position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.404365,
0.024461,
0.275193
],
[
0.024461,
0.275193,
0.404365
],
[
0.275193,
0.404365,
0.024461
],
[
0.595635,
0.975539,
0.724807
],
[
0.975539,
0.724807,
0.595635
],
[
0.724807,
0.595635,
0.975539
],
[
0,
0,
... | [
39,
39,
39,
39,
39,
39,
46,
46,
46,
46,
46,
46,
46,
46
] | [
[
7.21042225025236,
0,
-3.249880596075368
],
[
-5.029519926812953,
5.166635107371695,
-3.249880596075368
],
[
0,
0,
7.90897604
]
] | {
"object": {
"material_id": "mp-1104019",
"formation_energy_per_atom": -0.9246870107142858,
"band_gap": 0,
"pretty_formula": "Y3Pd4",
"e_above_hull": 0,
"elements": "['Pd', 'Y']",
"spacegroup.number": 148
}
} |
[
[
0.360995,
0.944974,
0.390032
],
[
0.365288,
0.441003,
0.631249
],
[
0.364406,
0.439835,
0.130655
],
[
0.000552,
0.978031,
0.000441
],
[
0.085082,
0.834436,
0.705714
],
[
0.073337,
0.809246,
0.215872
],
[
0.206566,
... | [
29,
29,
29,
33,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.819161985170895,
0,
2.103422702715675
],
[
0.023309554442125624,
5.378045064138442,
0.015158267804085905
],
[
0,
0,
5.649431
]
] | {
"object": {
"material_id": "mp-1102432",
"formation_energy_per_atom": -1.0307644081818177,
"band_gap": 0.1141999999999998,
"pretty_formula": "Cu3AsO7",
"e_above_hull": 0.0507526861931832,
"elements": "['As', 'Cu', 'O']",
"spacegroup.number": 1
}
} |
[
[
0.247722,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.752278,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.247727,
0,
0
],
[
0,
0.5,
0
],
[
0.752273,
0,
0
],
[
0.263786,
0.735025,
0.... | [
3,
3,
3,
3,
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.926288,
0,
3.6288048150126847e-16
],
[
-2.914550340495507e-16,
4.759821921756919,
1.6221888158060607
],
[
0,
0,
5.14277908
]
] | {
"object": {
"material_id": "mp-1174024",
"formation_energy_per_atom": -1.7761986560165235,
"band_gap": 0.7245999999999997,
"pretty_formula": "Li4MnCo3O8",
"e_above_hull": 0.0778538660937488,
"elements": "['Co', 'Li', 'Mn', 'O']",
"spacegroup.number": 10
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
64,
64,
12,
48
] | [
[
4.618060980108934,
0,
2.6662387500000007
],
[
1.5393536600363116,
4.353949646624028,
2.6662387500000007
],
[
0,
0,
5.3324775
]
] | {
"object": {
"material_id": "mp-1184409",
"formation_energy_per_atom": -0.2192834275000006,
"band_gap": 0,
"pretty_formula": "Gd2MgCd",
"e_above_hull": 0.0063684374999999,
"elements": "['Cd', 'Gd', 'Mg']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.75
]
] | [
20,
20,
20,
20
] | [
[
3.88558224,
0,
2.3792329265199015e-16
],
[
-1.942791361969881,
3.3650127886322565,
2.3792329265199015e-16
],
[
0,
0,
12.820621
]
] | {
"object": {
"material_id": "mp-1183484",
"formation_energy_per_atom": 0.0063997075000001,
"band_gap": 0,
"pretty_formula": "Ca",
"e_above_hull": 0.0063997075000001,
"elements": "['Ca']",
"spacegroup.number": 194
}
} |
[
[
0.665241,
0.665241,
0.665241
],
[
0.334759,
0.334759,
0.334759
],
[
0.352572,
0.352572,
0.837787
],
[
0.837787,
0.352572,
0.352572
],
[
0.100472,
0.100472,
0.100472
],
[
0.899528,
0.899528,
0.899528
],
[
0,
0,
... | [
69,
69,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
[
6.720274581590249,
0,
0.8896062230594531
],
[
0.7796038764308101,
6.674901366149319,
0.8896062230594531
],
[
0,
0,
6.77889997
]
] | {
"object": {
"material_id": "mp-30714",
"formation_energy_per_atom": -0.2232591443859647,
"band_gap": 0,
"pretty_formula": "Tm2Zn17",
"e_above_hull": 0,
"elements": "['Tm', 'Zn']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0.106001
],
[
0,
0,
0.893999
],
[
0,
0,
0.606001
],
[
0,
0,
0.393999
],
[
0.3333333333333333,
0.6666666666666666,
0.505325
],
[
0.6666666666666666,
0.3333333333333333,
0.494675
],
[
0.6666666666666666,
0.... | [
57,
57,
57,
57,
44,
44,
44,
44,
53,
53
] | [
[
4.35010127,
0,
2.6636687981361677e-16
],
[
-2.175049906470486,
3.7672986294715662,
2.6636687981361677e-16
],
[
0,
0,
17.774152
]
] | {
"object": {
"material_id": "mp-1205711",
"formation_energy_per_atom": -0.6903757630000001,
"band_gap": 0,
"pretty_formula": "La2Ru2I",
"e_above_hull": 0,
"elements": "['I', 'La', 'Ru']",
"spacegroup.number": 194
}
} |
[
[
0.125267,
0.875267,
0.25
],
[
0.874733,
0.124733,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.721703,
0.255696,
0.466007
],
[
0.28969,
0.255696,
0.033993
... | [
3,
3,
25,
25,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.255112858913884,
0,
-2.843633088966431
],
[
-1.7270401200202752,
4.822051937208026,
-3.0769478128976275
],
[
0,
0,
5.97515358
]
] | {
"object": {
"material_id": "mp-1222353",
"formation_energy_per_atom": -1.771844245180623,
"band_gap": 0.0434999999999998,
"pretty_formula": "LiMnRhO4",
"e_above_hull": 0,
"elements": "['Li', 'Mn', 'O', 'Rh']",
"spacegroup.number": 74
}
} |
[
[
0.844549,
0.25,
0.465698
],
[
0.155451,
0.75,
0.534302
],
[
0.344549,
0.75,
0.034302
],
[
0.655451,
0.25,
0.965698
],
[
0.652925,
0.75,
0.381909
],
[
0.347075,
0.25,
0.618091
],
[
0.847075,
0.75,
0.881909
... | [
58,
58,
58,
58,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] | [
[
5.759232,
0,
3.526512517173505e-16
],
[
-4.343424186365939e-16,
7.09335,
4.343424186365939e-16
],
[
0,
0,
7.651341
]
] | {
"object": {
"material_id": "mp-639863",
"formation_energy_per_atom": -0.8073279281249999,
"band_gap": 0,
"pretty_formula": "CeGaPd2",
"e_above_hull": 0,
"elements": "['Ce', 'Ga', 'Pd']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.579978,
0
],
[
0.5,
0.420958,
0.420078
],
[
0.5,
0.000881,
0.579922
],
[
0,
0.236951,
0
],
[
0,
0.762204,
0.761175
],
[
0,
0.001029,
0.238825
],
[
0,
0.331828,
0.66565
],
[
0,
0.666178,
... | [
92,
92,
92,
31,
31,
31,
27,
27,
27
] | [
[
3.963415,
0,
2.4268917467213033e-16
],
[
-3.509588676442418e-16,
5.7315932706245265,
-3.319111660365651
],
[
0,
0,
6.60834318
]
] | {
"object": {
"material_id": "mp-1078586",
"formation_energy_per_atom": -0.3216713252777765,
"band_gap": 0,
"pretty_formula": "UGaCo",
"e_above_hull": 0,
"elements": "['Co', 'Ga', 'U']",
"spacegroup.number": 189
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.799161,
0.299161,
0.813468
],
[
0.200839,
0.700839,
0.186532
],
[
0.485693,
0.985693,
0.186532
],
[
0.299161,
0.485693,
0.5
],
[
0.014307,
0.200839,
0.5
],
[
0.514307... | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
46,
46,
46,
46
] | [
[
6.930691445597903,
0,
-5.31344984344126
],
[
-1.6872897363551829,
6.7221676012782074,
-5.31344984344126
],
[
0,
0,
8.73311131
]
] | {
"object": {
"material_id": "mp-1212203",
"formation_energy_per_atom": -0.7777375249999992,
"band_gap": 0,
"pretty_formula": "Ho5SbPd2",
"e_above_hull": 0.0185626985416664,
"elements": "['Ho', 'Pd', 'Sb']",
"spacegroup.number": 140
}
} |
[
[
0.5,
0,
0.756812
],
[
0,
0.5,
0.243188
],
[
0,
0.5,
0.87991
],
[
0.5,
0,
0.359109
],
[
0.5,
0,
0.12009
],
[
0,
0.5,
0.640891
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | [
57,
57,
31,
31,
31,
31,
31,
31,
31,
27
] | [
[
4.290217,
0,
2.6270002583487803e-16
],
[
-2.6270002583487803e-16,
4.290217,
2.6270002583487803e-16
],
[
0,
0,
10.670227
]
] | {
"object": {
"material_id": "mp-1223437",
"formation_energy_per_atom": -0.4760772037500004,
"band_gap": 0,
"pretty_formula": "La2Ga7Co",
"e_above_hull": 0.0534268120000014,
"elements": "['Co', 'Ga', 'La']",
"spacegroup.number": 115
}
} |
[
[
0.405783,
0.094217,
0.405783
],
[
0.094217,
0.405783,
0.094217
],
[
0.844217,
0.155783,
0.844217
],
[
0.155783,
0.844217,
0.155783
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.480098,
0.363575,
0.302419
... | [
47,
47,
47,
47,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.574573183139077,
0,
4.527635845246667
],
[
4.51152185912074,
4.782382560898781,
1.497876852927682
],
[
0,
0,
6.0255127
]
] | {
"object": {
"material_id": "mp-755127",
"formation_energy_per_atom": -1.074027089047619,
"band_gap": 0,
"pretty_formula": "Ag2GeO4",
"e_above_hull": 0.0705049288095276,
"elements": "['Ag', 'Ge', 'O']",
"spacegroup.number": 70
}
} |
[
[
0.175537,
0.425537,
0.25
],
[
0.824463,
0.074463,
0.25
],
[
0.824463,
0.574463,
0.75
],
[
0.175537,
0.925537,
0.75
],
[
0.594696,
0.948404,
0.646292
],
[
0.405304,
0.051596,
0.353708
],
[
0.697889,
0.551596,
... | [
55,
55,
55,
55,
46,
46,
46,
46,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
[
9.0044802115536,
0,
-4.212550643506997
],
[
-2.719799020632628,
7.702279845961839,
-5.666023761530431
],
[
0,
0,
9.94113911
]
] | {
"object": {
"material_id": "mp-29882",
"formation_energy_per_atom": -1.4832804910862063,
"band_gap": 1.6597,
"pretty_formula": "CsPdCl3",
"e_above_hull": 0.0097183220000007,
"elements": "['Cl', 'Cs', 'Pd']",
"spacegroup.number": 72
}
} |
[
[
0,
0,
0
],
[
0.387959,
0.387959,
0
],
[
0.612041,
0.612041,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
62,
15,
15,
46,
46
] | [
[
3.8644858619473625,
0,
-4.298351012765053
],
[
-0.568177119556026,
3.8224894686583597,
-4.298351012765053
],
[
0,
0,
5.78014467
]
] | {
"object": {
"material_id": "mp-1206125",
"formation_energy_per_atom": -0.9578654943333332,
"band_gap": 0,
"pretty_formula": "Sm(PPd)2",
"e_above_hull": 0,
"elements": "['P', 'Pd', 'Sm']",
"spacegroup.number": 139
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
70,
70,
30,
47
] | [
[
4.460900492200339,
0,
2.5755021000000005
],
[
1.4869668307334465,
4.2057773176443565,
2.5755021000000005
],
[
0,
0,
5.1510042
]
] | {
"object": {
"material_id": "mp-1187928",
"formation_energy_per_atom": -0.3680405991666666,
"band_gap": 0,
"pretty_formula": "Yb2ZnAg",
"e_above_hull": 0.0027939825,
"elements": "['Ag', 'Yb', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.763461,
0.720585,
0.73929
],
[
0.369517,
0.321353,
0.971102
],
[
0.154253,
0.119195,
0.506593
],
[
0.755153,
0.714465,
0.238191
],
[
0.543361,
0.510981,
0.492555
],
[
0.976755,
0.92592,
0.989771
]
] | [
47,
47,
47,
47,
16,
16
] | [
[
4.241352143529559,
0,
0.029824108137790652
],
[
1.5704153065948305,
3.9632657319992153,
0.06335966339291281
],
[
0,
0,
7.67964881
]
] | {
"object": {
"material_id": "mp-32884",
"formation_energy_per_atom": -0.2169245338194443,
"band_gap": 1.3054,
"pretty_formula": "Ag2S",
"e_above_hull": 0.0057561516666666,
"elements": "['Ag', 'S']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.306074,
0.137545,
0.83147
],
[
0.693... | [
39,
29,
29,
29,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.939089981670604,
0,
-2.09978539953451
],
[
-2.9695449898478494,
5.143402800058506,
-2.09978539953451
],
[
0,
0,
6.2993562
]
] | {
"object": {
"material_id": "mvc-2250",
"formation_energy_per_atom": -1.305266932833333,
"band_gap": 0,
"pretty_formula": "YCu3(NiO3)4",
"e_above_hull": 0.0129054955666694,
"elements": "['Cu', 'Ni', 'O', 'Y']",
"spacegroup.number": 204
}
} |
[
[
0.75,
0.575805,
0.109021
],
[
0.75,
0.075805,
0.390979
],
[
0.25,
0.593707,
0.36696
],
[
0.25,
0.093707,
0.13304
],
[
0.75,
0.400856,
0.621887
],
[
0.75,
0.900856,
0.878113
],
[
0.25,
0.431492,
0.872516
]... | [
11,
11,
81,
81,
81,
81,
81,
81,
16,
16,
16,
16
] | [
[
4.293416,
0,
2.6289590809040163e-16
],
[
-4.475170464371412e-16,
7.308508,
4.475170464371412e-16
],
[
0,
0,
12.37711
]
] | {
"object": {
"material_id": "mp-1220988",
"formation_energy_per_atom": -0.655458495466954,
"band_gap": 0.6507000000000001,
"pretty_formula": "NaTl3S2",
"e_above_hull": 0.0358769113888888,
"elements": "['Na', 'S', 'Tl']",
"spacegroup.number": 26
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.278044
],
[
0.5,
0.5,
0.721956
],
[
0,
0,
0.5
],
[
0.5,
0,
0.84795
],
[
0,
0.5,
0.84795
],
[
0.5,
0,
0.15205
],
[
0,
0.5,
0.15205
]
] | [
68,
83,
83,
17,
8,
8,
8,
8
] | [
[
3.879912,
0,
2.3757609058867026e-16
],
[
-2.3757609058867026e-16,
3.879912,
2.3757609058867026e-16
],
[
0,
0,
8.999932
]
] | {
"object": {
"material_id": "mp-549709",
"formation_energy_per_atom": -2.47558503125,
"band_gap": 1.4576000000000002,
"pretty_formula": "ErBi2ClO4",
"e_above_hull": 0,
"elements": "['Er', 'Bi', 'Cl', 'O']",
"spacegroup.number": 123
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.624191,
0.624191,
0
],
[
0.375809,
0.375809,
0
]
] | [
92,
26,
26,
15,
15
] | [
[
3.5568244527291175,
0,
-4.047197234425044
],
[
-0.5054556925731977,
3.5207264492398633,
-4.047197234425044
],
[
0,
0,
5.38802428
]
] | {
"object": {
"material_id": "mp-570631",
"formation_energy_per_atom": -0.7932439153333334,
"band_gap": 0,
"pretty_formula": "U(FeP)2",
"e_above_hull": 0,
"elements": "['Fe', 'P', 'U']",
"spacegroup.number": 139
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.747678,
0.252322,
0.252322
],
[
0.252322,
0.252322,
0.747678
],
[
0.252322,
0.747678,
0.747678
],
[
0.252322,
0.7476... | [
11,
11,
3,
77,
9,
9,
9,
9,
9,
9
] | [
[
4.904875404275439,
0,
2.8318311350000003
],
[
1.6349584680918132,
4.624360878984363,
2.8318311350000003
],
[
0,
0,
5.66366227
]
] | {
"object": {
"material_id": "mp-1114337",
"formation_energy_per_atom": -2.4627341681436783,
"band_gap": 2.2704,
"pretty_formula": "Na2LiIrF6",
"e_above_hull": 0.0314378062000004,
"elements": "['F', 'Ir', 'Li', 'Na']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.739365,
0.739365,
0.240397
],
[
0.739365,
0.260635,
0.759603
],
[
0.260635,
0.260635,
0.240397
],
[
0.260635,
0.739365,
0.759603
]
] | [
47,
47,
80,
53,
53,
53,
53
] | [
[
6.56639,
0,
4.0207542477265946e-16
],
[
-4.0207542477265946e-16,
6.56639,
4.0207542477265946e-16
],
[
0,
0,
6.500072
]
] | {
"object": {
"material_id": "mp-570256",
"formation_energy_per_atom": -0.5145419697619048,
"band_gap": 1.5935,
"pretty_formula": "Ag2HgI4",
"e_above_hull": 0.0016427228571429,
"elements": "['Ag', 'Hg', 'I']",
"spacegroup.number": 111
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.696544,
0.696544,
0.696544
],
[
0.303456,
0.303456,
0.303456
],
[
0.913517,
0.913517,
0.913517
],
[
0.086483,
0.086483,
0.086483
],
[
0.765299,
0.765299,
0.765299
],
[
0.234701,
0.234701,
... | [
19,
30,
30,
30,
30,
15,
15,
15
] | [
[
3.994037027672163,
0,
10.996967388992474
],
[
1.9351780708057156,
3.4939115061330552,
10.996967388992474
],
[
0,
0,
11.6998126
]
] | {
"object": {
"material_id": "mp-1087504",
"formation_energy_per_atom": -0.2960676203750001,
"band_gap": 0.5176000000000003,
"pretty_formula": "KZn4P3",
"e_above_hull": 0,
"elements": "['K', 'P', 'Zn']",
"spacegroup.number": 166
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
12,
73,
44,
44
] | [
[
3.8392395886663753,
0,
2.2165860100000003
],
[
1.2797465295554586,
3.6196697969944602,
2.2165860100000003
],
[
0,
0,
4.43317202
]
] | {
"object": {
"material_id": "mp-864903",
"formation_energy_per_atom": -0.3587628200000008,
"band_gap": 0,
"pretty_formula": "MgTaRu2",
"e_above_hull": 0,
"elements": "['Mg', 'Ta', 'Ru']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.58236,
0.146253,
0
],
[
0.41764,
0.853747,
0
],
[
0.646253,
0.91764,
0.5
],
[
0.08236,
0.353747,
0.5
],
[
0.353747,
0.08236,
0.5
],
[
0.91764,
0.646253,
0.5... | [
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32
] | [
[
7.219696,
0,
4.420788798608475e-16
],
[
-4.420788798608475e-16,
7.219696,
4.420788798608475e-16
],
[
0,
0,
3.704802
]
] | {
"object": {
"material_id": "mp-1212824",
"formation_energy_per_atom": -0.3919059399999999,
"band_gap": 0,
"pretty_formula": "Er(Co2Ge)2",
"e_above_hull": 0.0394036542857172,
"elements": "['Co', 'Er', 'Ge']",
"spacegroup.number": 136
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | [
58,
26,
26,
26,
26,
26
] | [
[
5.00220199,
0,
3.06296532787101e-16
],
[
-2.50110098895134,
4.332034001693268,
3.06296532787101e-16
],
[
0,
0,
4.046026
]
] | {
"object": {
"material_id": "mp-11317",
"formation_energy_per_atom": -0.008342445833333,
"band_gap": 0,
"pretty_formula": "CeFe5",
"e_above_hull": 0.0324775308333329,
"elements": "['Ce', 'Fe']",
"spacegroup.number": 191
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
92,
31,
43,
43
] | [
[
3.965352797381423,
0,
2.2893975050000006
],
[
1.3217842657938077,
3.7385704704339333,
2.2893975050000006
],
[
0,
0,
4.57879501
]
] | {
"object": {
"material_id": "mp-865421",
"formation_energy_per_atom": -0.1460182868749999,
"band_gap": 0,
"pretty_formula": "UGaTc2",
"e_above_hull": 0,
"elements": "['U', 'Ga', 'Tc']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.374669,
0.374669,
0.374669
],
[
0.875993,
0.374669,
0.374669
],
[
0.374669,
0.875993,
0.374669
],
[
0.374669,
0.374669,
0.875993
]
] | [
68,
49,
27,
27,
27,
27
] | [
[
4.303634678282136,
0,
2.4847046400000004
],
[
1.434544892760712,
4.057505686350512,
2.4847046400000004
],
[
0,
0,
4.96940928
]
] | {
"object": {
"material_id": "mp-1025066",
"formation_energy_per_atom": -0.1576614316666666,
"band_gap": 0,
"pretty_formula": "ErInCo4",
"e_above_hull": 0.0307176061872151,
"elements": "['Co', 'Er', 'In']",
"spacegroup.number": 216
}
} |
[
[
0.892015,
0.107985,
0.75
],
[
0.107985,
0.892015,
0.25
],
[
0.685564,
0.314436,
0.75
],
[
0.314436,
0.685564,
0.25
],
[
0.546087,
0.453913,
0.75
],
[
0.453913,
0.546087,
0.25
],
[
0.251394,
0.748606,
0.75
... | [
57,
57,
27,
27,
32,
32,
32,
32
] | [
[
8.56354874,
0,
5.243661276891675e-16
],
[
-7.458451317170222,
4.207834475327822,
5.243661276891675e-16
],
[
0,
0,
4.316398
]
] | {
"object": {
"material_id": "mp-1095134",
"formation_energy_per_atom": -0.6774011637499999,
"band_gap": 0,
"pretty_formula": "LaCoGe2",
"e_above_hull": 0,
"elements": "['Co', 'Ge', 'La']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
70,
58,
47,
47
] | [
[
4.540104742099079,
0,
2.6212306950000004
],
[
1.5133682473663599,
4.280451800580614,
2.6212306950000004
],
[
0,
0,
5.24246139
]
] | {
"object": {
"material_id": "mp-1187657",
"formation_energy_per_atom": -0.2616038895833328,
"band_gap": 0,
"pretty_formula": "YbCeAg2",
"e_above_hull": 0.0153626700000004,
"elements": "['Ag', 'Ce', 'Yb']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
68,
68,
47,
76
] | [
[
4.24953157715456,
0,
2.4534682000000005
],
[
1.4165105257181867,
4.006496793429805,
2.4534682000000005
],
[
0,
0,
4.9069364
]
] | {
"object": {
"material_id": "mp-1184131",
"formation_energy_per_atom": -0.3219052304166663,
"band_gap": 0,
"pretty_formula": "Er2AgOs",
"e_above_hull": 0.0140564222500003,
"elements": "['Ag', 'Er', 'Os']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
60,
12,
47,
47
] | [
[
4.385734224310808,
0,
2.5321048350000006
],
[
1.4619114081036029,
4.134909880656127,
2.5321048350000006
],
[
0,
0,
5.06420967
]
] | {
"object": {
"material_id": "mp-866074",
"formation_energy_per_atom": -0.2950109508333329,
"band_gap": 0,
"pretty_formula": "NdMgAg2",
"e_above_hull": 0,
"elements": "['Ag', 'Mg', 'Nd']",
"spacegroup.number": 225
}
} |
[
[
0.966873,
0.246769,
0.446385
],
[
0.033127,
0.753231,
0.553615
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.764471,
0.705725,
0.939243
],
[
0.130432,
0.965377,
0.354618
],
[
0.266776,
0.463088,
0.647283
],
[
... | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.896431283630305,
0,
-2.4609602135001056
],
[
-0.20226072627146394,
5.560963940499631,
-0.015137734277304922
],
[
0,
0,
6.03658933
]
] | {
"object": {
"material_id": "mp-752465",
"formation_energy_per_atom": -3.200468371388889,
"band_gap": 2.0645,
"pretty_formula": "LiVF4",
"e_above_hull": 0.0203227508333307,
"elements": "['F', 'Li', 'V']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0.614803,
0.614803,
0
],
[
0.385197,
0.385197,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
63,
14,
14,
79,
79
] | [
[
4.081902618052866,
0,
-4.3511160015525
],
[
-0.6389462893747804,
4.03158487726118,
-4.3511160015525
],
[
0,
0,
5.96608242
]
] | {
"object": {
"material_id": "mp-21229",
"formation_energy_per_atom": -0.5534144130000002,
"band_gap": 0,
"pretty_formula": "Eu(SiAu)2",
"e_above_hull": 0,
"elements": "['Au', 'Eu', 'Si']",
"spacegroup.number": 139
}
} |
[
[
0.712166,
0.712166,
0
],
[
0.287834,
0.287834,
0
],
[
0.575383,
0.575383,
0
],
[
0.424617,
0.424617,
0
],
[
0.853976,
0.853976,
0
],
[
0.146024,
0.146024,
0
],
[
0,
0,
0
],
[
0.369233,
0.869233,... | [
11,
11,
62,
62,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.8034962382880226,
0,
-14.099187804686586
],
[
-0.06679018764101494,
3.802909768257198,
-14.099187804686586
],
[
0,
0,
14.60320788
]
] | {
"object": {
"material_id": "mp-15155",
"formation_energy_per_atom": -3.3553108478296148,
"band_gap": 2.019,
"pretty_formula": "Na2Sm2Ti3O10",
"e_above_hull": 0.0518198940882363,
"elements": "['Na', 'O', 'Sm', 'Ti']",
"spacegroup.number": 139
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.255011
],
[
0.6666666666666666,
0.3333333333333333,
0.744989
],
[
0,
0,
0
]
] | [
83,
83,
78
] | [
[
4.15989857,
0,
2.547203234264076e-16
],
[
-2.0799498521491144,
3.6025775113428056,
2.547203234264076e-16
],
[
0,
0,
5.607635
]
] | {
"object": {
"material_id": "mp-569581",
"formation_energy_per_atom": -0.2104985866666666,
"band_gap": 0,
"pretty_formula": "Bi2Pt",
"e_above_hull": 0.0368307799999998,
"elements": "['Bi', 'Pt']",
"spacegroup.number": 164
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.125,
0.125
]
] | [
40,
40,
74,
74,
74,
74
] | [
[
4.695740419079231,
0,
2.7110869950000005
],
[
1.5652468063597438,
4.427186524030246,
2.7110869950000005
],
[
0,
0,
5.42217399
]
] | {
"object": {
"material_id": "mp-675",
"formation_energy_per_atom": -0.1452610433333324,
"band_gap": 0,
"pretty_formula": "ZrW2",
"e_above_hull": 0,
"elements": "['Zr', 'W']",
"spacegroup.number": 227
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.681745,
0.865826,
0.224433
],
[
0.865826,
0.224433,
0.681745
],
[
0.775567,
0.318255,
0.134174
],
[
0.134174,
0.775567,
0.318255
],
[
0.318255,
0.134174,
0.775567
],
[
... | [
20,
22,
9,
9,
9,
9,
9,
9
] | [
[
4.916098252977196,
0,
3.071702678131226
],
[
1.7027364849361417,
4.611801220325173,
3.071702678131226
],
[
0,
0,
5.79684298
]
] | {
"object": {
"material_id": "mvc-14834",
"formation_energy_per_atom": -3.964886146041666,
"band_gap": 4.7129,
"pretty_formula": "CaTiF6",
"e_above_hull": 0.0085184749999998,
"elements": "['Ca', 'F', 'Ti']",
"spacegroup.number": 148
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.956063,
0.543937
],
[
0.956063,
0.543937,
0.75
],
[
0.043937,
0.456063,
0.25
],
[
0.25,
0.043937,
0.456063... | [
37,
37,
7,
7,
8,
8,
8,
8,
8,
8
] | [
[
5.4830790636557545,
0,
3.960748970336324
],
[
2.0249520189071024,
5.09546124893754,
3.960748970336324
],
[
0,
0,
6.76399903
]
] | {
"object": {
"material_id": "mp-38220",
"formation_energy_per_atom": -1.3983153205,
"band_gap": 3.0358,
"pretty_formula": "RbNO3",
"e_above_hull": 0.0231345850000002,
"elements": "['N', 'O', 'Rb']",
"spacegroup.number": 167
}
} |
[
[
0.323263,
0.323263,
0.561584
],
[
0.874869,
0.874869,
0.230118
],
[
0.677621,
0.677621,
0.435081
],
[
0.130211,
0.130211,
0.76699
],
[
0.251621,
0.251621,
0.040209
],
[
0.000213,
0.000213,
0.502302
],
[
0.451374,
... | [
23,
23,
23,
23,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
9.146070720293215,
0,
2.4302981218784394
],
[
8.429618651258536,
3.548540406273974,
2.4302981218784394
],
[
0,
0,
8.14726611
]
] | {
"object": {
"material_id": "mp-559736",
"formation_energy_per_atom": -1.742928334333334,
"band_gap": 1.6427,
"pretty_formula": "VAgO3",
"e_above_hull": 0.0024027044999996,
"elements": "['Ag', 'O', 'V']",
"spacegroup.number": 8
}
} |
[
[
0.327127,
0.328479,
0.993512
],
[
0.672877,
0.671519,
0.493513
],
[
0.326892,
0.988398,
0.517503
],
[
0.004304,
0.673421,
0.006053
],
[
0.995692,
0.326578,
0.506052
],
[
0.673108,
0.011602,
0.017503
],
[
0.043245,
... | [
11,
11,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8
] | [
[
5.996833559925357,
0,
-0.000029920437846578928
],
[
-2.915837825642358,
5.114525028823438,
0.000019007255260351013
],
[
0,
0,
5.175985
]
] | {
"object": {
"material_id": "mp-1282563",
"formation_energy_per_atom": -1.405971088591955,
"band_gap": 0.9107999999999998,
"pretty_formula": "NaCo2O3",
"e_above_hull": 0.0678538262499994,
"elements": "['Co', 'Na', 'O']",
"spacegroup.number": 4
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
59,
34
] | [
[
3.6954545426898315,
0,
2.1335716750000002
],
[
1.2318181808966107,
3.4841079556034824,
2.1335716750000002
],
[
0,
0,
4.26714335
]
] | {
"object": {
"material_id": "mp-1674",
"formation_energy_per_atom": -2.072376148671875,
"band_gap": 0,
"pretty_formula": "PrSe",
"e_above_hull": 0,
"elements": "['Pr', 'Se']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.758966,
0.758966,
0.241034
],
[
0.758966,
0.241034,
0.758966
],
[
0.241034,
0.758966,
0.241034
],
[
0.758966,
0.2410... | [
38,
38,
30,
74,
8,
8,
8,
8,
8,
8
] | [
[
4.942489771426392,
0,
2.8535478000000003
],
[
1.6474965904754642,
4.659824044427668,
2.8535478000000003
],
[
0,
0,
5.7070956
]
] | {
"object": {
"material_id": "mp-19282",
"formation_energy_per_atom": -2.6644351123333343,
"band_gap": 3.4564,
"pretty_formula": "Sr2ZnWO6",
"e_above_hull": 0.0195152707499994,
"elements": "['Sr', 'Zn', 'W', 'O']",
"spacegroup.number": 225
}
} |
[
[
0.405679,
0,
0.5
],
[
0,
0.405679,
0.5
],
[
0.594321,
0.594321,
0.5
],
[
0.742367,
0,
0
],
[
0,
0.742367,
0
],
[
0.257633,
0.257633,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.666666666... | [
40,
40,
40,
31,
31,
31,
28,
28,
28
] | [
[
6.85806208,
0,
4.1993518873129197e-16
],
[
-3.4290311156714885,
5.939255938321792,
4.1993518873129197e-16
],
[
0,
0,
3.504141
]
] | {
"object": {
"material_id": "mp-1078832",
"formation_energy_per_atom": -0.6468923769444446,
"band_gap": 0,
"pretty_formula": "ZrGaNi",
"e_above_hull": 0,
"elements": "['Ga', 'Ni', 'Zr']",
"spacegroup.number": 189
}
} |
[
[
0.995827,
0.004173,
0.497802
],
[
0.004173,
0.995827,
0.997802
],
[
0.466171,
0.533829,
0.248783
],
[
0.533829,
0.466171,
0.748783
],
[
0.74813,
0.25187,
0.223374
],
[
0.25187,
0.74813,
0.723374
],
[
0.074684,
... | [
65,
65,
29,
29,
82,
82,
16,
16,
16,
16,
16,
16
] | [
[
6.8266999,
0,
4.1801480906372785e-16
],
[
-5.676294974000671,
3.7925594119004566,
4.1801480906372785e-16
],
[
0,
0,
10.262697
]
] | {
"object": {
"material_id": "mp-1217605",
"formation_energy_per_atom": -1.350240770729166,
"band_gap": 1.6550000000000002,
"pretty_formula": "TbCuPbS3",
"e_above_hull": 0,
"elements": "['Cu', 'Pb', 'S', 'Tb']",
"spacegroup.number": 36
}
} |
[
[
0.324903,
0.824903,
0.5
],
[
0.824903,
0.675097,
0.5
],
[
0.175097,
0.324903,
0.5
],
[
0.675097,
0.175097,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.373392,
0.126608,
0
],
[
0.873392,
0.373392,
... | [
60,
60,
60,
60,
49,
49,
46,
46,
46,
46
] | [
[
7.877109,
0,
4.823338161692405e-16
],
[
-4.823338161692405e-16,
7.877109,
4.823338161692405e-16
],
[
0,
0,
3.888375
]
] | {
"object": {
"material_id": "mp-21450",
"formation_energy_per_atom": -0.8071238259999994,
"band_gap": 0,
"pretty_formula": "Nd2InPd2",
"e_above_hull": 0,
"elements": "['In', 'Nd', 'Pd']",
"spacegroup.number": 127
}
} |
[
[
0.166621,
0.833379,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.833379,
0.166621,
0.5
],
[
0,
0,
0
],
[
0.000161,
0.67247,
0.9... | [
25,
25,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.029899321168381,
0,
0.00029806762959301445
],
[
-2.520068413405156,
4.353061264541054,
0.00029806762959301445
],
[
0,
0,
9.71011407
]
] | {
"object": {
"material_id": "mp-755683",
"formation_energy_per_atom": -1.5978888427586198,
"band_gap": 1.0845,
"pretty_formula": "Mn5NiO12",
"e_above_hull": 0.0557956563888888,
"elements": "['Mn', 'Ni', 'O']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.528469,
0.971531,
0.25
],
[
0.971531,
0.25,
0.528469
],
[
0.75,
0.471531,
0.028469
],
[
0.471531,
0.028469,
0.75... | [
28,
28,
6,
6,
8,
8,
8,
8,
8,
8
] | [
[
4.240418110639684,
0,
3.7236913974519776
],
[
1.6857052023400312,
3.890956659209247,
3.7236913974519776
],
[
0,
0,
5.64331665
]
] | {
"object": {
"material_id": "mp-19147",
"formation_energy_per_atom": -1.6550596940000006,
"band_gap": 3.3914000000000004,
"pretty_formula": "NiCO3",
"e_above_hull": 0,
"elements": "['Ni', 'C', 'O']",
"spacegroup.number": 167
}
} |
[
[
0.768683,
0.768683,
0.25
],
[
0.768683,
0,
0.75
],
[
0,
0.231317,
0.25
],
[
0,
0.768683,
0.75
],
[
0.231317,
0.231317,
0.75
],
[
0.231317,
0,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
... | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
7,
7
] | [
[
6.84816984,
0,
4.1932946372867206e-16
],
[
-3.4240847564541173,
5.9306891452936705,
4.1932946372867206e-16
],
[
0,
0,
5.127488
]
] | {
"object": {
"material_id": "mp-8045",
"formation_energy_per_atom": -0.8855355611111122,
"band_gap": 0,
"pretty_formula": "V5P3N",
"e_above_hull": 0.0667825822222294,
"elements": "['V', 'P', 'N']",
"spacegroup.number": 193
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | [
70,
28,
1,
1,
1
] | [
[
3.470453,
0,
2.1250395790206646e-16
],
[
-2.1250395790206646e-16,
3.470453,
2.1250395790206646e-16
],
[
0,
0,
3.470453
]
] | {
"object": {
"material_id": "mp-1018647",
"formation_energy_per_atom": -0.6689595129999993,
"band_gap": 0,
"pretty_formula": "YbNiH3",
"e_above_hull": 0,
"elements": "['Yb', 'Ni', 'H']",
"spacegroup.number": 221
}
} |
[
[
0.420919,
0.420919,
0.5
],
[
0.579081,
0,
0.5
],
[
0,
0.579081,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0,
0,
0.5
],
[
0.749062,
0.749062,
0
... | [
71,
71,
71,
14,
14,
14,
47,
47,
47
] | [
[
6.96552646,
0,
4.265154841807597e-16
],
[
-3.4827636921962926,
6.032322598243515,
4.265154841807597e-16
],
[
0,
0,
4.122484
]
] | {
"object": {
"material_id": "mp-1079794",
"formation_energy_per_atom": -0.5493624577777775,
"band_gap": 0,
"pretty_formula": "LuSiAg",
"e_above_hull": 0,
"elements": "['Ag', 'Lu', 'Si']",
"spacegroup.number": 189
}
} |
[
[
0.949244,
0.949244,
0.949244
],
[
0.282535,
0.282535,
0.282535
],
[
0.717465,
0.717465,
0.717465
],
[
0.050756,
0.050756,
0.050756
]
] | [
6,
6,
6,
6
] | [
[
2.456132670118971,
0,
11.684425472997901
],
[
1.2147913232519996,
2.1346825839401515,
11.684425472997901
],
[
0,
0,
11.93978189
]
] | {
"object": {
"material_id": "mp-569304",
"formation_energy_per_atom": 0,
"band_gap": 2.6904,
"pretty_formula": "C",
"e_above_hull": 0,
"elements": "['C']",
"spacegroup.number": 166
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.764155,
0.235845,
0.235845
],
[
0.235845,
0.235845,
0.764155
],
[
0.235845,
0.764155,
0.764155
],
[
0.235845,
0.7641... | [
37,
37,
11,
33,
9,
9,
9,
9,
9,
9
] | [
[
5.39709669551842,
0,
3.116015230000001
],
[
1.7990322318394736,
5.088431562827443,
3.116015230000001
],
[
0,
0,
6.23203046
]
] | {
"object": {
"material_id": "mp-989523",
"formation_energy_per_atom": -2.8027158041551723,
"band_gap": 4.573200000000001,
"pretty_formula": "Rb2NaAsF6",
"e_above_hull": 0,
"elements": "['Rb', 'Na', 'As', 'F']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
62,
50,
50,
50
] | [
[
4.757429,
0,
2.9130850985103966e-16
],
[
-2.9130850985103966e-16,
4.757429,
2.9130850985103966e-16
],
[
0,
0,
4.757429
]
] | {
"object": {
"material_id": "mp-2484",
"formation_energy_per_atom": -0.4611039275000008,
"band_gap": 0,
"pretty_formula": "SmSn3",
"e_above_hull": 0,
"elements": "['Sm', 'Sn']",
"spacegroup.number": 221
}
} |
[
[
0.25,
0.061857,
0.181093
],
[
0.25,
0.561857,
0.318907
],
[
0.75,
0.938143,
0.818907
],
[
0.75,
0.438143,
0.681093
],
[
0.25,
0.321434,
0.944349
],
[
0.25,
0.821434,
0.555651
],
[
0.75,
0.678566,
0.055651
... | [
20,
20,
20,
20,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
3.843456,
0,
2.3534380440318447e-16
],
[
-5.086514146505771e-16,
8.306908,
5.086514146505771e-16
],
[
0,
0,
13.790834
]
] | {
"object": {
"material_id": "mp-866811",
"formation_energy_per_atom": -1.3143877423750006,
"band_gap": 0.7673999999999994,
"pretty_formula": "CaSnS3",
"e_above_hull": 0.0738377317499976,
"elements": "['Ca', 'S', 'Sn']",
"spacegroup.number": 62
}
} |
[
[
0.642227,
0.357773,
0.5
],
[
0.357773,
0.642227,
0.5
],
[
0.790578,
0.209422,
0
],
[
0.209422,
0.790578,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.927912,
0.072088,
0
],
[
0.072088,
0.927912,
... | [
59,
59,
31,
31,
31,
31,
28,
28
] | [
[
9.01288026,
0,
5.518797480753682e-16
],
[
-8.025359938709702,
4.101903026066202,
5.518797480753682e-16
],
[
0,
0,
4.221268
]
] | {
"object": {
"material_id": "mp-1025536",
"formation_energy_per_atom": -0.6158863662499998,
"band_gap": 0,
"pretty_formula": "PrGa2Ni",
"e_above_hull": 0,
"elements": "['Ga', 'Ni', 'Pr']",
"spacegroup.number": 65
}
} |
[
[
0.477917,
0.477917,
0.5
],
[
0.477917,
0.477917,
0
],
[
0.852786,
0.281162,
0.873957
],
[
0.281162,
0.852786,
0.373957
],
[
0.281162,
0.852786,
0.126043
],
[
0.852786,
0.281162,
0.626043
],
[
0.90514,
0.208787,... | [
63,
63,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.09129027,
0,
3.729839565916458e-16
],
[
-2.677241613061297,
5.4713978560044065,
3.729839565916458e-16
],
[
0,
0,
10.506523
]
] | {
"object": {
"material_id": "mp-555984",
"formation_energy_per_atom": -1.0076064571874994,
"band_gap": 0,
"pretty_formula": "EuCu2SnS4",
"e_above_hull": 0.0332140031250007,
"elements": "['Cu', 'Eu', 'S', 'Sn']",
"spacegroup.number": 40
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | [
41,
45,
45,
45
] | [
[
3.910683,
0,
2.3946027092149845e-16
],
[
-2.3946027092149845e-16,
3.910683,
2.3946027092149845e-16
],
[
0,
0,
3.910683
]
] | {
"object": {
"material_id": "mp-2449",
"formation_energy_per_atom": -0.4999517000000004,
"band_gap": 0,
"pretty_formula": "NbRh3",
"e_above_hull": 0.0084126687499992,
"elements": "['Nb', 'Rh']",
"spacegroup.number": 221
}
} |
[
[
0.274159,
0.710178,
0.62882
],
[
0.774159,
0.789822,
0.37118
],
[
0.725841,
0.210178,
0.87118
],
[
0.225841,
0.289822,
0.12882
],
[
0.501771,
0.705213,
0.876406
],
[
0.001771,
0.794787,
0.123594
],
[
0.498229,
... | [
21,
21,
21,
21,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
4.03337,
0,
2.46972683013848e-16
],
[
-4.1511454540488106e-16,
6.779335,
4.1511454540488106e-16
],
[
0,
0,
13.328386
]
] | {
"object": {
"material_id": "mp-1105973",
"formation_energy_per_atom": -1.3090245847135416,
"band_gap": 0.7889000000000004,
"pretty_formula": "ScAgSe2",
"e_above_hull": 0.0185834871874996,
"elements": "['Ag', 'Sc', 'Se']",
"spacegroup.number": 19
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.750059,
0.249941,
0.249941
],
[
0.249941,
0.249941,
0.750059
],
[
0.249941,
0.750059,
0.750059
],
[
0.249941,
0.7500... | [
55,
55,
3,
65,
17,
17,
17,
17,
17,
17
] | [
[
6.519506789670749,
0,
3.764039000000001
],
[
2.17316892989025,
6.146649947957234,
3.764039000000001
],
[
0,
0,
7.528078
]
] | {
"object": {
"material_id": "mp-1112669",
"formation_energy_per_atom": -2.48991958791954,
"band_gap": 5.0999,
"pretty_formula": "Cs2LiTbCl6",
"e_above_hull": 0,
"elements": "['Cl', 'Cs', 'Li', 'Tb']",
"spacegroup.number": 225
}
} |
[
[
0.318876,
0.971639,
0.75
],
[
0.681124,
0.028361,
0.25
],
[
0.028361,
0.681124,
0.25
],
[
0.971639,
0.318876,
0.75
],
[
0.252983,
0.252983,
0.25
],
[
0.747017,
0.747017,
0.75
],
[
0.5,
0.5,
0.5
],
[
... | [
19,
19,
19,
19,
15,
15,
79,
79
] | [
[
6.18373149,
0,
3.786443488007597e-16
],
[
-1.7402146369960383,
5.933817334364311,
3.786443488007597e-16
],
[
0,
0,
6.356379
]
] | {
"object": {
"material_id": "mp-9687",
"formation_energy_per_atom": -0.4859778810833335,
"band_gap": 1.4328999999999998,
"pretty_formula": "K2PAu",
"e_above_hull": 0,
"elements": "['K', 'P', 'Au']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
]
] | [
3,
80,
80,
80
] | [
[
4.194708128349343,
0,
-3.4166410029244743
],
[
-0.9473403198471235,
4.086333637924343,
-3.4166410029244743
],
[
0,
0,
5.41008429
]
] | {
"object": {
"material_id": "mp-1185337",
"formation_energy_per_atom": -0.1764687570833333,
"band_gap": 0,
"pretty_formula": "LiHg3",
"e_above_hull": 0.0104333024999999,
"elements": "['Hg', 'Li']",
"spacegroup.number": 139
}
} |
[
[
0.853039,
0.853039,
0.853039
],
[
0.646961,
0.646961,
0.646961
],
[
0.353039,
0.353039,
0.353039
],
[
0.146961,
0.146961,
0.146961
],
[
0.953638,
0.25,
0.546362
],
[
0.25,
0.546362,
0.953638
],
[
0.546362,
0.95... | [
61,
61,
61,
61,
16,
16,
16,
16,
16,
16
] | [
[
6.283924301882882,
0,
4.1348073778288414
],
[
2.2289325401929276,
5.875335255375933,
4.1348073778288414
],
[
0,
0,
7.52225624
]
] | {
"object": {
"material_id": "mp-867180",
"formation_energy_per_atom": -2.322306783875,
"band_gap": 2.5717,
"pretty_formula": "Pm2S3",
"e_above_hull": 0,
"elements": "['Pm', 'S']",
"spacegroup.number": 167
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
3,
3,
61,
14
] | [
[
3.9994202968693977,
0,
2.3090663850000004
],
[
1.3331400989564661,
3.770689616975288,
2.3090663850000004
],
[
0,
0,
4.61813277
]
] | {
"object": {
"material_id": "mp-862946",
"formation_energy_per_atom": -0.2840828085416667,
"band_gap": 0,
"pretty_formula": "Li2PmSi",
"e_above_hull": 0.0034058681060593,
"elements": "['Li', 'Pm', 'Si']",
"spacegroup.number": 225
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.166491,
0.332982,
0.25
],
[
0.667018,
0.833509,
0.25
],
[
0.166491,
0.833509,
0.25
],
[
0.833509,
0.667018,
0.75
],
... | [
20,
20,
70,
70,
70,
70,
70,
70
] | [
[
7.86312388,
0,
4.814774745470558e-16
],
[
-3.9315618211489256,
6.809665101802761,
4.814774745470558e-16
],
[
0,
0,
6.199994
]
] | {
"object": {
"material_id": "mp-1183611",
"formation_energy_per_atom": 0.0395157137500001,
"band_gap": 0,
"pretty_formula": "CaYb3",
"e_above_hull": 0.0395157137500001,
"elements": "['Ca', 'Yb']",
"spacegroup.number": 194
}
} |
[
[
0.488293,
0.547297,
0.25
],
[
0.011707,
0.047297,
0.25
],
[
0.511707,
0.452703,
0.75
],
[
0.988293,
0.952703,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
... | [
56,
56,
56,
56,
72,
72,
72,
72,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
7.001031,
0,
4.286895102440697e-16
],
[
-4.3446292388163e-16,
7.095318,
4.3446292388163e-16
],
[
0,
0,
10.019677
]
] | {
"object": {
"material_id": "mp-1105549",
"formation_energy_per_atom": -2.1403473643750006,
"band_gap": 1.7488999999999997,
"pretty_formula": "BaHfS3",
"e_above_hull": 0,
"elements": "['Ba', 'Hf', 'S']",
"spacegroup.number": 62
}
} |
[
[
0.75457,
0.74543,
0.74543
],
[
0.50457,
0.49543,
0.49543
],
[
0.235035,
0.264965,
0.264965
],
[
0.985035,
0.014965,
0.014965
],
[
0.973804,
0.659116,
0.103103
],
[
0.263977,
0.103103,
0.659116
],
[
0.146897,
0.... | [
19,
19,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.130376731867584,
0,
4.430598778200679
],
[
3.2759501872861945,
5.181666651395225,
1.9747567956720486
],
[
0,
0,
6.40535558
]
] | {
"object": {
"material_id": "mp-23959",
"formation_energy_per_atom": -2.191580785166666,
"band_gap": 5.4404,
"pretty_formula": "KP(HO2)2",
"e_above_hull": 0,
"elements": "['K', 'P', 'H', 'O']",
"spacegroup.number": 43
}
} |
[
[
0.357813,
0.357813,
0
],
[
0.642187,
0.642187,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.838182,
0.838182,
0
],
[
0.161818,
0.161818,
0
]
] | [
56,
56,
72,
16,
16,
16,
16
] | [
[
4.758883007691626,
0,
-7.254261645655117
],
[
-0.4246925065890252,
4.739894909778404,
-7.254261645655117
],
[
0,
0,
8.67590223
]
] | {
"object": {
"material_id": "mp-9321",
"formation_energy_per_atom": -2.2084400275,
"band_gap": 0.9290999999999996,
"pretty_formula": "Ba2HfS4",
"e_above_hull": 0,
"elements": "['Ba', 'Hf', 'S']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75... | [
56,
56,
30,
30,
82,
82
] | [
[
4.88677586,
0,
2.992287207549777e-16
],
[
-2.44338779261372,
4.23207211668055,
2.992287207549777e-16
],
[
0,
0,
9.869695
]
] | {
"object": {
"material_id": "mp-510311",
"formation_energy_per_atom": -0.4109343816666667,
"band_gap": 0,
"pretty_formula": "BaZnPb",
"e_above_hull": 0.0203450681410273,
"elements": "['Ba', 'Zn', 'Pb']",
"spacegroup.number": 194
}
} |
[
[
0.124582,
0.124582,
0.124582
],
[
0.875418,
0.875418,
0.875418
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
40,
40,
25,
26,
26,
26
] | [
[
4.323101384554785,
0,
2.563803799540234
],
[
1.4602936652179894,
4.068998401629535,
2.563803799540234
],
[
0,
0,
5.02616109
]
] | {
"object": {
"material_id": "mp-1215517",
"formation_energy_per_atom": -0.2559635263218401,
"band_gap": 0,
"pretty_formula": "Zr2MnFe3",
"e_above_hull": 0.0012247162500003,
"elements": "['Fe', 'Mn', 'Zr']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
12,
40
] | [
[
2.956984791500755,
0,
4.995234839461579
],
[
1.3676605056684656,
2.62169101886577,
4.995234839461579
],
[
0,
0,
5.80483706
]
] | {
"object": {
"material_id": "mp-1094479",
"formation_energy_per_atom": 0.0566442599999996,
"band_gap": 0,
"pretty_formula": "MgZr",
"e_above_hull": 0.0673780320469701,
"elements": "['Mg', 'Zr']",
"spacegroup.number": 166
}
} |
[
[
0.995373,
0.985793,
0.329963
],
[
0.474728,
0.054227,
0.16146
],
[
0.766599,
0.435263,
0.071417
],
[
0.005984,
0.980024,
0.664879
],
[
0.505783,
0.013107,
0.840783
],
[
0.541911,
0.221893,
0.033304
],
[
0.049752,
... | [
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.5383804184379075,
0,
-0.02494619977283554
],
[
2.4811146085073257,
4.9461712861592355,
-1.7374093659907701
],
[
0,
0,
9.33213732
]
] | {
"object": {
"material_id": "mp-754178",
"formation_energy_per_atom": -2.7034424318914803,
"band_gap": 1.0959,
"pretty_formula": "Mn5OF11",
"e_above_hull": 0.06738256625,
"elements": "['F', 'Mn', 'O']",
"spacegroup.number": 1
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0,
0.654112,
0.741848
],
[
0,
0.345888,
0.258152
],
[
0.345888,
0.345888,
0.741848
],
[
0.654112,
0... | [
56,
38,
38,
53,
53,
53,
53,
53,
53
] | [
[
8.37100973,
0,
5.125765135737925e-16
],
[
-4.185504591700021,
7.249507239296524,
5.125765135737925e-16
],
[
0,
0,
7.640385
]
] | {
"object": {
"material_id": "mp-754212",
"formation_energy_per_atom": -1.9773868292592591,
"band_gap": 3.9768,
"pretty_formula": "BaSr2I6",
"e_above_hull": 0.0142993002777775,
"elements": "['Ba', 'I', 'Sr']",
"spacegroup.number": 162
}
} |
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.757746,
0.762518,
0.504772
],
[
0.22... | [
3,
3,
3,
3,
25,
25,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.236588346693635,
0,
-2.846566453826777
],
[
-1.8188804631842896,
4.878417222625128,
-2.9012958055704297
],
[
0,
0,
5.96026829
]
] | {
"object": {
"material_id": "mp-770627",
"formation_energy_per_atom": -2.021164396824714,
"band_gap": 0.1892,
"pretty_formula": "Li2MnFeO4",
"e_above_hull": 0.0312405540624993,
"elements": "['Fe', 'Li', 'Mn', 'O']",
"spacegroup.number": 74
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.729478,
0.729478,
0.270523
],
[
0.729477,
0.270522,
0.729478
],
[
0.270522,
0.729478,
0.270523
],
[
0.729478,
0.2705... | [
56,
56,
59,
44,
8,
8,
8,
8,
8,
8
] | [
[
5.285582449425891,
0,
3.051632450000001
],
[
1.7618608164752971,
4.983294923346199,
3.051632450000001
],
[
0,
0,
6.1032649
]
] | {
"object": {
"material_id": "mp-12912",
"formation_energy_per_atom": -2.737935526,
"band_gap": 0.1501000000000001,
"pretty_formula": "Ba2PrRuO6",
"e_above_hull": 0.0049146980000003,
"elements": "['Ba', 'O', 'Pr', 'Ru']",
"spacegroup.number": 225
}
} |
[
[
0.748096,
0,
0
],
[
0,
0.748096,
0
],
[
0.251904,
0.251904,
0
],
[
0.388732,
0,
0.5
],
[
0,
0.388732,
0.5
],
[
0.611268,
0.611268,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.666666666... | [
28,
28,
28,
28,
28,
28,
32,
32,
15
] | [
[
6.16668263,
0,
3.776004072093541e-16
],
[
-3.083341947891636,
5.340503449256028,
3.776004072093541e-16
],
[
0,
0,
3.197959
]
] | {
"object": {
"material_id": "mp-1219800",
"formation_energy_per_atom": -0.4018656248148144,
"band_gap": 0,
"pretty_formula": "Ni6Ge2P",
"e_above_hull": 0,
"elements": "['Ge', 'Ni', 'P']",
"spacegroup.number": 189
}
} |
[
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.640791,
0.640791,
0.525592
],
[
0.884801,
0.359209,
0
],
[
0.115199,
0.115199,
0.474408
],
[
0.359209,
0.884801,
0
]
] | [
30,
31,
31,
16,
16,
16,
16
] | [
[
4.806854242301428,
0,
-4.491117416048185
],
[
-0.9064037350330161,
4.720622837703669,
-4.491117416048185
],
[
0,
0,
6.5784484
]
] | {
"object": {
"material_id": "mp-34467",
"formation_energy_per_atom": -1.0108555210714287,
"band_gap": 1.8997,
"pretty_formula": "Zn(GaS2)2",
"e_above_hull": 0.0085771699999996,
"elements": "['Zn', 'Ga', 'S']",
"spacegroup.number": 121
}
} |
[
[
0.011589,
0.953654,
0.75
],
[
0.511589,
0.546346,
0.25
],
[
0.488411,
0.453654,
0.75
],
[
0.988411,
0.046346,
0.25
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
... | [
59,
59,
59,
59,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.508641,
0,
3.3730697841509374e-16
],
[
-3.4348507658743233e-16,
5.609537,
3.4348507658743233e-16
],
[
0,
0,
7.837221
]
] | {
"object": {
"material_id": "mp-4535",
"formation_energy_per_atom": -3.0369261724999994,
"band_gap": 3.4151,
"pretty_formula": "PrGaO3",
"e_above_hull": 0.0292606008571478,
"elements": "['Ga', 'O', 'Pr']",
"spacegroup.number": 62
}
} |
[
[
0.806699,
0.693334,
0.500033
],
[
0.193301,
0.306666,
0.499967
],
[
0.193301,
0.693334,
0.886636
],
[
0.806699,
0.306666,
0.113364
],
[
0.693334,
0.500033,
0.806699
],
[
0.306666,
0.499967,
0.193301
],
[
0.693334,
... | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
82
] | [
[
8.05796719593524,
0,
-2.848921622701772
],
[
-4.028983596627875,
6.978404295315078,
-2.848921622701772
],
[
0,
0,
8.54676487
]
] | {
"object": {
"material_id": "mp-1209696",
"formation_energy_per_atom": -0.1960012905263158,
"band_gap": 0.0068999999999999,
"pretty_formula": "Sm12Co6Pb",
"e_above_hull": 0,
"elements": "['Co', 'Pb', 'Sm']",
"spacegroup.number": 204
}
} |
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.674717
],
[
0.6666666666666666,
0.3333333333333333,
... | [
69,
69,
47,
47,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
6.63995773,
0,
4.0658014902591127e-16
],
[
-3.319978598034614,
5.750372228367384,
4.0658014902591127e-16
],
[
0,
0,
15.096684
]
] | {
"object": {
"material_id": "mp-13385",
"formation_energy_per_atom": -0.8343932194062497,
"band_gap": 1.8469,
"pretty_formula": "TmAg(PSe3)2",
"e_above_hull": 0,
"elements": "['Ag', 'P', 'Se', 'Tm']",
"spacegroup.number": 163
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
70,
69,
45,
45
] | [
[
4.109019041993075,
0,
2.3723432500000006
],
[
1.3696730139976918,
3.8740203048239388,
2.3723432500000006
],
[
0,
0,
4.7446865
]
] | {
"object": {
"material_id": "mp-865422",
"formation_energy_per_atom": -0.8230888541666666,
"band_gap": 0,
"pretty_formula": "YbTmRh2",
"e_above_hull": 0,
"elements": "['Rh', 'Tm', 'Yb']",
"spacegroup.number": 225
}
} |
[
[
0.421652,
0.5,
0.5
],
[
0.578348,
0,
0
],
[
0.168806,
0,
0.237207
],
[
0.168806,
0,
0.762793
],
[
0.831194,
0.5,
0.262793
],
[
0.831194,
0.5,
0.737207
],
[
0.942277,
0.207363,
0.5
],
[
0.672741,
... | [
19,
19,
19,
19,
19,
19,
32,
32,
32,
32,
32,
32,
32,
32,
79,
79
] | [
[
6.195277,
0,
3.7935130739406086e-16
],
[
-4.109820360134983e-16,
6.711846,
4.109820360134983e-16
],
[
0,
0,
12.175782
]
] | {
"object": {
"material_id": "mp-17112",
"formation_energy_per_atom": -0.2773652786249996,
"band_gap": 1.348,
"pretty_formula": "K3Ge4Au",
"e_above_hull": 0,
"elements": "['Au', 'Ge', 'K']",
"spacegroup.number": 59
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | [
69,
13,
13,
13
] | [
[
4.222585,
0,
2.5855876021888127e-16
],
[
-2.5855876021888127e-16,
4.222585,
2.5855876021888127e-16
],
[
0,
0,
4.222585
]
] | {
"object": {
"material_id": "mp-768",
"formation_energy_per_atom": -0.4137811016666672,
"band_gap": 0,
"pretty_formula": "TmAl3",
"e_above_hull": 0,
"elements": "['Tm', 'Al']",
"spacegroup.number": 221
}
} |
[
[
0.596224,
0.596224,
0.596224
],
[
0.403776,
0.403776,
0.403776
],
[
0,
0,
0
],
[
0.208887,
0.208887,
0.208887
],
[
0.791113,
0.791113,
0.791113
]
] | [
3,
3,
3,
49,
49
] | [
[
4.309381661073847,
0,
3.6173652744557345
],
[
1.6863966713025258,
3.9657075746730683,
3.6173652744557345
],
[
0,
0,
5.62637559
]
] | {
"object": {
"material_id": "mp-21293",
"formation_energy_per_atom": -0.297633832,
"band_gap": 0,
"pretty_formula": "Li3In2",
"e_above_hull": 0,
"elements": "['In', 'Li']",
"spacegroup.number": 166
}
} |
[
[
0.586523,
0.586522,
0.173043
],
[
0.413479,
0.413478,
0.826956
],
[
0.999995,
0.000001,
0.000004
],
[
0.749993,
0.250008,
0.499999
],
[
0.250008,
0.749992,
0.499999
],
[
0.168627,
0.168626,
0.337435
],
[
0.831374,
... | [
38,
38,
25,
30,
30,
33,
33,
8,
8
] | [
[
4.103683815159981,
0,
-0.8917784015955313
],
[
-0.19429733497376311,
4.09908153132236,
-0.8917784015955313
],
[
0,
0,
9.89006274
]
] | {
"object": {
"material_id": "mp-862748",
"formation_energy_per_atom": -1.5065240812515963,
"band_gap": 0,
"pretty_formula": "Sr2MnZn2(AsO)2",
"e_above_hull": 0,
"elements": "['As', 'Mn', 'O', 'Sr', 'Zn']",
"spacegroup.number": 139
}
} |
[
[
0.610301,
0.138482,
0.218664
],
[
0.392483,
0.861439,
0.780748
],
[
0.106712,
0.582353,
0.217788
],
[
0.888218,
0.418107,
0.782579
],
[
0.986695,
0.000556,
0.999814
],
[
0.484764,
0.499794,
0.999935
],
[
0.280992,
... | [
20,
20,
20,
20,
25,
25,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.095980810889388,
0,
-1.7096905766608264
],
[
-0.6564189388795625,
5.257330712866726,
-1.866871412537423
],
[
0,
0,
8.44171964
]
] | {
"object": {
"material_id": "mp-1298446",
"formation_energy_per_atom": -2.705393252270114,
"band_gap": 0.7963,
"pretty_formula": "Ca2MnGaO5",
"e_above_hull": 0.0148551552314737,
"elements": "['Ca', 'Ga', 'Mn', 'O']",
"spacegroup.number": 5
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
62,
39,
30,
30
] | [
[
4.429536005221894,
0,
2.5573938050000002
],
[
1.4765120017406315,
4.176206595736495,
2.5573938050000002
],
[
0,
0,
5.11478761
]
] | {
"object": {
"material_id": "mp-972540",
"formation_energy_per_atom": -0.3447736954166664,
"band_gap": 0,
"pretty_formula": "SmYZn2",
"e_above_hull": 0.0034416025000001,
"elements": "['Sm', 'Y', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.250538
],
[
0,
0,
0.013826
],
[
0,
0,
0.487058
],
[
0.6666666666666666,
0.3333333333333333,
0.75532
],
[
0.6666666666666666,
0.3333333333333333,
0.958911
],
[
0.6666666666666666,
0.333... | [
30,
30,
30,
48,
8,
8,
8,
8
] | [
[
3.36430647,
0,
2.0600435749181152e-16
],
[
-1.6821537007994853,
2.9135746002068412,
2.0600435749181152e-16
],
[
0,
0,
11.024067
]
] | {
"object": {
"material_id": "mp-1215562",
"formation_energy_per_atom": -1.6474878475,
"band_gap": 0.1909,
"pretty_formula": "Zn3CdO4",
"e_above_hull": 0.0368621124999979,
"elements": "['Cd', 'O', 'Zn']",
"spacegroup.number": 156
}
} |
[
[
0.001535,
0.138468,
0.281923
],
[
0.002002,
0.860888,
0.717744
],
[
0.502441,
0.292026,
0.582863
],
[
0.502864,
0.708102,
0.416911
],
[
0.001762,
0.50063,
0.999981
],
[
0.501039,
0.003353,
0.999807
],
[
0.50169,
... | [
64,
64,
31,
31,
31,
31,
27,
27
] | [
[
3.9829467417802227,
0,
-0.0016169613147402236
],
[
-0.00006526069739744365,
4.030608016314948,
-0.9319995471972873
],
[
0,
0,
9.21440826
]
] | {
"object": {
"material_id": "mp-648086",
"formation_energy_per_atom": -0.5400496362500009,
"band_gap": 0,
"pretty_formula": "GdGa2Co",
"e_above_hull": 0,
"elements": "['Co', 'Ga', 'Gd']",
"spacegroup.number": 65
}
} |
[
[
0.299408,
0.799408,
0.5
],
[
0.700592,
0.200592,
0.5
],
[
0,
0,
0
],
[
0.780315,
0.5,
0.280315
],
[
0.219685,
0.5,
0.719685
]
] | [
19,
19,
78,
34,
34
] | [
[
6.095168321459334,
0,
-2.2066442631637266
],
[
-0.7863898349690763,
3.5579042318129037,
-5.361274501065948
],
[
0,
0,
6.48231099
]
] | {
"object": {
"material_id": "mp-8621",
"formation_energy_per_atom": -1.095113998137499,
"band_gap": 1.1039,
"pretty_formula": "K2PtSe2",
"e_above_hull": 0,
"elements": "['K', 'Pt', 'Se']",
"spacegroup.number": 71
}
} |
[
[
0.25,
0.821771,
0.323038
],
[
0.75,
0.178229,
0.676962
],
[
0.75,
0.353003,
0.177338
],
[
0.25,
0.646997,
0.822662
],
[
0.471562,
0.68338,
0.648973
],
[
0.528438,
0.31662,
0.351027
],
[
0.028438,
0.68338,
0... | [
56,
56,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.902834,
0,
3.614443381999084e-16
],
[
-2.4852285710336953e-16,
4.058686264095098,
1.0687542998719468
],
[
0,
0,
7.84108152
]
] | {
"object": {
"material_id": "mp-560531",
"formation_energy_per_atom": -2.6772693183333325,
"band_gap": 2.6998,
"pretty_formula": "BaWO4",
"e_above_hull": 0.0517175816666668,
"elements": "['Ba', 'O', 'W']",
"spacegroup.number": 11
}
} |
[
[
0.015908,
0.681377,
0
],
[
0.515908,
0.318623,
0.5
],
[
0.488222,
0.200209,
0
],
[
0.988222,
0.799791,
0.5
],
[
0.001204,
0.241592,
0.750292
],
[
0.001204,
0.241592,
0.249708
],
[
0.501204,
0.758408,
0.2502... | [
67,
67,
12,
12,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.243705,
0,
3.210843271961486e-16
],
[
-3.3593384319154975e-16,
5.486216,
3.3593384319154975e-16
],
[
0,
0,
7.612908
]
] | {
"object": {
"material_id": "mvc-9843",
"formation_energy_per_atom": -3.475131783166666,
"band_gap": 0,
"pretty_formula": "HoMgTi2O6",
"e_above_hull": 0.0578819629999998,
"elements": "['Ho', 'Mg', 'O', 'Ti']",
"spacegroup.number": 31
}
} |
[
[
0.597994,
0.858464,
0.739529
],
[
0.873209,
0.5,
0.373209
],
[
0.881065,
0.141536,
0.739529
],
[
0.249912,
0.158313,
0.091599
],
[
0.570492,
0.151961,
0.418532
],
[
0.933287,
0.841687,
0.091599
],
[
0.266571,
0... | [
3,
3,
3,
29,
29,
29,
29,
8,
8,
8,
8
] | [
[
6.293374401043231,
0,
-0.792341014730959
],
[
-0.9673172287145175,
3.431446070252326,
-5.246316887237471
],
[
0,
0,
6.34305649
]
] | {
"object": {
"material_id": "mp-753081",
"formation_energy_per_atom": -1.2999585954545447,
"band_gap": 0,
"pretty_formula": "Li3(CuO)4",
"e_above_hull": 0.0438695134090947,
"elements": "['Li', 'Cu', 'O']",
"spacegroup.number": 44
}
} |
[
[
0.007423,
0.981642,
0.990432
],
[
0.992853,
0.53031,
0.524358
],
[
0.330688,
0.004929,
0.331996
],
[
0.676879,
0.513032,
0.191625
],
[
0.324492,
0.510956,
0.835841
],
[
0.668715,
0.986733,
0.658802
],
[
0.106512,
... | [
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
7.511893159765661,
0,
0.10000965694155003
],
[
0.06078504981617128,
4.584370429471568,
-0.2996331845091183
],
[
0,
0,
5.9139684
]
] | {
"object": {
"material_id": "mp-760891",
"formation_energy_per_atom": -1.5967823269444448,
"band_gap": 0,
"pretty_formula": "Cu3OF5",
"e_above_hull": 0.0297131700347215,
"elements": "['Cu', 'F', 'O']",
"spacegroup.number": 1
}
} |
[
[
0.82973,
0.17027,
0.75
],
[
0.340541,
0.17027,
0.75
],
[
0.82973,
0.659459,
0.75
],
[
0.17027,
0.82973,
0.25
],
[
0.659459,
0.82973,
0.25
],
[
0.17027,
0.340541,
0.25
],
[
0.6666666666666666,
0.3333333333333333... | [
89,
89,
89,
89,
89,
89,
71,
71
] | [
[
7.81939054,
0,
4.787995798047047e-16
],
[
-3.9096958054009,
6.771790540637838,
4.787995798047047e-16
],
[
0,
0,
6.307252
]
] | {
"object": {
"material_id": "mp-1183123",
"formation_energy_per_atom": 0.0753139281249994,
"band_gap": 0,
"pretty_formula": "Ac3Lu",
"e_above_hull": 0.0753139281249994,
"elements": "['Ac', 'Lu']",
"spacegroup.number": 194
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
67,
68,
49,
49
] | [
[
4.569989745918716,
0,
2.6384848100000005
],
[
1.5233299153062387,
4.3086276523894815,
2.6384848100000005
],
[
0,
0,
5.27696962
]
] | {
"object": {
"material_id": "mp-1184738",
"formation_energy_per_atom": -0.4378609474999999,
"band_gap": 0,
"pretty_formula": "HoErIn2",
"e_above_hull": 0,
"elements": "['Er', 'Ho', 'In']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
90,
90,
29,
43
] | [
[
4.378951591290655,
0,
2.5281888800000005
],
[
1.4596505304302185,
4.128515152918994,
2.5281888800000005
],
[
0,
0,
5.05637776
]
] | {
"object": {
"material_id": "mp-1187409",
"formation_energy_per_atom": -0.0790112425,
"band_gap": 0,
"pretty_formula": "Th2CuTc",
"e_above_hull": 0.0491527075000002,
"elements": "['Cu', 'Tc', 'Th']",
"spacegroup.number": 225
}
} |
[
[
0.744809,
0.992665,
0.497991
],
[
0.255191,
0.492665,
0.502009
],
[
0.759675,
0.062253,
0.001345
],
[
0.240325,
0.562253,
0.998655
],
[
0.751413,
0.517898,
0.258685
],
[
0.248587,
0.017898,
0.741315
],
[
0.743151,
... | [
11,
11,
60,
60,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.555985962878002,
0,
-0.030192729697712275
],
[
-3.429940544533142e-16,
5.601518,
3.429940544533142e-16
],
[
0,
0,
8.11166461
]
] | {
"object": {
"material_id": "mp-1189143",
"formation_energy_per_atom": -2.549987707155173,
"band_gap": 2.4146,
"pretty_formula": "NaNdFeWO6",
"e_above_hull": 0,
"elements": "['Fe', 'Na', 'Nd', 'O', 'W']",
"spacegroup.number": 4
}
} |
[
[
0,
0,
0.674608
],
[
0,
0,
0.174608
],
[
0.3333333333333333,
0.6666666666666666,
0.011886
],
[
0.6666666666666666,
0.3333333333333333,
0.511886
],
[
0.6666666666666666,
0.3333333333333333,
0.894506
],
[
0.3333333333333333,
0.66... | [
3,
3,
30,
30,
51,
51
] | [
[
4.4648101,
0,
2.733907698882887e-16
],
[
-2.232405151228372,
3.8666389112291104,
2.733907698882887e-16
],
[
0,
0,
7.238052
]
] | {
"object": {
"material_id": "mp-9919",
"formation_energy_per_atom": -0.429644307777778,
"band_gap": 0.415,
"pretty_formula": "LiZnSb",
"e_above_hull": 0,
"elements": "['Li', 'Zn', 'Sb']",
"spacegroup.number": 186
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.