977672545,
1.0163167106,
2.040161289,
0.3813823929,
1.3740138024,
1.1772073091,
1.3564622417,
0.6673807327,
0.8912239557,
1.1310691265,
1.4874633391,
3.0940090782,
0.3163506758,
0.6167158377,
1.5127895786,
2.8285808519,
2.0293676998,
... | null | null | [
0.201053,
0.219581,
0.370241,
0.257692,
0.251433,
0.284188,
0.213477,
0.230573,
0.229842,
0.257045,
0.204217,
0.233124,
0.215664,
0.324204,
0.293749,
0.324332,
0.251431,
0.195584,
0.163304,
0.117863,
0.198622,
0.146811,
0.135617,
0.176974,
0.143935,
0.140269,
0.17... | {
"partial_charges": [
0.418253,
0.514678,
0.987892,
0.600597,
0.580315,
0.664646,
0.485543,
0.497894,
0.531429,
0.561672,
0.478359,
0.547602,
0.519641,
0.827419,
0.667245,
0.730963,
0.561126,
0.444125,
0.521911,
0.565053,
0.551014,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Au",
"Hg",
"Os"
] | 3 | {
"Hg": 1,
"Os": 2,
"Au": 1
} | {
"Hg": 1,
"Os": 2,
"Au": 1
} | HgOs2Au | ABC2 | Au-Hg-Os | 67.663048 | 19.093537 | 16.915762 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.76742265,
0,
0
],
[
0,
4.88989146,
0
],
[
0,
0,
5.00007878
]
],
"pbc": [
true,
... | -22.318129 | [
[
0.36461046,
-0.42554687,
0.22169947
],
[
0.16643593,
0.02888335,
0.2202465
],
[
-0.34545945,
-0.02046633,
-0.26406468
],
[
-0.18558694,
0.41712985,
-0.17788128
]
] | [
-1.470824076,
-0.174284311,
-0.257912159,
-0.174284207,
-0.736470247,
-0.034886079,
-0.257912538,
-0.034886463,
-0.946901471
] | matpes-custom_67510f51969bff2ecc0019de | null | PBE | null | null | [
0.6026454854,
0.2775674467,
0.4353059355,
0.4899811974
] | null | null | [
0.144755,
-0.118453,
-0.120579,
0.094277
] | {
"partial_charges": [
0.25439,
-0.158397,
-0.187787,
0.091795
],
"bond_order_sums": [
3.863931,
5.045029,
5.060844,
3.817582
],
"spin_moments": [
0.000106,
0.003098,
0.00359,
0.000045
],
"dipoles": [
[
0.017275,
0.004463,
0.004715
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
80 | [
"Hg",
"Sb",
"Tl"
] | 3 | {
"Tl": 56,
"Hg": 16,
"Sb": 8
} | {
"Tl": 7,
"Hg": 2,
"Sb": 1
} | Tl7Hg2Sb | AB2C7 | Hg-Sb-Tl | 2,755.898823 | 9.417087 | 34.448735 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.80499392,
0,
0
],
[
0,
22.71993656,
-2.8329614
],
[
0,
-6.28262539,
9.56996539
]
],
"p... | -148.19296 | [
[
-0.44939131,
0.06776998,
-0.17602329
],
[
-0.1846355,
-0.11324425,
0.23928766
],
[
0.75918153,
-2.46710135,
-1.35106286
],
[
0.12093172,
-0.13326375,
-0.22213474
],
[
-0.07206529,
-0.6445132,
-0.2631493
],
[
0.17061991,
-0.198... | [
-1.120167135,
0.287809819,
0.061967203,
0.287809717,
-2.526018913,
-0.400201046,
0.061967191,
-0.400201084,
-2.209762552
] | matpes-custom_67510f51969bff2ecc0019df | null | PBE | null | null | [
0.4873700015,
0.3227585975,
2.9134715578,
0.2858803083,
0.699884437,
2.5200821087,
3.0305506356,
1.5827341404,
0.4355558636,
1.0327235782,
0.8010743331,
2.0387864152,
1.7406387384,
1.2909085665,
1.1823621802,
0.6200389445,
0.2629832416,
0.2276988442,
0.9534745413,
1.2229056166,... | null | null | [
0.012736,
-0.022493,
-0.017826,
0.01005,
-0.005749,
-0.009753,
-0.05447,
-0.003522,
-0.013722,
-0.014908,
-0.017254,
-0.014706,
0.000617,
-0.037007,
-0.028315,
-0.005632,
0.010722,
0.023537,
-0.01872,
-0.024656,
0.00647,
-0.032332,
-0.043824,
-0.010543,
-0.010561,
-... | {
"partial_charges": [
0.1002,
0.048188,
0.067609,
0.07352,
0.091649,
0.080778,
-0.053193,
0.056004,
0.028771,
0.071385,
0.072907,
0.096354,
0.062699,
-0.042096,
0.012247,
0.075056,
0.069506,
0.085116,
0.0426,
0.02151,
0.01264,
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Au",
"Cd",
"Ge",
"La"
] | 4 | {
"La": 1,
"Cd": 2,
"Ge": 1,
"Au": 4
} | {
"La": 1,
"Cd": 2,
"Ge": 1,
"Au": 4
} | LaCd2GeAu4 | ABC2D4 | Au-Cd-Ge-La | 174.955115 | 11.619483 | 21.869389 | {
"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": [
[
4.68768333,
0,
0
],
[
2.34384167,
4.05965285,
0
],
[
2.34384166,
1.35321761,
9.19347037
]
],
... | -26.408114 | [
[
0.144638,
-0.1370419,
0.01200155
],
[
-0.12566105,
0.16735095,
-0.04940485
],
[
0.04715914,
0.13865805,
-0.01869672
],
[
-0.0107292,
-0.00718619,
0.06189281
],
[
0.05147677,
-0.03600548,
0.01238231
],
[
-0.02211175,
-0.0108269... | [
-0.314786253,
0.108986282,
0.118865372,
0.108986226,
-0.377037343,
0.131857109,
0.118865249,
0.131856978,
-0.032742827
] | matpes-custom_67510f51969bff2ecc0019e0 | null | PBE | null | null | [
0.1996112988,
0.2150299494,
0.1476468986,
0.0632256039,
0.0640279161,
0.1069994868,
0.1241942644,
0.1369253871
] | null | null | [
0.014766,
0.118148,
0.121101,
-0.275186,
-0.045153,
0.057069,
0.051921,
-0.042666
] | {
"partial_charges": [
1.094551,
0.217349,
0.22042,
0.192194,
-0.673989,
-0.186207,
-0.185651,
-0.678669
],
"bond_order_sums": [
2.986267,
3.03173,
3.02134,
3.037103,
3.466959,
3.012119,
2.987348,
3.464092
],
"spin_moments": [
0.000276,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Co",
"La"
] | 2 | {
"La": 3,
"Co": 3
} | {
"La": 1,
"Co": 1
} | LaCo | AB | Co-La | 134.698962 | 7.316734 | 22.449827 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.99962982,
5.49287872,
-1.27739679
],
[
-1.99962982,
5.49287872,
-1.27739679
],
[
0,
0.79259587,
5.947... | -35.123813 | [
[
-0.21494967,
0.2090106,
0.49521406
],
[
-0.39433444,
-0.91801992,
-0.77227169
],
[
0.19399236,
0.86238023,
0.87386944
],
[
0.16691259,
0.01288845,
-0.22081266
],
[
-0.53588174,
-0.0621414,
0.38287786
],
[
0.7842609,
-0.1041179... | [
1.420132603,
1.008069042,
-0.967217629,
1.008069048,
0.671991447,
-2.008930837,
-0.967217151,
-2.008932795,
2.536305395
] | matpes-custom_67510f51969bff2ecc0019e1 | null | PBE | null | null | [
0.5789004722,
1.2627999791,
1.2429724434,
0.2770995411,
0.6615332558,
1.0962664103
] | null | null | [
0.013203,
0.099706,
0.156268,
-0.045289,
-0.093281,
-0.130607
] | {
"partial_charges": [
0.581315,
0.49991,
0.515128,
-0.317846,
-0.60091,
-0.677597
],
"bond_order_sums": [
3.958981,
3.422405,
3.036314,
3.637459,
3.780897,
3.9169
],
"spin_moments": [
-0.000069,
0.000587,
0.000614,
0.002875,
-0.006858,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Br",
"Pr",
"Pt",
"Si"
] | 4 | {
"Pr": 32,
"Si": 12,
"Pt": 4,
"Br": 16
} | {
"Pr": 8,
"Si": 3,
"Pt": 1,
"Br": 4
} | Pr8Si3PtBr4 | AB3C4D8 | Br-Pr-Pt-Si | 1,892.657471 | 6.058047 | 29.572773 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
17.26451586,
0,
0
],
[
0,
8.86540498,
0.15867593
],
[
-8.63225792,
-8.6272808,
12.2112956
]
]... | -324.363868 | [
[
-0.61962044,
-0.02778417,
-0.32852272
],
[
-0.24331499,
-0.7131759,
-0.43134542
],
[
-1.95738845,
-0.5041386,
0.01924158
],
[
0.04305436,
0.19183702,
-0.35651551
],
[
-0.70626597,
1.67543221,
1.10579579
],
[
1.53928849,
1.4105... | [
-2.504042944,
-0.840153929,
0.212271371,
-0.840154105,
-2.365487276,
0.034526819,
0.212271269,
0.034526487,
-3.246590728
] | matpes-custom_67510f51969bff2ecc0019e2 | null | PBE | null | null | [
0.7018750796,
0.8682631629,
2.0213598172,
0.4071344115,
2.1280669726,
3.1244873763,
2.8557914904,
2.1304127571,
2.341769511,
0.9690601819,
0.6261056121,
0.6230881607,
0.6918903057,
1.4520459308,
1.1038027854,
2.8262849431,
0.5659118799,
0.8700512774,
0.9845948656,
1.2783348358,... | null | null | [
0.447036,
0.50426,
0.607665,
0.470717,
0.458402,
0.704564,
0.466876,
0.511461,
0.544671,
0.410075,
0.595709,
0.433053,
0.485952,
0.588932,
0.526128,
0.578014,
0.441071,
0.473605,
0.530912,
0.42754,
0.52368,
0.607748,
0.441452,
0.436333,
0.499132,
0.521933,
0.56694... | {
"partial_charges": [
1.084916,
1.335653,
1.294578,
1.255183,
1.185511,
1.366822,
1.141229,
1.258131,
1.167206,
1.044365,
1.172498,
1.047105,
1.151596,
1.242308,
1.278408,
1.210333,
1.191919,
1.323789,
1.164882,
1.102943,
1.28613,
... | {
"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",
"Ca",
"P"
] | 3 | {
"Ca": 1,
"Al": 2,
"P": 1
} | {
"Ca": 1,
"Al": 2,
"P": 1
} | CaAl2P | ABC2 | Al-Ca-P | 84.249741 | 2.464008 | 21.062435 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.07657835,
-0.01381193,
-0.04753656
],
[
-1.53752892,
4.00458087,
0.01070396
],
[
1.16419821,
0.33868209,
... | -15.921989 | [
[
0.34979364,
-0.71330149,
-0.2226194
],
[
-0.45711092,
0.08982162,
0.74783526
],
[
-1.01491872,
-0.12892246,
0.0847289
],
[
1.122236,
0.75240233,
-0.60994475
]
] | [
-3.43373186,
-2.930521981,
-0.930703691,
-2.930521979,
-3.063407308,
-0.131118071,
-0.930703874,
-0.131118303,
-0.975916244
] | matpes-custom_67510f51969bff2ecc0019e3 | null | PBE | null | null | [
0.8250539397,
0.8810652034,
1.0265768337,
1.4824154289
] | null | null | [
0.603483,
-0.041902,
-0.070372,
-0.491209
] | {
"partial_charges": [
1.02511,
-0.122476,
0.101886,
-1.00452
],
"bond_order_sums": [
1.956895,
2.946305,
3.273859,
3.378768
],
"spin_moments": [
-0.000029,
0.000094,
0.000155,
-0.000105
],
"dipoles": [
[
-0.029292,
-0.014218,
0.012348
... | {
"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",
"Os",
"Ta"
] | 3 | {
"Ce": 1,
"Ta": 1,
"Os": 2
} | {
"Ce": 1,
"Ta": 1,
"Os": 2
} | CeTaOs2 | ABC2 | Ce-Os-Ta | 77.869293 | 14.959784 | 19.467323 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.40273921,
0,
0
],
[
2.2013696,
3.812884,
0
],
[
2.2013696,
1.27096133,
4.63862942
]
],
... | -39.807506 | [
[
0.67581148,
-0.80754989,
-0.31670859
],
[
0.22122318,
-0.20428377,
1.27854538
],
[
-0.16415217,
-0.04065625,
-0.40905995
],
[
-0.73288249,
1.05248991,
-0.55277684
]
] | [
-2.104122844,
-1.168001517,
-0.342163593,
-1.168001183,
-4.753586426,
0.922727886,
-0.342163797,
0.92272859,
-2.088683591
] | matpes-custom_67510f51969bff2ecc0019e4 | null | PBE | null | null | [
1.0996191669,
1.3135257298,
0.4426385752,
1.3965722286
] | null | null | [
0.12819,
0.110437,
-0.110199,
-0.128429
] | {
"partial_charges": [
1.230352,
0.640262,
-0.920872,
-0.949742
],
"bond_order_sums": [
3.969583,
5.300331,
5.299049,
5.665028
],
"spin_moments": [
0.000431,
0.000028,
0.000114,
-0.000007
],
"dipoles": [
[
0.023159,
-0.02983,
-0.009019
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"In",
"Sm",
"Tl"
] | 3 | {
"Sm": 4,
"Tl": 1,
"In": 1
} | {
"Sm": 4,
"Tl": 1,
"In": 1
} | Sm4TlIn | ABC4 | In-Sm-Tl | 208.532256 | 7.331052 | 34.755376 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.27722132,
0,
0
],
[
2.63861068,
4.56790568,
0.25798736
],
[
2.63861066,
1.01283416,
8.70789424
... | -23.588395 | [
[
0.34326591,
-0.44171292,
0.01093407
],
[
-0.35494096,
0.24041089,
0.06521687
],
[
0.69030454,
-0.41982208,
-0.2501324
],
[
-0.01514972,
0.61197447,
0.38579865
],
[
0.03698424,
0.2683203,
-0.04400909
],
[
-0.70046401,
-0.259170... | [
-1.165710606,
0.860337771,
-0.131924906,
0.860337695,
0.751603132,
0.680024153,
-0.131924997,
0.680024139,
-0.83517822
] | matpes-custom_67510f51969bff2ecc0019e5 | null | PBE | null | null | [
0.5595188491,
0.4336285522,
0.8457760663,
0.7235902599,
0.2744092152,
0.76549253
] | null | null | [
0.281923,
0.294294,
0.315974,
0.301852,
-0.57595,
-0.618094
] | {
"partial_charges": [
0.784144,
0.831106,
0.816081,
0.773696,
-1.640078,
-1.564948
],
"bond_order_sums": [
3.011461,
3.014118,
3.056443,
3.056429,
4.400319,
4.255777
],
"spin_moments": [
0.318838,
0.303598,
0.274152,
0.285732,
0.088067,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Cl",
"H",
"O",
"S"
] | 4 | {
"H": 12,
"S": 12,
"Cl": 24,
"O": 12
} | {
"H": 1,
"S": 1,
"Cl": 2,
"O": 1
} | HSCl2O | ABCD2 | Cl-H-O-S | 895.950184 | 2.66839 | 14.932503 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.67087688,
0,
0
],
[
0,
9.67087688,
0
],
[
0,
0,
9.57970542
]
],
"pbc": [
true,
... | -133.551424 | [
[
0.54626277,
-0.35542395,
-1.4628957
],
[
0.97013462,
8.26404233,
6.29222266
],
[
-1.21060566,
-0.43930239,
-0.91885932
],
[
-1.63128441,
-1.99056625,
0.55213372
],
[
0.45819821,
1.03339644,
0.21144305
],
[
-0.83794701,
-1.5484... | [
-17.428822329,
-2.857449245,
-2.219555785,
-2.857449034,
-18.009512478,
0.423275381,
-2.219553262,
0.423271815,
-20.562072843
] | matpes-custom_67510f51969bff2ecc0019e6 | null | PBE | null | null | [
1.6014971206,
10.4320478726,
1.5820414356,
2.632165357,
1.1500269411,
2.6778455153,
2.5518842941,
4.4563319653,
2.221596462,
1.427779886,
0.989715811,
0.960411069,
2.2285676473,
2.3918300372,
1.5429829931,
4.7637009235,
1.987611961,
2.0803445287,
1.2695573623,
6.2801193097,
1... | null | null | [
0.138493,
0.327613,
0.097375,
0.115784,
0.10381,
0.101878,
0.132955,
0.137499,
0.118244,
0.158452,
0.138829,
0.1369,
-0.092373,
0.035616,
0.094653,
0.170166,
-0.137089,
0.012475,
0.02651,
0.301219,
-0.089501,
-0.081655,
-0.016246,
0.038122,
0.197536,
-0.006609,
0.... | {
"partial_charges": [
0.119947,
0.353894,
0.127583,
0.134373,
0.135001,
0.085051,
0.176312,
0.109922,
0.105666,
0.174803,
0.141679,
0.227331,
-0.138478,
0.075084,
0.12046,
0.310074,
-0.186122,
0.044022,
0.037354,
0.665162,
-0.102919,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
20 | [
"Fe",
"Mg",
"Rh",
"Zn"
] | 4 | {
"Mg": 4,
"Zn": 4,
"Fe": 2,
"Rh": 10
} | {
"Mg": 2,
"Zn": 2,
"Fe": 1,
"Rh": 5
} | Mg2Zn2FeRh5 | AB2C2D5 | Fe-Mg-Rh-Zn | 308.329516 | 8.076249 | 15.416476 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.13144978,
0,
0
],
[
0,
9.92281342,
0
],
[
0,
0,
9.92281342
]
],
"pbc": [
true,
... | -102.14083 | [
[
0.21426659,
0.90782411,
-0.24788436
],
[
0.06393542,
-0.55598591,
-0.71150171
],
[
-0.08815041,
-0.32810982,
0.09312986
],
[
0.05407464,
0.31229487,
-0.08327515
],
[
0.08132926,
0.83501824,
-0.04422827
],
[
-0.5575029,
-0.6451... | [
-0.199213121,
0.136845039,
-0.322064938,
0.13684515,
-0.910663688,
0.377899565,
-0.322066685,
0.377887118,
-1.297350794
] | matpes-custom_67510f51969bff2ecc0019e7 | null | PBE | null | null | [
0.9651432237,
0.9052307736,
0.3522779011,
0.3276994097,
0.8401345425,
1.1345949462,
1.2305238077,
0.8511228616,
0.6408947559,
0.5336075708,
0.5272120494,
1.0134147777,
1.4986118158,
0.90930257,
1.1488397561,
0.3321611199,
0.6428025138,
0.9572850018,
0.8301984953,
0.7513294181
] | null | null | [
0.101849,
0.100581,
0.108943,
0.103241,
0.034444,
0.037062,
0.041433,
0.042315,
0.008586,
0.000651,
-0.053738,
-0.05411,
-0.051677,
-0.047963,
-0.057526,
-0.052206,
-0.048172,
-0.059221,
-0.08199,
-0.072503
] | {
"partial_charges": [
0.970253,
0.973197,
0.947123,
0.954319,
0.164171,
0.15814,
0.137149,
0.123626,
0.389821,
0.395093,
-0.500818,
-0.455847,
-0.458235,
-0.513627,
-0.466378,
-0.482506,
-0.504816,
-0.562152,
-0.674378,
-0.594136
],
... | {
"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",
"Se",
"Sm",
"Y"
] | 4 | {
"Ca": 16,
"Sm": 12,
"Y": 4,
"Se": 32
} | {
"Ca": 4,
"Sm": 3,
"Y": 1,
"Se": 8
} | Ca4Sm3YSe8 | AB3C4D8 | Ca-Se-Sm-Y | 1,645.023007 | 5.378165 | 25.703484 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.57436116,
0,
0
],
[
0,
8.408346,
0.07951261
],
[
-8.28718058,
-8.27910892,
11.72558456
]
]... | -331.289904 | [
[
-0.13265472,
0.25010924,
-0.394797
],
[
0.02944599,
0.40071405,
0.24230886
],
[
-0.34557296,
0.74834653,
0.11966367
],
[
0.09907391,
-0.02461452,
0.54868411
],
[
-0.25389631,
1.51786644,
0.74956443
],
[
-0.68886625,
1.00410378... | [
-2.804186388,
0.476382094,
0.003406849,
0.476382004,
-3.199696198,
-0.062811173,
0.003406557,
-0.062810976,
-3.33723075
] | matpes-custom_67510f51969bff2ecc0019e8 | null | PBE | null | null | [
0.4858153743,
0.4692040066,
0.8329241223,
0.5581001405,
1.7117910797,
1.2272718833,
0.8088280935,
0.9164045848,
1.0023448033,
0.8042676791,
0.2482132327,
0.6715085894,
0.6879376257,
0.5840662227,
0.4852864137,
0.4363596522,
0.1204397154,
2.1081732416,
0.843517028,
1.1627898613,... | null | null | [
0.34096,
0.347745,
0.350059,
0.362311,
0.256461,
0.33877,
0.390937,
0.37613,
0.342049,
0.355593,
0.310792,
0.324853,
0.371763,
0.374826,
0.352045,
0.37111,
0.557104,
0.484753,
0.701663,
0.558791,
0.641325,
0.545509,
0.680801,
0.664404,
0.602896,
0.610867,
0.66393,... | {
"partial_charges": [
1.177488,
1.235555,
1.184448,
1.17927,
0.96203,
1.230319,
1.288027,
1.234264,
1.134,
1.181641,
1.162983,
1.163108,
1.248426,
1.208465,
1.220502,
1.195459,
1.240723,
0.920158,
1.384843,
1.112062,
1.361724,
1.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Hg",
"Rh",
"Ru"
] | 3 | {
"Hg": 1,
"Ru": 1,
"Rh": 1
} | {
"Hg": 1,
"Ru": 1,
"Rh": 1
} | HgRuRh | ABC | Hg-Rh-Ru | 57.614675 | 11.660168 | 19.204892 | {
"crystal_system": "trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.33526888,
0,
0
],
[
2.16763444,
3.75445299,
0
],
[
2.16763444,
1.25148433,
3.53973222
]
],
... | -14.253036 | [
[
-0.10186275,
-0.04893736,
0.61967114
],
[
0.34689275,
-0.04753832,
0.24002811
],
[
-0.24503,
0.09647568,
-0.85969924
]
] | [
-2.504000853,
0.54162336,
0.200582168,
0.541623511,
-2.722121789,
0.158516658,
0.200581896,
0.158517017,
2.900233172
] | matpes-custom_67510f51969bff2ecc0019e9 | null | PBE | null | null | [
0.6298914246,
0.4245090876,
0.8991273775
] | null | null | [
0.095289,
-0.053323,
-0.041966
] | {
"partial_charges": [
0.121766,
-0.011737,
-0.11003
],
"bond_order_sums": [
3.693449,
4.491407,
3.709522
],
"spin_moments": [
0.000814,
0.101486,
0.040934
],
"dipoles": [
[
-0.001008,
-0.00004,
0.00422
],
[
0.008387,
-0.001345,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"La",
"Tb",
"Th"
] | 3 | {
"La": 2,
"Tb": 2,
"Th": 1
} | {
"La": 2,
"Tb": 2,
"Th": 1
} | La2Tb2Th | AB2C2 | La-Tb-Th | 169.137871 | 8.126079 | 33.827574 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.62193516,
0.00006931,
-0.0094593
],
[
1.81076437,
3.13680466,
-0.0094593
],
[
0.03385395,
0.01954696,
... | -25.953914 | [
[
-0.00609858,
-0.04658392,
0.03207376
],
[
-0.09442489,
0.10394129,
0.75066668
],
[
-0.09552289,
-0.09770331,
-0.32701642
],
[
-0.14727025,
-0.15686916,
-0.35010028
],
[
0.34331661,
0.1972151,
-0.10562374
]
] | [
-0.504182464,
0.214029079,
-0.079544927,
0.214029118,
0.201455919,
-0.389393074,
-0.079544928,
-0.389393049,
-1.45416577
] | matpes-custom_67510f51969bff2ecc0019ea | null | PBE | null | null | [
0.056885678,
0.7636886251,
0.3544154317,
0.4109338949,
0.4097761155
] | null | null | [
-0.023971,
-0.046876,
0.087405,
0.093493,
-0.110052
] | {
"partial_charges": [
-0.022229,
-0.036155,
0.106922,
0.093265,
-0.141802
],
"bond_order_sums": [
3.115837,
3.317487,
3.275966,
3.073524,
4.446488
],
"spin_moments": [
0.34111,
0.246721,
0.125877,
0.113619,
0.110433
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"H",
"Mg",
"N"
] | 3 | {
"Mg": 4,
"H": 4,
"N": 4
} | {
"Mg": 1,
"H": 1,
"N": 1
} | MgHN | ABC | H-Mg-N | 89.468597 | 2.919093 | 7.455716 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.73556757,
0,
0
],
[
0,
2.69147584,
0
],
[
0,
0,
5.79567124
]
],
"pbc": [
true,
... | -43.822519 | [
[
1.31804709,
-1.26441059,
1.62463566
],
[
-0.32743349,
-1.4815283,
-1.06863679
],
[
3.49554401,
3.70447564,
-5.43143307
],
[
3.79637,
-1.14503843,
3.655473
],
[
-0.03390929,
-5.80777965,
7.89773731
],
[
0.46962046,
2.35452173,
... | [
-66.425259924,
-21.175068869,
9.532601775,
-21.175063797,
-54.998765599,
8.801681604,
9.532600705,
8.801678443,
-41.801236279
] | matpes-custom_67510f51969bff2ecc0019eb | null | PBE | null | null | [
2.444467897,
1.8558349558,
7.4459675588,
5.3931457459,
9.8033519227,
2.4653787699,
2.7735864143,
7.6536231674,
8.5587082707,
3.3309705498,
3.0599574706,
4.586317453
] | null | null | [
0.947823,
0.760053,
0.9507,
0.952134,
0.336223,
0.268971,
0.040606,
0.184064,
-1.136376,
-0.701945,
-1.253505,
-1.348748
] | {
"partial_charges": [
1.346533,
1.289415,
1.464703,
1.37463,
0.249895,
0.203846,
-0.304781,
0.106527,
-1.25386,
-1.034946,
-1.684752,
-1.757211
],
"bond_order_sums": [
1.811496,
1.730716,
1.62613,
1.819962,
1.23236,
1.141027,
1.166871,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ca",
"In",
"N",
"Sr"
] | 4 | {
"Sr": 2,
"Ca": 1,
"In": 1,
"N": 1
} | {
"Sr": 2,
"Ca": 1,
"In": 1,
"N": 1
} | Sr2CaInN | ABCD2 | Ca-In-N-Sr | 140.930376 | 4.054927 | 28.186075 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.38217092,
0,
0
],
[
0,
5.38217092,
0
],
[
0,
0,
4.86507612
]
],
"pbc": [
true,
... | -18.439767 | [
[
-0.09104489,
0.68386973,
0.51993292
],
[
0.40437449,
-0.13380626,
0.09189983
],
[
-0.73014775,
-0.51216645,
-0.51406447
],
[
0.06700892,
-0.38232571,
0.09868963
],
[
0.34980922,
0.34442869,
-0.1964579
]
] | [
0.07618083,
0.302795709,
0.098442401,
0.302795651,
0.200487806,
-0.037033872,
0.098442349,
-0.037033846,
-0.129887117
] | matpes-custom_67510f51969bff2ecc0019ec | null | PBE | null | null | [
0.8638849581,
0.435738938,
1.0294136626,
0.4005031672,
0.5287658455
] | null | null | [
0.403778,
0.406595,
0.370732,
-0.144693,
-1.036412
] | {
"partial_charges": [
0.971818,
0.973779,
0.93578,
-1.330302,
-1.551074
],
"bond_order_sums": [
1.868604,
1.904402,
1.776216,
2.344182,
2.295947
],
"spin_moments": [
0.117892,
0.094265,
0.050893,
0.430883,
0.047796
],
"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 | [
"Ac",
"Bi",
"Ca",
"Cl"
] | 4 | {
"Ca": 18,
"Ac": 18,
"Bi": 18,
"Cl": 18
} | {
"Ca": 1,
"Ac": 1,
"Bi": 1,
"Cl": 1
} | CaAcBiCl | ABCD | Ac-Bi-Ca-Cl | 2,232.430718 | 6.848555 | 31.005982 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.79299203,
0,
0
],
[
5.59766402,
9.69543848,
0
],
[
8.39649603,
4.84771923,
13.71142059
]
]... | -276.688047 | [
[
0.15816512,
-0.43547507,
-0.10385875
],
[
-0.10578329,
0.08632447,
0.51215731
],
[
0.19309205,
0.26103529,
-0.71716207
],
[
-0.43490401,
0.12947286,
-0.55659331
],
[
-0.82537975,
-0.22446257,
-0.35484692
],
[
-0.21553218,
-0.5... | [
-3.994171463,
0.063440821,
-0.338762112,
0.06344087,
-4.934177234,
0.565225837,
-0.338761946,
0.565225767,
-4.788913306
] | matpes-custom_67510f51969bff2ecc0019ed | null | PBE | null | null | [
0.4748066783,
0.5300444592,
0.7872390978,
0.7181231316,
0.9260407732,
0.7111388418,
0.5607748804,
0.4346603975,
0.5204426923,
0.613244126,
0.4441719336,
0.9031256103,
1.1658258519,
1.5694498381,
0.7612350438,
1.2846223716,
1.429783131,
0.7464302388,
0.40124474,
0.9535552974,
... | null | null | [
0.2391,
0.174783,
0.1786,
0.215365,
0.235893,
0.230919,
0.17916,
0.170799,
0.258591,
0.235615,
0.138438,
0.249261,
0.189147,
0.250094,
0.179236,
0.265388,
0.189994,
0.260511,
0.37905,
0.459532,
0.486944,
0.420939,
0.414723,
0.506051,
0.519457,
0.334743,
0.438406,
... | {
"partial_charges": [
1.035391,
0.866569,
0.759445,
0.89151,
0.98473,
0.937238,
0.79082,
0.778818,
1.022963,
0.983635,
0.695859,
1.016002,
0.925135,
0.893183,
0.845597,
0.983702,
0.85514,
0.91818,
0.923244,
1.160346,
1.098227,
1.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
7 | [
"Cl",
"La",
"N",
"Nd"
] | 4 | {
"La": 2,
"Nd": 1,
"N": 2,
"Cl": 2
} | {
"La": 2,
"Nd": 1,
"N": 2,
"Cl": 2
} | La2Nd(NCl)2 | AB2C2D2 | Cl-La-N-Nd | 166.180889 | 5.205743 | 23.740127 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.68919751,
0,
0
],
[
0,
4.68919751,
0
],
[
-2.34459876,
-2.34459875,
7.55760218
]
],
"pb... | -44.803372 | [
[
-0.08554141,
0.44888236,
-0.66931527
],
[
0.37097398,
0.10399469,
-0.19993636
],
[
-0.36490649,
-0.59429113,
0.47758004
],
[
-0.06778843,
-0.17334192,
0.6159506
],
[
0.73719524,
0.32363632,
-0.71576403
],
[
-0.81647322,
-0.341... | [
4.05387983,
-0.572495649,
0.309414376,
-0.572495672,
3.67949099,
0.276805909,
0.309414673,
0.276805228,
-2.483310557
] | matpes-custom_67510f51969bff2ecc0019ee | null | PBE | null | null | [
0.8104292915,
0.4340635177,
0.8452345167,
0.6434577174,
1.0772722201,
0.9649456945,
0.3417962322
] | null | null | [
0.827142,
0.845976,
1.058439,
-1.137994,
-1.138467,
-0.228713,
-0.226384
] | {
"partial_charges": [
1.330801,
1.353477,
1.554231,
-1.521305,
-1.537154,
-0.594238,
-0.585812
],
"bond_order_sums": [
2.686745,
2.731354,
3.217014,
2.757057,
2.771422,
1.484882,
1.470624
],
"spin_moments": [
0.311397,
0.360901,
0.147258,
... | {
"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",
"Ge",
"Mn",
"Se"
] | 4 | {
"Mn": 2,
"Ga": 2,
"Ge": 2,
"Se": 4
} | {
"Mn": 1,
"Ga": 1,
"Ge": 1,
"Se": 2
} | MnGaGeSe2 | ABCD2 | Ga-Ge-Mn-Se | 206.163468 | 5.72224 | 20.616347 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.52396565,
0,
0
],
[
0,
3.44037441,
0
],
[
0,
0,
17.00490995
]
],
"pbc": [
true,
... | -48.308161 | [
[
-0.40000971,
-0.3677484,
-0.71708851
],
[
0.5902751,
-0.39363948,
0.80148096
],
[
0.04083174,
-0.01007423,
0.47196363
],
[
-0.03982947,
0.06156254,
0.40716005
],
[
-0.52431698,
0.2017964,
0.11306774
],
[
0.20232807,
0.37961283... | [
-0.73270845,
0.066316307,
0.056000281,
0.066316641,
-0.164066231,
0.143844573,
0.056003112,
0.143847031,
-2.137843208
] | matpes-custom_67510f51969bff2ecc0019ef | null | PBE | null | null | [
0.8997013866,
1.0703964047,
0.4738337147,
0.4137096075,
0.5730745121,
0.4301757317,
1.180199094,
0.3901808733,
0.1686331619,
0.1547121095
] | null | null | [
0.232982,
0.245996,
0.046315,
0.051696,
-0.141513,
-0.150278,
-0.076249,
-0.052243,
-0.077031,
-0.079675
] | {
"partial_charges": [
-0.041839,
-0.033945,
0.34478,
0.343722,
-0.029061,
-0.012028,
-0.004491,
-0.016634,
-0.271535,
-0.278969
],
"bond_order_sums": [
4.128578,
4.21565,
2.882563,
2.873976,
3.691325,
3.709426,
2.679002,
2.402493,
2.4415... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Os",
"P",
"Y"
] | 3 | {
"Y": 1,
"P": 1,
"Os": 2
} | {
"Y": 1,
"P": 1,
"Os": 2
} | YPOs2 | ABC2 | Os-P-Y | 66.645913 | 12.466383 | 16.661478 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.94325032,
2.76785319,
-0.01490232
],
[
-4.94325032,
2.76785319,
-0.01490232
],
[
0,
1.4313086,
2.4277... | -33.690148 | [
[
-0.46703507,
0.55316456,
0.20235254
],
[
-2.05822197,
0.64383342,
0.57960313
],
[
1.82523192,
-1.24927776,
0.880535
],
[
0.70002512,
0.05227978,
-1.66249067
]
] | [
-20.440567177,
6.531069155,
1.096819857,
6.531070669,
-11.915908034,
1.821956129,
1.096814536,
1.821954406,
-21.053520977
] | matpes-custom_67510f51969bff2ecc0019f0 | null | PBE | null | null | [
0.7517042886,
2.2331007453,
2.3806529293,
1.8046172924
] | null | null | [
0.312205,
-0.651653,
0.156017,
0.183431
] | {
"partial_charges": [
0.90311,
-0.230299,
-0.336496,
-0.336314
],
"bond_order_sums": [
3.516399,
4.659238,
5.729477,
5.857356
],
"spin_moments": [
-0.000157,
0.000023,
-0.000136,
-0.00011
],
"dipoles": [
[
0.050169,
0.008031,
0.006972
... | {
"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",
"Cu",
"Mn"
] | 3 | {
"Mn": 1,
"Be": 1,
"Cu": 2
} | {
"Mn": 1,
"Be": 1,
"Cu": 2
} | MnBeCu2 | ABC2 | Be-Cu-Mn | 43.803398 | 7.242203 | 10.95085 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.56298541,
0,
0
],
[
0,
2.56298541,
0
],
[
0,
0,
6.66830623
]
],
"pbc": [
true,
... | -19.804215 | [
[
0.38100458,
0.40764311,
-0.41244148
],
[
0.5839138,
-0.20030372,
0.40183807
],
[
-1.2165725,
-0.62737045,
-0.17234527
],
[
0.25165412,
0.42003106,
0.18294868
]
] | [
-0.699046901,
-1.295804382,
0.224938879,
-1.295804228,
-2.641463192,
1.752581481,
0.224939527,
1.752581117,
-7.584445219
] | matpes-custom_67510f51969bff2ecc0019f1 | null | PBE | null | null | [
0.6938626446,
0.7365804373,
1.3796177809,
0.5227103471
] | null | null | [
-0.249924,
0.121017,
0.033279,
0.095627
] | {
"partial_charges": [
-0.208389,
0.283059,
-0.112166,
0.037496
],
"bond_order_sums": [
4.09554,
2.437973,
3.148452,
3.110047
],
"spin_moments": [
2.141522,
-0.052775,
-0.059615,
0.024301
],
"dipoles": [
[
0.009173,
0.010117,
-0.207824
... | {
"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",
"Au",
"Br",
"S"
] | 4 | {
"As": 2,
"Au": 1,
"S": 1,
"Br": 1
} | {
"As": 2,
"Au": 1,
"S": 1,
"Br": 1
} | As2AuSBr | ABCD2 | As-Au-Br-S | 131.950839 | 5.773514 | 26.390168 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.10880766,
0,
0
],
[
0,
5.10880766,
0
],
[
0,
0,
5.05560401
]
],
"pbc": [
true,
... | -13.59179 | [
[
-0.10524485,
0.4396745,
0.06779122
],
[
-0.6135729,
0.00090965,
0.35467176
],
[
0.52959903,
-0.3769831,
0.14852163
],
[
0.1252161,
-0.0568197,
-0.27934813
],
[
0.06400263,
-0.00678134,
-0.29163647
]
] | [
0.303613603,
0.035607997,
0.040319489,
0.035607958,
0.554034428,
-0.001891182,
0.04031945,
-0.001891211,
-1.803081665
] | matpes-custom_67510f51969bff2ecc0019f2 | null | PBE | null | null | [
0.4571496406,
0.708706278,
0.6668208641,
0.3113565926,
0.2986539031
] | null | null | [
0.015848,
0.01615,
0.401005,
-0.220793,
-0.21221
] | {
"partial_charges": [
0.188705,
0.190668,
0.183375,
-0.344891,
-0.217857
],
"bond_order_sums": [
2.474003,
2.479991,
4.254803,
1.266753,
2.32163
],
"spin_moments": [
0.455497,
0.451523,
0.107324,
-0.21652,
0.045169
],
"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 | [
"Ag",
"Al"
] | 2 | {
"Al": 36,
"Ag": 36
} | {
"Al": 1,
"Ag": 1
} | AlAg | AB | Ag-Al | 1,243.679772 | 6.481763 | 17.27333 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.48543836,
-0.04463628,
0
],
[
-9.3121219,
5.837105,
0
],
[
0,
0,
12.98047503
]
],
"pbc... | -228.61344 | [
[
0.36118109,
-0.17028947,
-0.79844532
],
[
0.67400435,
-0.09739611,
0.5599869
],
[
-0.2043691,
-0.07495389,
-0.46356015
],
[
0.23541368,
0.62492486,
-0.6361706
],
[
0.11905169,
-0.61235491,
0.49682384
],
[
-0.19625214,
-0.63399... | [
-1.458920539,
-0.310296126,
0.082538918,
-0.310296192,
-3.112889569,
0.128734712,
0.082539045,
0.128734658,
-2.70968703
] | matpes-custom_67510f51969bff2ecc0019f3 | null | PBE | null | null | [
0.8927290812,
0.8816763546,
0.5121257925,
0.9223143248,
0.7974871589,
0.7106150747,
0.3755396914,
0.6312471791,
0.5578027268,
0.2604205904,
2.3109376208,
0.8630357743,
0.8427185095,
0.6273894927,
1.0964451281,
1.8941612481,
1.0766085602,
0.8428439896,
1.577483936,
1.0922545902,... | null | null | [
-0.358079,
-0.41458,
-0.321846,
-0.387341,
-0.339506,
-0.373309,
-0.350435,
-0.382588,
-0.385411,
-0.365588,
-0.434111,
-0.39111,
-0.391618,
-0.396504,
-0.398427,
-0.353019,
-0.417655,
-0.401334,
-0.374235,
-0.406378,
-0.404081,
-0.408882,
-0.366923,
-0.368027,
-0.427... | {
"partial_charges": [
0.255714,
0.295398,
0.214662,
0.286887,
0.225812,
0.262342,
0.227859,
0.254172,
0.251906,
0.253498,
0.325643,
0.272179,
0.26135,
0.29142,
0.263303,
0.233102,
0.301549,
0.289801,
0.28319,
0.285595,
0.29525,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Cu",
"La",
"Pb"
] | 3 | {
"La": 4,
"Cu": 2,
"Pb": 4
} | {
"La": 2,
"Cu": 1,
"Pb": 2
} | La2CuPb2 | AB2C2 | Cu-La-Pb | 323.952251 | 7.747833 | 32.395225 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.12041548,
0,
0
],
[
0,
8.12041548,
0
],
[
0,
0,
4.91274815
]
],
"pbc": [
true,
... | -42.70879 | [
[
0.32119193,
-0.5788448,
0.40964081
],
[
-0.99102659,
-0.55856121,
-0.51851198
],
[
-0.36983734,
0.60903759,
0.52652716
],
[
0.05809069,
-0.06102105,
0.05239585
],
[
0.04817103,
0.61106987,
-0.80809603
],
[
0.10058523,
-0.25781... | [
-1.55374028,
0.564581946,
0.207682757,
0.564581765,
-1.736881008,
0.103322254,
0.207683324,
0.103322021,
-0.305295004
] | matpes-custom_67510f51969bff2ecc0019f4 | null | PBE | null | null | [
0.7784800265,
1.2501915856,
0.8859668698,
0.0992140207,
1.0142711806,
0.3447817729,
1.5559372243,
1.4417729044,
0.423613004,
1.2889678841
] | null | null | [
0.238798,
0.247321,
0.273205,
0.282045,
0.014538,
0.025115,
-0.298575,
-0.265811,
-0.23435,
-0.282286
] | {
"partial_charges": [
0.955211,
0.948776,
0.941489,
0.958347,
-0.565855,
-0.451356,
-0.743733,
-0.678296,
-0.659087,
-0.705497
],
"bond_order_sums": [
3.103505,
3.07084,
3.020474,
3.011434,
2.463223,
1.897251,
3.373944,
3.37627,
3.163437... | {
"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",
"Re",
"Rh"
] | 3 | {
"Cd": 1,
"Re": 1,
"Rh": 2
} | {
"Cd": 1,
"Re": 1,
"Rh": 2
} | CdReRh2 | ABC2 | Cd-Re-Rh | 62.589956 | 13.382723 | 15.647489 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.80386759,
0,
0
],
[
0,
3.77803502,
0
],
[
0,
0,
5.90855341
]
],
"pbc": [
true,
... | -27.438956 | [
[
0.075958,
-0.19104806,
0.23914057
],
[
-0.40752742,
-0.74727121,
-0.58058804
],
[
0.51257052,
0.51678851,
0.07262443
],
[
-0.1810011,
0.42153077,
0.26882304
]
] | [
-1.368817109,
-0.498998026,
-0.264159433,
-0.498998169,
0.191790794,
-0.45153199,
-0.264159307,
-0.451532202,
-0.869027229
] | matpes-custom_67510f51969bff2ecc0019f5 | null | PBE | null | null | [
0.3153683421,
1.0303277787,
0.7314869854,
0.5317098975
] | null | null | [
0.122567,
-0.070956,
-0.022324,
-0.029287
] | {
"partial_charges": [
0.259161,
-0.021508,
-0.112865,
-0.124788
],
"bond_order_sums": [
3.458414,
5.624879,
4.430545,
4.298493
],
"spin_moments": [
0.000093,
0.000091,
0.000002,
-0.000178
],
"dipoles": [
[
-0.001172,
0.000979,
0.00285
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"H",
"Ni",
"Rh"
] | 3 | {
"Ni": 3,
"H": 4,
"Rh": 1
} | {
"Ni": 3,
"H": 4,
"Rh": 1
} | Ni3H4Rh | AB3C4 | H-Ni-Rh | 55.794005 | 8.423155 | 6.974251 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.82116547,
0,
0
],
[
0,
3.82116547,
0
],
[
0,
0,
3.82116547
]
],
"pbc": [
true,
... | -36.805816 | [
[
-0.65416242,
0.10875597,
0.87193987
],
[
-0.32520219,
-0.21460331,
-0.80955913
],
[
0.03980814,
0.14476051,
0.47002208
],
[
0.98595239,
-0.01441278,
-0.11020251
],
[
-0.02514449,
0.54778601,
-0.28229878
],
[
0.58817969,
-0.038... | [
-7.079415918,
-0.362476714,
-1.424945218,
-0.362476889,
-5.188336963,
-0.274930747,
-1.424943862,
-0.274930711,
-4.421199152
] | matpes-custom_67510f51969bff2ecc0019f6 | null | PBE | null | null | [
1.0954613045,
0.898441445,
0.4934177226,
0.9921967732,
0.616761185,
0.6337639832,
0.3461666808,
0.754705703
] | null | null | [
0.046947,
0.038972,
0.047536,
-0.047659,
-0.048996,
-0.052231,
-0.035789,
0.05122
] | {
"partial_charges": [
0.098109,
0.068909,
0.090482,
-0.036394,
-0.042098,
-0.045669,
-0.057777,
-0.075563
],
"bond_order_sums": [
3.253072,
3.355758,
3.251435,
1.304849,
1.309412,
1.310818,
1.246654,
4.446985
],
"spin_moments": [
0.006092,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Al",
"H",
"Se"
] | 3 | {
"Al": 16,
"H": 16,
"Se": 32
} | {
"Al": 1,
"H": 1,
"Se": 2
} | AlHSe2 | ABC2 | Al-H-Se | 1,306.960306 | 3.779273 | 20.421255 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.86559852,
0.00066696,
0.00341304
],
[
-0.00167632,
12.7843879,
1.22645156
],
[
-0.0074061,
-0.8416032,
... | -243.539972 | [
[
0.66365258,
0.16669684,
1.23799312
],
[
0.08423761,
-0.84770666,
0.65653342
],
[
-2.08547036,
1.08244101,
-0.39495833
],
[
0.03513011,
0.98093848,
0.14215131
],
[
1.04532926,
1.52979609,
-0.48145559
],
[
-0.64536994,
-1.096249... | [
-1.89702053,
0.01467612,
0.126493209,
0.014675982,
-2.423370505,
-0.278501126,
0.126493492,
-0.27850097,
-3.100131375
] | matpes-custom_67510f51969bff2ecc0019f7 | null | PBE | null | null | [
1.4145138913,
1.0755178696,
2.382615631,
0.9918071492,
1.914363817,
1.2721176406,
0.5880423414,
0.3432837149,
1.1577239276,
2.4169135977,
1.4226869565,
1.5434735818,
0.8724503666,
1.1493111468,
1.1488462001,
0.6882175446,
3.0363841967,
1.9102174177,
0.9513772628,
4.3454965906,
... | null | null | [
0.113521,
0.054122,
0.021369,
0.015014,
-0.017529,
0.059377,
0.090964,
0.109082,
0.020815,
0.02615,
0.019912,
0.028356,
-0.031796,
0.053545,
0.051461,
0.088972,
0.074423,
0.081852,
0.086277,
0.084667,
0.076584,
0.070331,
0.078226,
0.073586,
0.077568,
0.065446,
0.0... | {
"partial_charges": [
0.513176,
0.756309,
0.805973,
0.827042,
0.881231,
0.708315,
0.664173,
0.608045,
0.823867,
0.802717,
0.819857,
0.834572,
0.792063,
0.710015,
0.708533,
0.771588,
0.122187,
0.131921,
0.155815,
0.134098,
0.15399,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
11 | [
"Au",
"Nd",
"Pb"
] | 3 | {
"Nd": 8,
"Pb": 2,
"Au": 1
} | {
"Nd": 8,
"Pb": 2,
"Au": 1
} | Nd8Pb2Au | AB2C8 | Au-Nd-Pb | 355.08645 | 8.255325 | 32.280586 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.2218507,
0,
0
],
[
0,
7.01524347,
0.16354223
],
[
-2.61092535,
-2.7320638,
9.62950292
]
],
... | -51.509518 | [
[
-0.58339968,
-0.09652232,
-0.2469749
],
[
0.06272595,
0.02988786,
-0.11841083
],
[
-0.02823709,
-0.33868098,
-0.15380944
],
[
0.11105901,
-0.19864793,
0.18078144
],
[
0.09532885,
0.52524644,
-0.07346566
],
[
0.82772997,
-0.280... | [
-0.68589009,
0.389131866,
-0.028072752,
0.389131932,
0.001277535,
0.171417723,
-0.028072748,
0.171417765,
-0.112716416
] | matpes-custom_67510f51969bff2ecc0019f8 | null | PBE | null | null | [
0.6408341019,
0.1372914915,
0.3730408601,
0.2906493297,
0.538858623,
1.0040476769,
0.213648086,
0.7160887459,
0.7866274066,
0.2663093919,
0.4824255694
] | null | null | [
0.087749,
0.148315,
0.176163,
0.099232,
0.167683,
0.171052,
0.097405,
0.07884,
-0.474228,
-0.448113,
-0.104097
] | {
"partial_charges": [
0.271513,
0.642288,
0.428731,
0.503744,
0.416041,
0.701615,
0.253491,
0.510716,
-1.215769,
-1.2041,
-1.308269
],
"bond_order_sums": [
3.054145,
3.164717,
2.887051,
3.206223,
2.928941,
3.256975,
2.966721,
3.305179,
... | {
"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",
"Be",
"Mg"
] | 3 | {
"Mg": 8,
"Be": 16,
"Au": 48
} | {
"Mg": 1,
"Be": 2,
"Au": 6
} | Mg(BeAu3)2 | AB2C6 | Au-Be-Mg | 1,159.315649 | 14.02699 | 16.101606 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.14525422,
0,
0
],
[
4.57262712,
9.18431086,
-1.71850762
],
[
4.57262712,
2.05714334,
13.4176313
... | -230.282663 | [
[
-0.99416139,
0.22107635,
-1.71163225
],
[
-0.20590686,
1.39506007,
0.55018093
],
[
-0.55217295,
0.79246082,
1.21045486
],
[
-0.19129945,
-0.29255694,
-0.45267314
],
[
-0.36292144,
0.0487204,
0.05715638
],
[
0.70667328,
-0.7771... | [
-5.804583303,
-1.08084261,
-0.473412714,
-1.080843371,
-6.474780856,
-0.336823373,
-0.473413091,
-0.336822696,
-6.676351911
] | matpes-custom_67510f51969bff2ecc0019f9 | null | PBE | null | null | [
1.9917119724,
1.5137005284,
1.5485767937,
0.5719248328,
0.3706109831,
1.6499369902,
0.2090619772,
1.4406758947,
0.338651906,
0.5153058737,
0.5117805547,
0.5417525354,
0.4568920662,
1.3473189765,
1.5518805052,
1.0376878161,
0.6127302053,
0.947669687,
0.5098833561,
1.4222489845,
... | null | null | [
0.001583,
-0.004997,
-0.018917,
-0.015404,
0.002881,
-0.011003,
0.000499,
-0.006349,
0.034901,
0.038037,
0.015787,
0.03898,
0.038671,
0.049143,
0.039445,
0.027606,
0.038198,
0.037647,
0.037596,
0.055999,
0.039432,
0.027633,
0.052153,
0.02934,
-0.037764,
-0.026334,
... | {
"partial_charges": [
0.953317,
0.998082,
1.00319,
0.979668,
0.971004,
0.94984,
0.934233,
0.98904,
0.417786,
0.366386,
0.347718,
0.393113,
0.437316,
0.390632,
0.400931,
0.454362,
0.406639,
0.411977,
0.434146,
0.427152,
0.41323,
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Np",
"Ru"
] | 2 | {
"Np": 1,
"Ru": 2
} | {
"Np": 1,
"Ru": 2
} | NpRu2 | AB2 | Np-Ru | 49.318762 | 14.785633 | 16.439587 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.93830094,
0,
0
],
[
0,
2.93830094,
0
],
[
-1.46915047,
-1.46915047,
5.71241322
]
],
"pb... | -30.384482 | [
[
-0.0732916,
-0.08436472,
-0.54297294
],
[
0.03845898,
-0.13772312,
0.7059715
],
[
0.03483262,
0.22208784,
-0.16299856
]
] | [
-2.783028422,
-0.482521377,
-1.756581117,
-0.482521402,
6.412517232,
-0.881604635,
-1.756574839,
-0.881604513,
2.28438996
] | matpes-custom_67510f51969bff2ecc0019fa | null | PBE | null | null | [
0.5543542894,
0.7203072329,
0.277677602
] | null | null | [
0.035741,
-0.022093,
-0.013649
] | {
"partial_charges": [
0.424342,
-0.206062,
-0.218281
],
"bond_order_sums": [
6.206619,
4.739299,
4.576805
],
"spin_moments": [
0.000194,
0.000094,
0.000036
],
"dipoles": [
[
-0.019898,
0.099743,
-0.018039
],
[
-0.003647,
-0.034... | {
"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.