position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.5,
0.5,
0.5
],
[
0.647392,
0.647392,
0.647392
],
[
0.352608,
0.352608,
0.352608
],
[
0.787265,
0.787265,
0.787265
],
[
0.212735,
0.212735,
0.212735
],
[
0.933794,
0.933794,
0.933794
],
[
0.066206,
0.066206,
... | [
11,
11,
11,
11,
11,
50,
50
] | [
[
5.16214166202232,
0,
6.390547752530195
],
[
2.2586512908784475,
4.641788543761949,
6.390547752530195
],
[
0,
0,
8.21503569
]
] | {
"object": {
"material_id": "mp-1077925",
"formation_energy_per_atom": -0.1750461103940888,
"band_gap": 0,
"pretty_formula": "Na5Sn2",
"e_above_hull": 0.0004173932142856,
"elements": "['Na', 'Sn']",
"spacegroup.number": 166
}
} |
[
[
0.875,
0.75,
0.375
],
[
0.375,
0.75,
0.875
],
[
0.625,
0.25,
0.125
],
[
0.125,
0.25,
0.625
],
[
0.25,
0.5,
0.25
],
[
0.75,
0.5,
0.75
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.619041,
... | [
56,
56,
56,
56,
73,
73,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.79980013,
0,
3.5513533324494516e-16
],
[
-2.8999000649999984,
4.735516976242089,
1.6742580830576894
],
[
0,
0,
10.0455485
]
] | {
"object": {
"material_id": "mp-1205671",
"formation_energy_per_atom": -3.0071309755,
"band_gap": 1.8623,
"pretty_formula": "Ba2TaFeO6",
"e_above_hull": 0,
"elements": "['Ba', 'Fe', 'O', 'Ta']",
"spacegroup.number": 225
}
} |
[
[
0.398072,
0.601928,
0.077551
],
[
0.601928,
0.398072,
0.577551
],
[
0.911788,
0.701035,
0.030215
],
[
0.088212,
0.298965,
0.530215
],
[
0.298965,
0.088212,
0.030215
],
[
0.701035,
0.911788,
0.530215
],
[
0.192988,
... | [
66,
66,
66,
66,
66,
66,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.14296542,
0,
4.373804869011615e-16
],
[
-1.588576681906354,
6.964077765003718,
4.373804869011615e-16
],
[
0,
0,
5.446313
]
] | {
"object": {
"material_id": "mp-31113",
"formation_energy_per_atom": -3.594940705250001,
"band_gap": 3.5913,
"pretty_formula": "Dy3GaO6",
"e_above_hull": 0.0009542340499972,
"elements": "['Dy', 'Ga', 'O']",
"spacegroup.number": 36
}
} |
[
[
0.003302,
0.003302,
0
],
[
0.662621,
0.662621,
0
],
[
0.427681,
0.427681,
0
],
[
0.260698,
0.760698,
0.5
],
[
0.760698,
0.260698,
0.5
]
] | [
60,
27,
14,
14,
14
] | [
[
3.8474049775263603,
0,
-4.1382215269501765
],
[
-0.5943710277628794,
3.8012166660755753,
-4.1382215269501765
],
[
0,
0,
5.65043383
]
] | {
"object": {
"material_id": "mp-1069204",
"formation_energy_per_atom": -0.6178000810000001,
"band_gap": 0,
"pretty_formula": "NdCoSi3",
"e_above_hull": 0,
"elements": "['Co', 'Nd', 'Si']",
"spacegroup.number": 107
}
} |
[
[
0.931046,
0.848089,
0.779812
],
[
0.068954,
0.151911,
0.220188
],
[
0.345097,
0.171604,
0.517398
],
[
0.789022,
0.785279,
0.019183
],
[
0.11852,
0.680975,
0.803443
],
[
0.654903,
0.828396,
0.482602
],
[
0.210978,
... | [
31,
31,
17,
17,
17,
17,
17,
17
] | [
[
6.389491003035151,
0,
-3.134551083079817
],
[
-3.735425155299592,
6.12033824051047,
-0.24221935075648415
],
[
0,
0,
7.29194265
]
] | {
"object": {
"material_id": "mp-571266",
"formation_energy_per_atom": -1.5663947356250003,
"band_gap": 4.3149,
"pretty_formula": "GaCl3",
"e_above_hull": 0.0014818399999998,
"elements": "['Cl', 'Ga']",
"spacegroup.number": 2
}
} |
[
[
0.844418,
0.155582,
0.5
],
[
0.155582,
0.844418,
0.5
],
[
0.674852,
0.325148,
0
],
[
0.325148,
0.674852,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
71,
71,
49,
49,
49,
49
] | [
[
7.38476479,
0,
4.521864281264788e-16
],
[
-5.92391010472526,
4.4093128801160955,
4.521864281264788e-16
],
[
0,
0,
4.580874
]
] | {
"object": {
"material_id": "mp-1206287",
"formation_energy_per_atom": -0.3586617866666668,
"band_gap": 0,
"pretty_formula": "LuIn2",
"e_above_hull": 0,
"elements": "['In', 'Lu']",
"spacegroup.number": 65
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.649143,
0.666797,
0.496528
],
[
0.333203,
0.350857,
0.003472
],
[
0.350857,
0.333203,
0.503472
],
[
0.666797,
0.649143,
0.996528
],
[
0.722041,
0.94819,
0.63221
],
[
0.... | [
52,
52,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.239691024997502,
0,
3.7774879081609005
],
[
3.5120637238416976,
5.157436619785994,
3.7774879081609005
],
[
0,
0,
7.67452622
]
] | {
"object": {
"material_id": "mp-1105700",
"formation_energy_per_atom": -1.5675995412500008,
"band_gap": 2.1699,
"pretty_formula": "TePb2O5",
"e_above_hull": 0,
"elements": "['O', 'Pb', 'Te']",
"spacegroup.number": 15
}
} |
[
[
0.648876,
0.648876,
0
],
[
0.351124,
0.351124,
0
],
[
0.447498,
0.947498,
0.5
],
[
0.947498,
0.447498,
0.5
],
[
0.552502,
0.052502,
0.5
],
[
0.052502,
0.552502,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.25,
... | [
63,
63,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15
] | [
[
4.002644822250504,
0,
-12.059978778105084
],
[
-0.10454422944587535,
4.00127930506961,
-12.059978778105084
],
[
0,
0,
12.70685853
]
] | {
"object": {
"material_id": "mp-1103514",
"formation_energy_per_atom": -0.5037686874358973,
"band_gap": 0,
"pretty_formula": "Eu2Cu6P5",
"e_above_hull": 0,
"elements": "['Cu', 'Eu', 'P']",
"spacegroup.number": 139
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75735,
0.24265,
0.24265
],
[
0.24265,
0.24265,
0.75735
],
[
0.24265,
0.75735,
0.75735
],
[
0.24265,
0.75735,
0.2... | [
37,
37,
80,
46,
9,
9,
9,
9,
9,
9
] | [
[
5.518484834989404,
0,
3.186098705000001
],
[
1.8394949449964682,
5.202877398261511,
3.186098705000001
],
[
0,
0,
6.37219741
]
] | {
"object": {
"material_id": "mp-1113884",
"formation_energy_per_atom": -2.1531559475,
"band_gap": 0,
"pretty_formula": "Rb2HgPdF6",
"e_above_hull": 0.0472391704285763,
"elements": "['F', 'Hg', 'Pd', 'Rb']",
"spacegroup.number": 225
}
} |
[
[
0,
0.499999,
0.5
],
[
0.500001,
0.499999,
0.5
],
[
0.500001,
0.999999,
0
],
[
0.500001,
0.499999,
0.000001
],
[
0.999996,
0.500002,
0.999999
],
[
0.499997,
0.000006,
0.5
],
[
0.000001,
0.999999,
0.5
],
... | [
3,
3,
3,
3,
26,
26,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.124277407787001,
0,
-2.9656511049288965
],
[
-1.7023712430712372,
4.833236984214719,
-2.965715030858878
],
[
0,
0,
5.93391048
]
] | {
"object": {
"material_id": "mp-755826",
"formation_energy_per_atom": -1.6551473833333326,
"band_gap": 0.1324,
"pretty_formula": "Li2FeCuO4",
"e_above_hull": 0.0426132909374992,
"elements": "['Cu', 'Fe', 'Li', 'O']",
"spacegroup.number": 74
}
} |
[
[
0.2061,
0.2061,
0.324048
],
[
0,
0.5,
0
],
[
0.658018,
0.341982,
0.5
],
[
0.341982,
0.658018,
0.5
],
[
0.5,
0,
0
],
[
0.7939,
0.7939,
0.675952
],
[
0.107229,
0.107229,
0.861243
],
[
0.892771,
0.... | [
19,
19,
19,
19,
19,
19,
14,
14,
52,
52,
52,
52,
52,
52
] | [
[
8.203042582397218,
0,
2.248450145329939
],
[
-3.592796736674162,
7.3743961934225855,
2.248450145329939
],
[
0,
0,
8.98214734
]
] | {
"object": {
"material_id": "mp-7657",
"formation_energy_per_atom": -0.9988350555714288,
"band_gap": 1.9176,
"pretty_formula": "K3SiTe3",
"e_above_hull": 0,
"elements": "['K', 'Si', 'Te']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.628711,
0.628711,
0
],
[
0.371289,
0.371289,
0
]
] | [
65,
27,
27,
14,
14
] | [
[
3.646726268009418,
0,
-4.264985941428889
],
[
-0.4971715619326502,
3.612676696273186,
-4.264985941428889
],
[
0,
0,
5.61148087
]
] | {
"object": {
"material_id": "mp-3292",
"formation_energy_per_atom": -0.7979247779999994,
"band_gap": 0,
"pretty_formula": "Tb(CoSi)2",
"e_above_hull": 0,
"elements": "['Tb', 'Co', 'Si']",
"spacegroup.number": 139
}
} |
[
[
0.250596,
0.749404,
0.75
],
[
0.749404,
0.250596,
0.25
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.448535,
0.336865,
0.022781
],
[
0.176799,
0.111802,
0.357943
],
[
0.551465,
0.663135,
0.977219
],
[
0.11... | [
20,
20,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.0957397911903115,
0,
2.3107398609660703
],
[
3.694749225074932,
4.848388574125335,
2.3107398609660703
],
[
0,
0,
5.47213596
]
] | {
"object": {
"material_id": "mvc-3446",
"formation_energy_per_atom": -3.546020983333334,
"band_gap": 1.9471,
"pretty_formula": "CaVF4",
"e_above_hull": 0.0660959566666692,
"elements": "['Ca', 'F', 'V']",
"spacegroup.number": 15
}
} |
[
[
0.195,
0.805,
0.25
],
[
0.805,
0.195,
0.75
],
[
0.133948,
0.866052,
0.930927
],
[
0.133948,
0.866052,
0.569073
],
[
0.866052,
0.133948,
0.069073
],
[
0.866052,
0.133948,
0.430927
],
[
0.06505,
0.93495,
0.11... | [
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.57130797,
0,
3.4114422362623195e-16
],
[
-4.224856183581587,
3.631812594922534,
3.4114422362623195e-16
],
[
0,
0,
9.889373
]
] | {
"object": {
"material_id": "mp-752721",
"formation_energy_per_atom": -2.116053218229167,
"band_gap": 0,
"pretty_formula": "LiCu2F5",
"e_above_hull": 0.0351377524999998,
"elements": "['Cu', 'F', 'Li']",
"spacegroup.number": 63
}
} |
[
[
0.47421,
0.47015,
0.983968
],
[
0.974284,
0.524037,
0.032694
],
[
0.44676,
0.046623,
0.529158
],
[
0.947974,
0.969351,
0.457304
],
[
0.806632,
0.257612,
0.748218
],
[
0.301897,
0.751251,
0.254498
],
[
0.279938,
... | [
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27
] | [
[
5.79543893143882,
0,
-2.683151178986305
],
[
3.8222538930817294,
6.697451894154847,
0.9307377312717231
],
[
0,
0,
7.8647232
]
] | {
"object": {
"material_id": "mp-1216204",
"formation_energy_per_atom": -0.5030275506944446,
"band_gap": 0,
"pretty_formula": "Zr2Ga3Co",
"e_above_hull": 0.0710073940555524,
"elements": "['Co', 'Ga', 'Zr']",
"spacegroup.number": 1
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.73982,
0,
0.75
],
[
0.73982,
0.7... | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
17,
17
] | [
[
9.67331119,
0,
5.923194792994887e-16
],
[
-4.8366547893715985,
8.377333694382001,
5.923194792994887e-16
],
[
0,
0,
6.930835
]
] | {
"object": {
"material_id": "mp-30210",
"formation_energy_per_atom": -1.1095711566666664,
"band_gap": 0,
"pretty_formula": "La5Sn3Cl",
"e_above_hull": 0,
"elements": "['Cl', 'La', 'Sn']",
"spacegroup.number": 193
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
71,
71,
31,
76
] | [
[
4.174086068033833,
0,
2.4099097150000004
],
[
1.3913620226779444,
3.9353660852840213,
2.4099097150000004
],
[
0,
0,
4.81981943
]
] | {
"object": {
"material_id": "mp-1185465",
"formation_energy_per_atom": -0.4420130531249997,
"band_gap": 0,
"pretty_formula": "Lu2GaOs",
"e_above_hull": 0.0464761486250004,
"elements": "['Ga', 'Lu', 'Os']",
"spacegroup.number": 225
}
} |
[
[
0.002343,
0.002343,
0.998567
],
[
0.501433,
0.501433,
0.514905
],
[
0.000114,
0.505453,
0.517814
],
[
0.493719,
0.493719,
0.015043
],
[
0.505453,
0.000114,
0.517814
]
] | [
81,
47,
35,
35,
35
] | [
[
5.408553288749652,
0,
0.010819183676330108
],
[
0.009091565130612935,
5.4085456474627405,
0.010819183676330108
],
[
0,
0,
5.4065256
]
] | {
"object": {
"material_id": "mp-998154",
"formation_energy_per_atom": -0.8175399404999997,
"band_gap": 0,
"pretty_formula": "TlAgBr3",
"e_above_hull": 0.0434630777499962,
"elements": "['Ag', 'Br', 'Tl']",
"spacegroup.number": 8
}
} |
[
[
0.751094,
0.248906,
0.75
],
[
0.248906,
0.751094,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.537608,
0.462392,
0.25
],
[
0.462392,
0.537608,
0.75
],
[
0.380769,
0.619231,
0.544688
],
[
0.619231,
0.... | [
55,
55,
68,
68,
48,
48,
52,
52,
52,
52,
52,
52
] | [
[
8.97781278,
0,
5.497324842185601e-16
],
[
-7.836246769350648,
4.381136711239774,
5.497324842185601e-16
],
[
0,
0,
11.840827
]
] | {
"object": {
"material_id": "mp-12488",
"formation_energy_per_atom": -1.278232241321839,
"band_gap": 1.5492,
"pretty_formula": "CsErCdTe3",
"e_above_hull": 0,
"elements": "['Cd', 'Cs', 'Er', 'Te']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.231537,
0.277725,
0.249949
],
[
0.768463,
0.722275,
0.750051
],
[
0.214843,
0.542694,
0.376741
],
[
0.785157,
0.457306,
0.623259
],
[
0.856704,
0.2487,
0.375582
],
[
... | [
29,
29,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.79349804110923,
0,
1.2094885769224821
],
[
2.1922657020336263,
4.306935047098089,
1.2405617203064092
],
[
0,
0,
9.61216091
]
] | {
"object": {
"material_id": "mp-1213075",
"formation_energy_per_atom": -1.6860888862500003,
"band_gap": 0,
"pretty_formula": "CuPdF6",
"e_above_hull": 0,
"elements": "['Cu', 'F', 'Pd']",
"spacegroup.number": 2
}
} |
[
[
0,
0,
0
],
[
0.252326,
0.252326,
0.758876
],
[
0.747674,
0.747674,
0.241124
],
[
0.125228,
0.125228,
0.216354
],
[
0.628694,
0.628694,
0.703373
],
[
0.371306,
0.371306,
0.296627
],
[
0.874772,
0.874772,
0.7... | [
28,
28,
28,
52,
52,
52,
52
] | [
[
5.669072812570628,
0,
3.320983474759932
],
[
4.248667441606205,
3.7532934237630324,
3.320983474759932
],
[
0,
0,
6.75306716
]
] | {
"object": {
"material_id": "mp-1220085",
"formation_energy_per_atom": -0.4467167385714278,
"band_gap": 0,
"pretty_formula": "Ni3Te4",
"e_above_hull": 0.0007703667857121,
"elements": "['Ni', 'Te']",
"spacegroup.number": 12
}
} |
[
[
0.664175,
0.443439,
0.185958
],
[
0.164175,
0.056561,
0.814042
],
[
0.335825,
0.556561,
0.814042
],
[
0.835825,
0.943439,
0.185958
],
[
0.866984,
0.133268,
0.50191
],
[
0.366984,
0.366732,
0.49809
],
[
0.133016,
... | [
92,
92,
92,
92,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | [
[
6.905385,
0,
4.2283288185650726e-16
],
[
-3.884757381052343e-16,
6.34429026190582,
2.2882414980903976
],
[
0,
0,
6.89575955
]
] | {
"object": {
"material_id": "mp-9236",
"formation_energy_per_atom": -0.4028788122222219,
"band_gap": 0,
"pretty_formula": "U2Si4Mo3",
"e_above_hull": 0,
"elements": "['Mo', 'Si', 'U']",
"spacegroup.number": 14
}
} |
[
[
0.001232,
0.998768,
0.5
],
[
0.671059,
0.328941,
0.5
],
[
0.332761,
0.667239,
0.5
],
[
0.553865,
0.446135,
0
],
[
0.885648,
0.114352,
0
],
[
0.222108,
0.777892,
0
]
] | [
66,
66,
66,
66,
66,
12
] | [
[
9.34039166,
0,
5.719340374600816e-16
],
[
-8.656587857223757,
3.5080483224100205,
5.719340374600816e-16
],
[
0,
0,
5.591788
]
] | {
"object": {
"material_id": "mp-1183830",
"formation_energy_per_atom": 0.0366820433333323,
"band_gap": 0,
"pretty_formula": "Dy5Mg",
"e_above_hull": 0.063236886666667,
"elements": "['Dy', 'Mg']",
"spacegroup.number": 38
}
} |
[
[
0.776012,
0.776012,
0.776012
],
[
0.223988,
0.223988,
0.223988
],
[
0,
0,
0
],
[
0.409629,
0.409629,
0.409629
],
[
0.590371,
0.590371,
0.590371
],
[
0.740285,
0.292561,
0.740285
],
[
0.740285,
0.740285,
0.2... | [
56,
56,
12,
5,
5,
8,
8,
8,
8,
8,
8
] | [
[
4.907701314566414,
0,
4.171679701479568
],
[
1.9291135376517536,
4.512654778713484,
4.171679701479568
],
[
0,
0,
6.44115267
]
] | {
"object": {
"material_id": "mp-9259",
"formation_energy_per_atom": -3.1297909062121207,
"band_gap": 4.537,
"pretty_formula": "Ba2Mg(BO3)2",
"e_above_hull": 0,
"elements": "['B', 'Ba', 'Mg', 'O']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.78916,
0.21084,
0.5
],
[
0.78916,
0.57832,
0.5
],
[
0.42168,
0.21084,
0.5
],
[
0.5,
0.5,
0
... | [
55,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.54474626,
0,
4.619824678843982e-16
],
[
-3.772373388868074,
6.5339417768100745,
4.619824678843982e-16
],
[
0,
0,
3.887459
]
] | {
"object": {
"material_id": "mp-753119",
"formation_energy_per_atom": -2.24610700561008,
"band_gap": 0,
"pretty_formula": "Cs(WO3)3",
"e_above_hull": 0,
"elements": "['Cs', 'O', 'W']",
"spacegroup.number": 191
}
} |
[
[
0.036831,
0.292884,
0.336155
],
[
0.963169,
0.707116,
0.663845
],
[
0.463169,
0.207116,
0.836155
],
[
0.792884,
0.536831,
0.163845
],
[
0.536831,
0.792884,
0.163845
],
[
0.207116,
0.463169,
0.836155
],
[
0.707116,
... | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
51,
51,
51,
51
] | [
[
8.54373203,
0,
5.231527041656109e-16
],
[
-4.887033020582546,
7.008014359016665,
5.231527041656109e-16
],
[
0,
0,
7.934042
]
] | {
"object": {
"material_id": "mp-1212911",
"formation_energy_per_atom": -1.012326448333334,
"band_gap": 0,
"pretty_formula": "Dy5(GeSb)2",
"e_above_hull": 0,
"elements": "['Dy', 'Ge', 'Sb']",
"spacegroup.number": 64
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.375207
],
[
0.3333333333333333,
0.6666666666666666,
0.624793
],
[
0.6666666666666666,
0.3333333333333333,
0.732747
],
[
0.3333333333333333,
0.6666666666666666,
0.267253
]
] | [
12,
4,
4,
15,
15
] | [
[
3.64684936,
0,
2.233051197848287e-16
],
[
-1.8234240356225113,
3.1582645615664506,
2.233051197848287e-16
],
[
0,
0,
6.224063
]
] | {
"object": {
"material_id": "mp-1017628",
"formation_energy_per_atom": -0.4725459113333329,
"band_gap": 0.8476000000000008,
"pretty_formula": "Mg(BeP)2",
"e_above_hull": 0,
"elements": "['Be', 'Mg', 'P']",
"spacegroup.number": 164
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
61,
61,
12,
32
] | [
[
4.55941897055809,
0,
2.6323817700000003
],
[
1.5198063235193635,
4.298661429802951,
2.6323817700000003
],
[
0,
0,
5.26476354
]
] | {
"object": {
"material_id": "mp-1186475",
"formation_energy_per_atom": -0.3773666224999994,
"band_gap": 0,
"pretty_formula": "Pm2MgGe",
"e_above_hull": 0,
"elements": "['Ge', 'Mg', 'Pm']",
"spacegroup.number": 225
}
} |
[
[
0.978526,
0.784142,
0.429654
],
[
0.429654,
0.978526,
0.784142
],
[
0.784142,
0.429654,
0.978526
],
[
0.93277,
0.276712,
0.475479
],
[
0.475479,
0.93277,
0.276712
],
[
0.276712,
0.475479,
0.93277
],
[
0.523659,
... | [
47,
47,
47,
47,
47,
47,
51,
33,
16,
16,
16,
16,
16,
16
] | [
[
6.897710673404398,
0,
-1.4817975765971971
],
[
-1.8339315256125777,
6.649444164241195,
-1.4817975765971971
],
[
0,
0,
7.05507947
]
] | {
"object": {
"material_id": "mp-1229145",
"formation_energy_per_atom": -0.3277327624107141,
"band_gap": 1.4419999999999995,
"pretty_formula": "Ag6SbAsS6",
"e_above_hull": 0.0045643889285726,
"elements": "['Ag', 'As', 'S', 'Sb']",
"spacegroup.number": 146
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | [
28,
47,
9,
9,
9
] | [
[
4.003954,
0,
2.451714725016621e-16
],
[
-2.451714725016621e-16,
4.003954,
2.451714725016621e-16
],
[
0,
0,
4.003954
]
] | {
"object": {
"material_id": "mp-998365",
"formation_energy_per_atom": -1.8334968648333336,
"band_gap": 1.9448000000000003,
"pretty_formula": "NiAgF3",
"e_above_hull": 0.0517292980000041,
"elements": "['Ag', 'F', 'Ni']",
"spacegroup.number": 221
}
} |
[
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.362454,
0.313947,
0.43577
],
[
0.073316,
0.637546,
0.951493
],
[
0.878177,
0.926684,
0.56423
],
[
0.686053,
0.121823,
0.048507
]
] | [
80,
80,
32,
34,
34,
34,
34
] | [
[
5.322289361764898,
0,
-4.779554869756244
],
[
-1.058767458641332,
5.215915597369073,
-4.779554869756244
],
[
0,
0,
7.15338443
]
] | {
"object": {
"material_id": "mp-3167",
"formation_energy_per_atom": -0.5041013620535709,
"band_gap": 0.6279000000000001,
"pretty_formula": "Hg2GeSe4",
"e_above_hull": 0,
"elements": "['Ge', 'Hg', 'Se']",
"spacegroup.number": 82
}
} |
[
[
0.803883,
0.14049,
0.633823
],
[
0.196117,
0.85951,
0.366177
],
[
0.22135,
0.274527,
0.967899
],
[
0.77865,
0.725473,
0.032101
],
[
0.250325,
0.789274,
0.777298
],
[
0.749675,
0.210726,
0.222702
],
[
0.976283,
... | [
55,
55,
55,
55,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
7.608023120762577,
0,
0.324867782148459
],
[
0.5352213401452086,
7.726081104496618,
0.655245111804714
],
[
0,
0,
10.45290936
]
] | {
"object": {
"material_id": "mp-569060",
"formation_energy_per_atom": -0.9413291901142689,
"band_gap": 1.5158,
"pretty_formula": "Cs2PSe5",
"e_above_hull": 0,
"elements": "['Cs', 'P', 'Se']",
"spacegroup.number": 2
}
} |
[
[
0.691002,
0.308998,
0.062427
],
[
0.308998,
0.691002,
0.937573
],
[
0.308998,
0.691002,
0.562427
],
[
0.691002,
0.308998,
0.437573
],
[
0.156498,
0.843502,
0.75
],
[
0.843502,
0.156498,
0.25
],
[
0.949564,
0.05... | [
3,
3,
3,
3,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32
] | [
[
9.59382009,
0,
5.874520532407035e-16
],
[
-8.5618534364726,
4.328515871710527,
5.874520532407035e-16
],
[
0,
0,
6.880558
]
] | {
"object": {
"material_id": "mp-3770",
"formation_energy_per_atom": -0.6329587752380955,
"band_gap": 0,
"pretty_formula": "Li2Ce2Ge3",
"e_above_hull": 0.0411517450420149,
"elements": "['Ce', 'Ge', 'Li']",
"spacegroup.number": 63
}
} |
[
[
0.653005,
0.653005,
0.653005
],
[
0.346995,
0.346995,
0.346995
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.900063,
0.900063,
0.900063
],
[
0.099937,
0.099937,
0.099937
],
[
0.688144,
0.3... | [
66,
66,
31,
31,
31,
31,
31,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
[
6.50973757453376,
0,
0.7624679150518969
],
[
0.6783747695943035,
6.474294630403729,
0.7624679150518969
],
[
0,
0,
6.55423769
]
] | {
"object": {
"material_id": "mp-1189362",
"formation_energy_per_atom": -0.2132543825,
"band_gap": 0,
"pretty_formula": "Dy2Ga5Cu12",
"e_above_hull": 0.0153477215789479,
"elements": "['Cu', 'Dy', 'Ga']",
"spacegroup.number": 166
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
11,
11,
11,
81
] | [
[
4.830065540480583,
0,
2.7886396400000004
],
[
1.6100218468268612,
4.553829462999049,
2.7886396400000004
],
[
0,
0,
5.57727928
]
] | {
"object": {
"material_id": "mp-982873",
"formation_energy_per_atom": -0.0781032382471265,
"band_gap": 0,
"pretty_formula": "Na3Tl",
"e_above_hull": 0.005980425549569,
"elements": "['Na', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.650247,
0.650247,
0.069152
],
[
0.349753,
0.349753,
0.930848
],
[
0.710294,
0.710294,
0.660089
],
[
0.289706,
0.289706,
0.339911
],
[
0.167147,
0.167147,
0.517652
],
[
... | [
55,
49,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
9.671889356533486,
0,
1.9895867064547559
],
[
8.87203193801171,
3.8512975756134287,
1.9895867064547559
],
[
0,
0,
9.46527776
]
] | {
"object": {
"material_id": "mp-22007",
"formation_energy_per_atom": -0.9430174866379316,
"band_gap": 1.5399000000000005,
"pretty_formula": "CsIn5S8",
"e_above_hull": 0,
"elements": "['Cs', 'In', 'S']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.297678,
0.702322,
0.25
],
[
0.702322,
0.297678,
0.75
],
[
0.063191,
0.936809,
0.75
],
[
0.936809,
0.063191,
0.25
],
[
0.648425,
0.351575,
0.063013
],
[
0.648425,
0.... | [
29,
29,
83,
83,
16,
16,
17,
17,
17,
17
] | [
[
6.82319842,
0,
4.1780040525001387e-16
],
[
-5.615493318016455,
3.8758575146673073,
4.1780040525001387e-16
],
[
0,
0,
8.484032
]
] | {
"object": {
"material_id": "mp-554238",
"formation_energy_per_atom": -0.9153384976250006,
"band_gap": 0.6787999999999998,
"pretty_formula": "CuBiSCl2",
"e_above_hull": 0.0370040073125013,
"elements": "['Cu', 'Bi', 'S', 'Cl']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0.496008,
0.795959
],
[
0.5,
0.496008,
0.204041
],
[
0.5,
0.499731,
0.5
],
[
0,
0.930336,
0
],
[
0,
0.999724,
0.640165
],
[
0,
0.999724,
0.359835
],
[
0,
0.499774,
0.623286
],
[
0.5,
0.9983... | [
56,
56,
57,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.945802,
0,
2.4161068946846125e-16
],
[
-2.434226156401397e-16,
3.975393,
2.434226156401397e-16
],
[
0,
0,
12.853572
]
] | {
"object": {
"material_id": "mp-1228434",
"formation_energy_per_atom": -2.195660827948718,
"band_gap": 0,
"pretty_formula": "Ba2LaTlCu2O7",
"e_above_hull": 0,
"elements": "['Ba', 'Cu', 'La', 'O', 'Tl']",
"spacegroup.number": 25
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
61,
68,
68,
68
] | [
[
5.004403,
0,
3.0643130577967057e-16
],
[
-3.0643130577967057e-16,
5.004403,
3.0643130577967057e-16
],
[
0,
0,
5.004403
]
] | {
"object": {
"material_id": "mp-1186551",
"formation_energy_per_atom": 0.0249377556249994,
"band_gap": 0,
"pretty_formula": "PmEr3",
"e_above_hull": 0.0249377556249994,
"elements": "['Er', 'Pm']",
"spacegroup.number": 221
}
} |
[
[
0.75,
0.867956,
0.820239
],
[
0.25,
0.367956,
0.679761
],
[
0.25,
0.132044,
0.179761
],
[
0.75,
0.632044,
0.320239
],
[
0.75,
0.377064,
0.963922
],
[
0.25,
0.877064,
0.536078
],
[
0.25,
0.622936,
0.036078
... | [
39,
39,
39,
39,
28,
28,
28,
28
] | [
[
4.131245,
0,
2.5296579828717537e-16
],
[
-3.3564084644485373e-16,
5.481431,
3.3564084644485373e-16
],
[
0,
0,
7.145498
]
] | {
"object": {
"material_id": "mp-1364",
"formation_energy_per_atom": -0.431824902083334,
"band_gap": 0,
"pretty_formula": "YNi",
"e_above_hull": 0,
"elements": "['Y', 'Ni']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
60,
49,
29,
29
] | [
[
4.1517197755262965,
0,
2.3969965300000005
],
[
1.383906591842099,
3.9142789424812467,
2.3969965300000005
],
[
0,
0,
4.79399306
]
] | {
"object": {
"material_id": "mp-21360",
"formation_energy_per_atom": -0.2877790899999999,
"band_gap": 0,
"pretty_formula": "NdInCu2",
"e_above_hull": 0.0167167808333355,
"elements": "['Cu', 'In', 'Nd']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
68,
91,
43,
43
] | [
[
4.183146728917117,
0,
2.4151408900000004
],
[
1.3943822429723725,
3.94390855828749,
2.4151408900000004
],
[
0,
0,
4.83028178
]
] | {
"object": {
"material_id": "mp-863734",
"formation_energy_per_atom": -0.191332964999999,
"band_gap": 0,
"pretty_formula": "ErPaTc2",
"e_above_hull": 0,
"elements": "['Er', 'Pa', 'Tc']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.58347,
0.374158
],
[
0.75,
0.08347,
0.125842
],
[
0.25,
0.41653,
0.625842
],
[
0.25,
0.91653,
0.874158
],
[
0.991156,
0.266034,
0.377418
],
[
0.508844,
0.766034,
0.122582
],
[
0.491156,
0.733966,
0.... | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50
] | [
[
5.247078,
0,
3.212908638788248e-16
],
[
-4.2921163840688616e-16,
7.009558,
4.2921163840688616e-16
],
[
0,
0,
8.174314
]
] | {
"object": {
"material_id": "mp-1190274",
"formation_energy_per_atom": -0.0177814969999992,
"band_gap": 0,
"pretty_formula": "Co3Sn2",
"e_above_hull": 0.0689618136666672,
"elements": "['Co', 'Sn']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.753733,
0.246267,
0.246267
],
[
0.246267,
0.246267,
0.753733
],
[
0.246267,
0.753733,
0.753733
],
[
0.246267,
0.7537... | [
19,
19,
3,
21,
17,
17,
17,
17,
17,
17
] | [
[
6.200880836212364,
0,
3.580080220000001
],
[
2.066960278737455,
5.846246518153962,
3.580080220000001
],
[
0,
0,
7.16016044
]
] | {
"object": {
"material_id": "mp-1111932",
"formation_energy_per_atom": -2.3780431504333333,
"band_gap": 3.7888,
"pretty_formula": "K2LiScCl6",
"e_above_hull": 0.0089819865000002,
"elements": "['Cl', 'K', 'Li', 'Sc']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.615002,
0.615002,
0
],
[
0.384999,
0.384999,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
70,
14,
14,
79,
79
] | [
[
4.055851328193922,
0,
-4.259518290458061
],
[
-0.6487432824331223,
4.003631120609178,
-4.259518290458061
],
[
0,
0,
5.88161764
]
] | {
"object": {
"material_id": "mp-16251",
"formation_energy_per_atom": -0.5242971260000004,
"band_gap": 0,
"pretty_formula": "Yb(SiAu)2",
"e_above_hull": 0,
"elements": "['Au', 'Si', 'Yb']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
20,
89,
81,
81
] | [
[
4.957772140675799,
0,
2.8623710800000004
],
[
1.6525907135586,
4.674232400332805,
2.8623710800000004
],
[
0,
0,
5.72474216
]
] | {
"object": {
"material_id": "mp-1183500",
"formation_energy_per_atom": -0.4153703572916667,
"band_gap": 0,
"pretty_formula": "CaAcTl2",
"e_above_hull": 0,
"elements": "['Ac', 'Ca', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.306041,
0.918797,
0.875405
],
[
0.043392,
0.430635,
0.124595
],
[
0.180635,
0.556041,
0.887244
],
[
0.668797,
0.293392,
... | [
20,
20,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.75616135884291,
0,
-5.112031246647526
],
[
-0.73552716040373,
4.69894356932054,
-5.112031246647526
],
[
0,
0,
6.98240176
]
] | {
"object": {
"material_id": "mp-1095230",
"formation_energy_per_atom": -2.0946699987239583,
"band_gap": 3.2688,
"pretty_formula": "CaSeO4",
"e_above_hull": 0.0187048295833331,
"elements": "['Ca', 'O', 'Se']",
"spacegroup.number": 88
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.299646
],
[
0,
0.5,
0.700354
],
[
0.5,
0,
0.299646
],
[
0.5,
0,
0.700354
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | [
68,
49,
49,
49,
49,
49,
45
] | [
[
4.67364,
0,
2.8617791331835176e-16
],
[
-2.8617791331835176e-16,
4.67364,
2.8617791331835176e-16
],
[
0,
0,
7.485437
]
] | {
"object": {
"material_id": "mp-1206255",
"formation_energy_per_atom": -0.3821992114285716,
"band_gap": 0,
"pretty_formula": "ErIn5Rh",
"e_above_hull": 0,
"elements": "['Er', 'In', 'Rh']",
"spacegroup.number": 123
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
22,
22,
13,
74
] | [
[
3.89742231896483,
0,
2.2501778250000006
],
[
1.2991407729882767,
3.674525001183774,
2.2501778250000006
],
[
0,
0,
4.50035565
]
] | {
"object": {
"material_id": "mp-1187418",
"formation_energy_per_atom": -0.2539995716666663,
"band_gap": 0,
"pretty_formula": "Ti2AlW",
"e_above_hull": 0,
"elements": "['Al', 'Ti', 'W']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.627321,
0.627321,
0
],
[
0.372679,
0.372679,
0
]
] | [
68,
27,
27,
14,
14
] | [
[
3.623183773901025,
0,
-4.230772439856084
],
[
-0.4951475076434145,
3.5891906615745826,
-4.230772439856084
],
[
0,
0,
5.57017918
]
] | {
"object": {
"material_id": "mp-3239",
"formation_energy_per_atom": -0.80636972,
"band_gap": 0,
"pretty_formula": "Er(CoSi)2",
"e_above_hull": 0,
"elements": "['Er', 'Co', 'Si']",
"spacegroup.number": 139
}
} |
[
[
0.289001,
0.710999,
0.39602
],
[
0.710999,
0.289001,
0.60398
],
[
0.992693,
0.007307,
0.75
],
[
0.007307,
0.992693,
0.25
],
[
0.710999,
0.289001,
0.89602
],
[
0.289001,
0.710999,
0.10398
],
[
0,
0,
0.5
],... | [
57,
57,
57,
57,
57,
57,
30,
30,
28,
28,
28,
28,
28,
28
] | [
[
5.5408248,
0,
3.3927766779781367e-16
],
[
-3.893714330881084,
3.9420461912294127,
3.3927766779781367e-16
],
[
0,
0,
13.629493
]
] | {
"object": {
"material_id": "mp-18573",
"formation_energy_per_atom": -0.3481590399999997,
"band_gap": 0,
"pretty_formula": "La3ZnNi3",
"e_above_hull": 0.0065782069047628,
"elements": "['La', 'Ni', 'Zn']",
"spacegroup.number": 63
}
} |
[
[
0.654929,
0.654929,
0.473733
],
[
0.345071,
0.345071,
0.973733
],
[
0.316755,
0.970892,
0.495408
],
[
0.970892,
0.316755,
0.495408
],
[
0.683245,
0.029108,
0.995408
],
[
0.029108,
0.683245,
0.995408
],
[
0.35313,
... | [
19,
19,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7
] | [
[
5.88303524,
0,
3.60232013796854e-16
],
[
-2.796412159788343,
5.175923363774791,
3.60232013796854e-16
],
[
0,
0,
5.321506
]
] | {
"object": {
"material_id": "mp-1029404",
"formation_energy_per_atom": -0.2994755338333317,
"band_gap": 1.5723000000000005,
"pretty_formula": "KGe2N3",
"e_above_hull": 0,
"elements": "['K', 'Ge', 'N']",
"spacegroup.number": 36
}
} |
[
[
0.827741,
0.327741,
0.5
],
[
0.672259,
0.172259,
0.5
],
[
0.077741,
0.077741,
0
],
[
0.922259,
0.922259,
0
],
[
0.249997,
0.249997,
0
],
[
0.999997,
0.499997,
0.5
],
[
0.500003,
0.000003,
0.5
],
[
0... | [
60,
60,
60,
60,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | [
[
4.232809624773628,
0,
-18.169241376136323
],
[
-0.05592426096764667,
4.232440170470397,
-18.169241376136323
],
[
0,
0,
18.65577684
]
] | {
"object": {
"material_id": "mp-568049",
"formation_energy_per_atom": -0.4863792787500003,
"band_gap": 0,
"pretty_formula": "NdMgSi2",
"e_above_hull": 0,
"elements": "['Mg', 'Nd', 'Si']",
"spacegroup.number": 141
}
} |
[
[
0.87691,
0.87691,
0.87691
],
[
0.12309,
0.12309,
0.12309
],
[
0.37646,
0.37646,
0.37646
],
[
0.62354,
0.62354,
0.62354
],
[
0,
0,
0
],
[
0.252635,
0.252635,
0.252635
],
[
0.5,
0.5,
0.5
],
[
0.747365... | [
23,
23,
23,
23,
1,
6,
6,
6
] | [
[
2.891746439685487,
0,
9.186117094602562
],
[
1.41172437184694,
2.523733696206288,
9.186117094602562
],
[
0,
0,
9.63052124
]
] | {
"object": {
"material_id": "mp-1216447",
"formation_energy_per_atom": -0.4944385793750001,
"band_gap": 0,
"pretty_formula": "V4HC3",
"e_above_hull": 0.0074977428385416,
"elements": "['C', 'H', 'V']",
"spacegroup.number": 166
}
} |
[
[
0.387778,
0,
0
],
[
0.612222,
0.5,
0.5
],
[
0.125279,
0,
0.663703
],
[
0.125279,
0,
0.336297
],
[
0.874721,
0.5,
0.836297
],
[
0.874721,
0.5,
0.163703
],
[
0.632773,
0.5,
0
],
[
0.367227,
0,
... | [
20,
20,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
[
3.65127,
0,
2.235758059161378e-16
],
[
-2.532742868158806e-16,
4.136283,
2.532742868158806e-16
],
[
0,
0,
10.089055
]
] | {
"object": {
"material_id": "mp-7466",
"formation_energy_per_atom": -1.7233251491666663,
"band_gap": 0,
"pretty_formula": "CaCu2O3",
"e_above_hull": 0.0313145155555556,
"elements": "['Ca', 'Cu', 'O']",
"spacegroup.number": 59
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.418866
],
[
0.3333333333333333,
0.6666666666666666,
0.520437
],
[
0,
0,
0.093927
],
[
0,
0,
0.469664
],
[
0.3333333333333333,
0.6666666666666666,
0.281779
],
[
0.3333333333333333,
0.66... | [
52,
52,
42,
42,
74,
74,
34,
34,
16,
16,
16,
16
] | [
[
3.30389748,
0,
2.0230537367965032e-16
],
[
-1.6519482206406872,
2.8612594490315653,
2.0230537367965032e-16
],
[
0,
0,
37.623133
]
] | {
"object": {
"material_id": "mp-1030517",
"formation_energy_per_atom": -0.9084101264322916,
"band_gap": 0,
"pretty_formula": "TeMoWSeS2",
"e_above_hull": 0.0772489320833313,
"elements": "['Mo', 'S', 'Se', 'Te', 'W']",
"spacegroup.number": 156
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
30,
49,
46,
46
] | [
[
3.915971084889944,
0,
2.2608869600000006
],
[
1.3053236949633147,
3.6920129454081607,
2.2608869600000006
],
[
0,
0,
4.52177392
]
] | {
"object": {
"material_id": "mp-1187916",
"formation_energy_per_atom": -0.5150001499999997,
"band_gap": 0,
"pretty_formula": "ZnInPd2",
"e_above_hull": 0.0208641874999999,
"elements": "['In', 'Pd', 'Zn']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
21,
30,
45,
45
] | [
[
3.830629633383982,
0,
2.2116150500000002
],
[
1.2768765444613275,
3.611552253306603,
2.2116150500000002
],
[
0,
0,
4.4232301
]
] | {
"object": {
"material_id": "mp-867769",
"formation_energy_per_atom": -0.77527428375,
"band_gap": 0,
"pretty_formula": "ScZnRh2",
"e_above_hull": 0,
"elements": "['Sc', 'Zn', 'Rh']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.203089
],
[
0.5,
0.5,
0.796911
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.354899
],
[
0,
0,
0.645101
],
[
0,
0,
0.171502
],
[
0,
0,
0.828498
],
[
0,
0.5,
0.3719... | [
38,
38,
59,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.867038,
0,
2.367877854440591e-16
],
[
-2.367877854440591e-16,
3.867038,
2.367877854440591e-16
],
[
0,
0,
12.338726
]
] | {
"object": {
"material_id": "mp-1208792",
"formation_energy_per_atom": -2.205214128205128,
"band_gap": 0,
"pretty_formula": "Sr2PrTlCu2O7",
"e_above_hull": 0.0111373455254151,
"elements": "['Cu', 'O', 'Pr', 'Sr', 'Tl']",
"spacegroup.number": 123
}
} |
[
[
0.335161,
0.335161,
0.355159
],
[
0.664839,
0.664839,
0.644841
],
[
0.715799,
0.284201,
0
],
[
0.287548,
0.999501,
0.713527
],
[
0.000499,
0.712452,
0.286473
],
[
0.712452,
0.000499,
0.286473
],
[
0.999501,
0.2... | [
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
[
6.4308411769744565,
0,
0.7520927242804585
],
[
0.6988857377673278,
6.392751908921199,
0.7520927242804585
],
[
0,
0,
6.48733668
]
] | {
"object": {
"material_id": "mp-1227149",
"formation_energy_per_atom": -0.009502433499999,
"band_gap": 0,
"pretty_formula": "Ce2Fe17C",
"e_above_hull": 0.0282233299999994,
"elements": "['C', 'Ce', 'Fe']",
"spacegroup.number": 12
}
} |
[
[
0.712001,
0.5,
0.212001
],
[
0,
0.34905,
0.34905
],
[
0.65095,
0,
0.65095
],
[
0.34905,
0,
0.34905
],
[
0.5,
0.712001,
0.212001
],
[
0,
0.5,
0
],
[
0.287999,
0.5,
0.787999
],
[
0,
0.65095,
0... | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
23
] | [
[
5.4483822390761345,
0,
-0.782406506511427
],
[
-4.09222936627389,
3.5970165188508476,
-0.782406506511427
],
[
0,
0,
5.5042737
]
] | {
"object": {
"material_id": "mp-571438",
"formation_energy_per_atom": -0.1024867307692311,
"band_gap": 0,
"pretty_formula": "Be12V",
"e_above_hull": 0,
"elements": "['Be', 'V']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0
],
[
0.144233,
0.144233,
0.144233
],
[
0.563176,
0.563176,
0.563176
],
[
0.855767,
0.855767,
0.855767
],
[
0.436824,
0.436824,
0.436824
],
[
0.253182,
0.253182,
0.253182
],
[
0.746818,
0.746818,
0.7... | [
20,
29,
29,
29,
29,
33,
33
] | [
[
4.016949612468743,
0,
6.808086394152644
],
[
1.858759801298087,
3.561024598369278,
6.808086394152644
],
[
0,
0,
7.90480383
]
] | {
"object": {
"material_id": "mp-28006",
"formation_energy_per_atom": -0.3437835042857138,
"band_gap": 0,
"pretty_formula": "Ca(Cu2As)2",
"e_above_hull": 0.004055782857141,
"elements": "['Ca', 'Cu', 'As']",
"spacegroup.number": 166
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.388524
],
[
0.3333333333333333,
0.6666666666666666,
0.888524
],
[
0.3333333333333333,
0.6666666666666666,
0.611476
],
[
0.6666666666666666,
0.3333333333333333,
0.111476
],
[
0,
0,
0.75
],
[
... | [
40,
40,
40,
40,
28,
28,
33,
33,
33,
33
] | [
[
3.94980708,
0,
2.418559298885777e-16
],
[
-1.974902615226589,
3.4206338052456453,
2.418559298885777e-16
],
[
0,
0,
13.164526
]
] | {
"object": {
"material_id": "mp-8786",
"formation_energy_per_atom": -1.01279629,
"band_gap": 0,
"pretty_formula": "Zr2NiAs2",
"e_above_hull": 0,
"elements": "['Zr', 'Ni', 'As']",
"spacegroup.number": 194
}
} |
[
[
0.508501,
0.540328,
0.250853
],
[
0.008552,
0.955896,
0.74941
],
[
0.501499,
0.003154,
0.998754
],
[
0.000247,
0.493753,
0.999675
],
[
0.001084,
0.497774,
0.498733
],
[
0.499309,
0.007196,
0.498971
],
[
0.70335,
... | [
20,
20,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.518684534350798,
0,
0.0022670558709041158
],
[
0.0007216840225828218,
5.582996304089868,
0.020243149047514716
],
[
0,
0,
7.81652504
]
] | {
"object": {
"material_id": "mvc-2131",
"formation_energy_per_atom": -2.441239969444446,
"band_gap": 1.1785,
"pretty_formula": "Ca(WO3)2",
"e_above_hull": 0.0549492461111071,
"elements": "['Ca', 'O', 'W']",
"spacegroup.number": 1
}
} |
[
[
0.552075,
0.097379,
0.045304
],
[
0.447925,
0.493229,
0.545304
],
[
0.969252,
0.493208,
0.023956
],
[
0.030748,
0.054704,
0.523956
],
[
0.751278,
0.913775,
0.662498
],
[
0.248722,
0.91122,
0.162498
],
[
0.153793,
... | [
73,
73,
73,
73,
73,
73,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14
] | [
[
6.166911677041491,
0,
-3.852160961770382
],
[
-1.5608121723125867,
5.529793727481008,
-4.455916336971665
],
[
0,
0,
7.2711721
]
] | {
"object": {
"material_id": "mp-1105570",
"formation_energy_per_atom": -0.5475550020881236,
"band_gap": 0,
"pretty_formula": "TaMnSi",
"e_above_hull": 0,
"elements": "['Mn', 'Si', 'Ta']",
"spacegroup.number": 46
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
57,
57,
57,
67
] | [
[
4.780735703323909,
0,
-4.306368379451545
],
[
-0.9471558074769597,
4.685971589905195,
-4.306368379451545
],
[
0,
0,
6.43430202
]
] | {
"object": {
"material_id": "mp-1185606",
"formation_energy_per_atom": 0.0327618987499995,
"band_gap": 0,
"pretty_formula": "La3Ho",
"e_above_hull": 0.0327618987499995,
"elements": "['Ho', 'La']",
"spacegroup.number": 139
}
} |
[
[
0.6809,
0.68851,
0.158267
],
[
0.68851,
0.6809,
0.658267
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3191,
0.31149,
0.841733
],
[
0.31149,
0.3191,
0.341733
],
[
0.911216,
0.413836,
0.888639
],
[
0.920636,
... | [
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.371505793926234,
0,
2.1665818086838367
],
[
3.7972119532686537,
5.116372490738846,
2.1665818086838367
],
[
0,
0,
8.30862702
]
] | {
"object": {
"material_id": "mp-753707",
"formation_energy_per_atom": -1.5324326750000008,
"band_gap": 0,
"pretty_formula": "Bi3O5",
"e_above_hull": 0.0594333296875104,
"elements": "['Bi', 'O']",
"spacegroup.number": 15
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
12,
50
] | [
[
3.2132715147176407,
0,
4.215251394297878
],
[
1.4234285449310664,
2.8807924265332323,
4.215251394297878
],
[
0,
0,
5.30032578
]
] | {
"object": {
"material_id": "mp-1094247",
"formation_energy_per_atom": -0.1094896974999999,
"band_gap": 0,
"pretty_formula": "MgSn",
"e_above_hull": 0.0308623987499996,
"elements": "['Mg', 'Sn']",
"spacegroup.number": 166
}
} |
[
[
0.041084,
0.825215,
0.284131
],
[
0.958916,
0.243048,
0.784131
],
[
0.479489,
0.240323,
0.260834
],
[
0.520511,
0.781344,
0.760834
],
[
0.748513,
0.678919,
0.430405
],
[
0.251487,
0.681892,
0.930405
],
[
0,
0.9... | [
21,
21,
21,
21,
21,
21,
47,
47,
47,
47,
47,
47,
50,
50,
50,
50,
50,
50
] | [
[
7.494927767618447,
0,
-3.826255591814787
],
[
-1.8800326978071826,
6.222231364848491,
-5.3444820135522475
],
[
0,
0,
8.41511581
]
] | {
"object": {
"material_id": "mp-1208999",
"formation_energy_per_atom": -0.4607332972222219,
"band_gap": 0,
"pretty_formula": "ScAgSn",
"e_above_hull": 0,
"elements": "['Ag', 'Sc', 'Sn']",
"spacegroup.number": 46
}
} |
[
[
0.664152,
0.664152,
0.335615
],
[
0.335145,
0.335145,
0.655274
],
[
0.000635,
0.000635,
0.005405
],
[
0.4996,
0.4996,
0.245597
],
[
0.164544,
0.164544,
0.590751
],
[
0.835927,
0.835927,
0.917357
]
] | [
48,
49,
47,
52,
52,
52
] | [
[
7.360677095454318,
0,
3.2987069975107826
],
[
5.893691013732883,
4.409532122367415,
3.2987069975107826
],
[
0,
0,
6.60724511
]
] | {
"object": {
"material_id": "mp-1226727",
"formation_energy_per_atom": -0.540388806111111,
"band_gap": 0.0049999999999998,
"pretty_formula": "CdInAgTe3",
"e_above_hull": 0.0143576216666669,
"elements": "['Ag', 'Cd', 'In', 'Te']",
"spacegroup.number": 8
}
} |
[
[
0.750569,
0.750569,
0.246107
],
[
0.247912,
0.247912,
0.768091
],
[
0.000897,
0.000897,
0.500054
],
[
0.500258,
0.500258,
0.999191
],
[
0.298278,
0.780144,
0.177195
],
[
0.236488,
0.682603,
0.803646
],
[
0.682603,
... | [
56,
38,
20,
74,
8,
8,
8,
8,
8,
8
] | [
[
5.147693355590524,
0,
2.9449830671206443
],
[
1.6982038324386668,
4.859511356780788,
2.9449830671206443
],
[
0,
0,
5.98633769
]
] | {
"object": {
"material_id": "mp-1227701",
"formation_energy_per_atom": -3.027073414666666,
"band_gap": 3.4249,
"pretty_formula": "BaSrCaWO6",
"e_above_hull": 0.0141435830000009,
"elements": "['Ba', 'Ca', 'O', 'Sr', 'W']",
"spacegroup.number": 8
}
} |
[
[
0.002372,
0.25,
0.312279
],
[
0.502372,
0.25,
0.187721
],
[
0.997628,
0.75,
0.687721
],
[
0.497628,
0.75,
0.812279
],
[
0.345848,
0.25,
0.554382
],
[
0.845848,
0.25,
0.945618
],
[
0.654152,
0.75,
0.445618
... | [
12,
12,
12,
12,
28,
28,
28,
28,
32,
32,
32,
32
] | [
[
6.479755,
0,
3.9677056100045286e-16
],
[
-2.5145084896429014e-16,
4.106504,
2.5145084896429014e-16
],
[
0,
0,
6.938881
]
] | {
"object": {
"material_id": "mp-1102387",
"formation_energy_per_atom": -0.3686127716666665,
"band_gap": 0,
"pretty_formula": "MgNiGe",
"e_above_hull": 0,
"elements": "['Ge', 'Mg', 'Ni']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0
],
[
0.259785,
0.498152,
0.757575
],
[
0.740215,
0.501848,
0.242425
],
[
0.972343,
0.724097,
0.58671
],
[
0.027657,
0.275903,
0.41329
],
[
0.429527,
0.728264,
0.702799
],
[
0.606045,
0.216067,
0.980... | [
75,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
[
6.7652967214063535,
0,
0.18687699995207044
],
[
3.208313115981875,
6.080703047794693,
2.244798333013736
],
[
0,
0,
11.30611781
]
] | {
"object": {
"material_id": "mp-28633",
"formation_energy_per_atom": -1.0854788896666672,
"band_gap": 0.8927,
"pretty_formula": "Re(TeCl6)2",
"e_above_hull": 0.0144409470185178,
"elements": "['Cl', 'Re', 'Te']",
"spacegroup.number": 2
}
} |
[
[
0.655906,
0.309376,
0.348859
],
[
0.340526,
0.695228,
0.655863
],
[
0.008288,
0.001122,
0.995325
],
[
0.251374,
0.502303,
0.248656
],
[
0.751296,
0.50102,
0.750084
]
] | [
83,
83,
52,
8,
8
] | [
[
4.031570517912218,
0,
-0.0010320089276681073
],
[
-1.9655133139797532,
6.451169080523813,
2.0403841665741154
],
[
0,
0,
4.01631068
]
] | {
"object": {
"material_id": "mp-755419",
"formation_energy_per_atom": -1.265789202,
"band_gap": 0,
"pretty_formula": "Bi2TeO2",
"e_above_hull": 0,
"elements": "['Bi', 'O', 'Te']",
"spacegroup.number": 42
}
} |
[
[
0.48826,
0.544814,
0.75
],
[
0.51174,
0.455186,
0.25
],
[
0.01174,
0.044814,
0.75
],
[
0.98826,
0.955186,
0.25
],
[
0.633254,
0.336992,
0.939521
],
[
0.366746,
0.663008,
0.439521
],
[
0.866746,
0.836992,
0.... | [
83,
83,
83,
83,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
[
6.788165,
0,
4.1565522696670464e-16
],
[
-5.127101390723112e-16,
8.373192,
5.127101390723112e-16
],
[
0,
0,
8.815092
]
] | {
"object": {
"material_id": "mp-22908",
"formation_energy_per_atom": -1.3919113037500002,
"band_gap": 3.426,
"pretty_formula": "BiCl3",
"e_above_hull": 0,
"elements": "['Bi', 'Cl']",
"spacegroup.number": 62
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
12,
12,
46,
78
] | [
[
3.8912569542114777,
0,
2.2466182500000005
],
[
1.297085651403826,
3.668712239549662,
2.2466182500000005
],
[
0,
0,
4.4932365
]
] | {
"object": {
"material_id": "mp-864975",
"formation_energy_per_atom": -0.8087740025000003,
"band_gap": 0,
"pretty_formula": "Mg2PdPt",
"e_above_hull": 0,
"elements": "['Mg', 'Pd', 'Pt']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
]
] | [
90,
48,
48
] | [
[
5.15013857,
0,
3.1535503574579134e-16
],
[
-2.575069855598823,
4.460150505194629,
3.1535503574579134e-16
],
[
0,
0,
3.377969
]
] | {
"object": {
"material_id": "mp-1210",
"formation_energy_per_atom": -0.1792344966666667,
"band_gap": 0,
"pretty_formula": "ThCd2",
"e_above_hull": 0,
"elements": "['Th', 'Cd']",
"spacegroup.number": 191
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.069315,
0.771301,
0.746518
],
[
0.569315,
0.228699,
0.753482
],
[
0.430685,
0.771301,
0.246518
],
[
0.930685,
0.228699,
0.253482
],
[
0.5,
0.5,
0
],
[
0,
0.5,
... | [
11,
11,
57,
57,
57,
57,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.020852,
0,
3.6867085649699696e-16
],
[
-2.8489652150819145e-16,
4.652713283643047,
3.1720437658701277
],
[
0,
0,
9.82039196
]
] | {
"object": {
"material_id": "mp-11914",
"formation_energy_per_atom": -2.7035084741551723,
"band_gap": 0,
"pretty_formula": "NaLa2IrO6",
"e_above_hull": 0,
"elements": "['Ir', 'La', 'Na', 'O']",
"spacegroup.number": 14
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
70,
70,
50,
80
] | [
[
4.645574875655041,
0,
2.6821239050000005
],
[
1.5485249585516805,
4.379889996114042,
2.6821239050000005
],
[
0,
0,
5.36424781
]
] | {
"object": {
"material_id": "mp-864789",
"formation_energy_per_atom": -0.7204221424999999,
"band_gap": 0.0269999999999996,
"pretty_formula": "Yb2SnHg",
"e_above_hull": 0,
"elements": "['Yb', 'Sn', 'Hg']",
"spacegroup.number": 225
}
} |
[
[
0.091069,
0.37024,
0.763381
],
[
0.62976,
0.908931,
0.736619
],
[
0.908931,
0.62976,
0.236619
],
[
0.37024,
0.091069,
0.263381
],
[
0.986517,
0.013483,
0.75
],
[
0.013483,
0.986517,
0.25
],
[
0.293098,
0.706902... | [
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
[
7.910434668028083,
0,
2.6681815006503555
],
[
-1.5768162419147196,
7.751685441010523,
2.6681815006503555
],
[
0,
0,
5.88265893
]
] | {
"object": {
"material_id": "mp-17534",
"formation_energy_per_atom": -0.7726960409999997,
"band_gap": 0,
"pretty_formula": "Ho2Ge5Rh3",
"e_above_hull": 0,
"elements": "['Ge', 'Ho', 'Rh']",
"spacegroup.number": 15
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.785526,
0.214474,
0.785526
],
[
0.214474,
0.785526,
0.785526
],
[
0.785526,
0.214474,
0.214474
],
[
0.214474,
0.2144... | [
56,
56,
56,
74,
8,
8,
8,
8,
8,
8
] | [
[
5.564905112990863,
0,
3.212899465000001
],
[
1.8549683709969547,
5.24664285607404,
3.212899465000001
],
[
0,
0,
6.42579893
]
] | {
"object": {
"material_id": "mp-22086",
"formation_energy_per_atom": -2.797659203,
"band_gap": 2.987,
"pretty_formula": "Ba3WO6",
"e_above_hull": 0.0675163769999995,
"elements": "['Ba', 'O', 'W']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.332237
],
[
0,
0,
0.667763
],
[
0.5,
0.5,
0.167763
],
[
0.5,
0.5,
0.832237
],
[
0.201655,
0.798345,
0.173403
],
[
0.201655,
0.798345,
0.826597
],
... | [
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
[
7.888207,
0,
4.830133726780873e-16
],
[
-4.830133726780873e-16,
7.888207,
4.830133726780873e-16
],
[
0,
0,
15.268682
]
] | {
"object": {
"material_id": "mp-754224",
"formation_energy_per_atom": -1.9718768653703704,
"band_gap": 3.7641,
"pretty_formula": "BaSr2I6",
"e_above_hull": 0.0198092641666667,
"elements": "['Ba', 'I', 'Sr']",
"spacegroup.number": 136
}
} |
[
[
0.648298,
0.648298,
0
],
[
0.351702,
0.351702,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.855364,
0.855364,
0
],
[
0.144636,
0.144636,
0
]
] | [
37,
37,
12,
9,
9,
9,
9
] | [
[
3.973838834708302,
0,
-6.470545786732369
],
[
-0.3172618617634935,
3.9611538717028143,
-6.470545786732369
],
[
0,
0,
7.59337592
]
] | {
"object": {
"material_id": "mp-8861",
"formation_energy_per_atom": -3.344638556428571,
"band_gap": 6.248799999999999,
"pretty_formula": "Rb2MgF4",
"e_above_hull": 0,
"elements": "['Rb', 'Mg', 'F']",
"spacegroup.number": 139
}
} |
[
[
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
]
] | [
63,
30,
30,
30,
30,
30
] | [
[
5.45044043,
0,
3.3374322132714117e-16
],
[
-2.725220646688888,
4.720219624958056,
3.3374322132714117e-16
],
[
0,
0,
4.276527
]
] | {
"object": {
"material_id": "mp-2436",
"formation_energy_per_atom": -0.2610246158333336,
"band_gap": 0,
"pretty_formula": "EuZn5",
"e_above_hull": 0,
"elements": "['Eu', 'Zn']",
"spacegroup.number": 191
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.114018,
0.614018,
0
],
[
0.885982,
0.385982,
0
],
[
0.614018,
0.885982,
0
],
[
0.385982,
0.114018,
0
],
[
0.677322,
0.177322,
0.5
],
[
0.322678,
0.822678,
0.5... | [
25,
25,
5,
5,
5,
5,
42,
42,
42,
42
] | [
[
5.793464,
0,
3.547473571787711e-16
],
[
-3.547473571787711e-16,
5.793464,
3.547473571787711e-16
],
[
0,
0,
3.137353
]
] | {
"object": {
"material_id": "mp-1092278",
"formation_energy_per_atom": -0.4620053062528725,
"band_gap": 0,
"pretty_formula": "Mn(BMo)2",
"e_above_hull": 0,
"elements": "['B', 'Mn', 'Mo']",
"spacegroup.number": 127
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.737551,
0.737551,
0.737551
],
[
0.262449,
0.262449,
0.262449
]
] | [
66,
81,
52,
52
] | [
[
4.297074063816284,
0,
7.487744202306717
],
[
1.9958817810506064,
3.805430517824869,
7.487744202306717
],
[
0,
0,
8.63314254
]
] | {
"object": {
"material_id": "mp-1007908",
"formation_energy_per_atom": -1.261337308333334,
"band_gap": 0.8361999999999998,
"pretty_formula": "DyTlTe2",
"e_above_hull": 0,
"elements": "['Dy', 'Tl', 'Te']",
"spacegroup.number": 166
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.74259906,
0.25740094,
0.25740094
],
[
0.25740094,
0.74259906,
0.74259906
],
[
0.74259906,
0.25740094,
0.74259906
],
[
0.... | [
38,
38,
31,
83,
8,
8,
8,
8,
8,
8
] | [
[
5.013909985810075,
0,
2.8947822800000003
],
[
1.6713033286033587,
4.727159668300334,
2.8947822800000003
],
[
0,
0,
5.78956456
]
] | {
"object": {
"material_id": "mp-1523254",
"formation_energy_per_atom": -2.328042178083334,
"band_gap": 0,
"pretty_formula": "Sr2GaBiO6",
"e_above_hull": 0.0695460125624993,
"elements": "['Bi', 'Ga', 'O', 'Sr']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.759419,
0.759419
],
[
0.5,
0,
0.240581
],
[
0.5,
0.240581,
0
],
[
0,
0.391499,
0.391499
],
[
0,
0,
0.608501
],
[
0,
0.608501,
0
],
[
0,
0,
0
],
[
0.5,
0.6666666666666666,
0.3333333333... | [
40,
40,
40,
40,
40,
40,
26,
50,
50
] | [
[
3.480788,
0,
2.1313679413552587e-16
],
[
-4.261713616750966e-16,
6.959906512993195,
-4.018303103566188
],
[
0,
0,
8.0366074
]
] | {
"object": {
"material_id": "mp-1207263",
"formation_energy_per_atom": -0.3961356166666674,
"band_gap": 0,
"pretty_formula": "Zr6FeSn2",
"e_above_hull": 0,
"elements": "['Fe', 'Sn', 'Zr']",
"spacegroup.number": 189
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
38,
89,
79,
79
] | [
[
4.754983779349954,
0,
2.7452911650000003
],
[
1.5849945931166514,
4.483041699747187,
2.7452911650000003
],
[
0,
0,
5.49058233
]
] | {
"object": {
"material_id": "mp-1187150",
"formation_energy_per_atom": -0.7642005747916669,
"band_gap": 0,
"pretty_formula": "SrAcAu2",
"e_above_hull": 0,
"elements": "['Ac', 'Au', 'Sr']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
57,
8,
9
] | [
[
3.5317465736389737,
0,
2.0390548350000004
],
[
1.177248857879658,
3.329762602203297,
2.0390548350000004
],
[
0,
0,
4.07810967
]
] | {
"object": {
"material_id": "mp-35555",
"formation_energy_per_atom": -4.196300507499999,
"band_gap": 4.764,
"pretty_formula": "LaOF",
"e_above_hull": 0.0611050650000013,
"elements": "['F', 'La', 'O']",
"spacegroup.number": 216
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
24,
31,
31,
31,
31
] | [
[
4.632001437267138,
0,
-1.6376598129702897
],
[
-2.316000717863437,
4.011430915484009,
-1.6376598129702897
],
[
0,
0,
4.91297944
]
] | {
"object": {
"material_id": "mp-1070544",
"formation_energy_per_atom": -0.1563278359999991,
"band_gap": 0,
"pretty_formula": "CrGa4",
"e_above_hull": 0,
"elements": "['Cr', 'Ga']",
"spacegroup.number": 229
}
} |
[
[
0,
0,
0
],
[
0,
0.289879,
0.289879
],
[
0,
0.710121,
0.710121
],
[
0.289879,
0,
0.289879
],
[
0.710121,
0,
0.710121
],
[
0.289879,
0.289879,
0
],
[
0.710121,
0.710121,
0
]
] | [
45,
9,
9,
9,
9,
9,
9
] | [
[
5.269990633074541,
0,
-1.8632230562536192
],
[
-2.634995315661065,
4.5639457664544665,
-1.8632230562536192
],
[
0,
0,
5.58966917
]
] | {
"object": {
"material_id": "mp-1025250",
"formation_energy_per_atom": -1.6087025535714292,
"band_gap": 0.8822999999999999,
"pretty_formula": "RhF6",
"e_above_hull": 0,
"elements": "['F', 'Rh']",
"spacegroup.number": 229
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
]
] | [
3,
58,
81,
81
] | [
[
4.578365770419038,
0,
2.6433207100000002
],
[
1.5261219234730128,
4.316524644020898,
2.6433207100000002
],
[
0,
0,
5.28664142
]
] | {
"object": {
"material_id": "mp-867295",
"formation_energy_per_atom": -0.27614141375,
"band_gap": 0,
"pretty_formula": "LiCeTl2",
"e_above_hull": 0,
"elements": "['Ce', 'Li', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.757997,
0.242003,
0.242003
],
[
0.242003,
0.242003,
0.757997
],
[
0.242003,
0.757997,
0.757997
],
[
0.242003,
0.7579... | [
55,
55,
59,
29,
17,
17,
17,
17,
17,
17
] | [
[
6.55688844713545,
0,
3.7856213100000007
],
[
2.185629482378484,
6.1818937126042774,
3.7856213100000007
],
[
0,
0,
7.57124262
]
] | {
"object": {
"material_id": "mp-1112617",
"formation_energy_per_atom": -2.140874317086207,
"band_gap": 2.3993,
"pretty_formula": "Cs2PrCuCl6",
"e_above_hull": 0.0537056376458329,
"elements": "['Cl', 'Cs', 'Cu', 'Pr']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | [
37,
82,
17,
17,
17
] | [
[
5.723076,
0,
3.5043733523385187e-16
],
[
-3.5043733523385187e-16,
5.723076,
3.5043733523385187e-16
],
[
0,
0,
5.723076
]
] | {
"object": {
"material_id": "mp-1209191",
"formation_energy_per_atom": -1.8284093715,
"band_gap": 3.091,
"pretty_formula": "RbPbCl3",
"e_above_hull": 0.03835282,
"elements": "['Cl', 'Pb', 'Rb']",
"spacegroup.number": 221
}
} |
[
[
0.500001,
0.195462,
0.8705
],
[
0.500001,
0.8046,
0.129428
],
[
0.500001,
0.695348,
0.629595
],
[
0.500001,
0.304587,
0.370486
],
[
0.999999,
0.228527,
0.625868
],
[
0.000002,
0.771491,
0.374132
],
[
0,
0.27137... | [
20,
20,
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.785546999999603,
0,
-0.000001733683599638602
],
[
-0.0000024131199019879766,
5.350355990452879,
-0.00031961720617945677
],
[
0,
0,
10.314484
]
] | {
"object": {
"material_id": "mvc-3992",
"formation_energy_per_atom": -1.9519505272222213,
"band_gap": 0,
"pretty_formula": "Ca2Ni2O5",
"e_above_hull": 0.075429461111117,
"elements": "['Ca', 'Ni', 'O']",
"spacegroup.number": 55
}
} |
[
[
0,
0.118697,
0.169264
],
[
0.5,
0.123759,
0.658033
],
[
0.5,
0.64264,
0.328746
],
[
0,
0.637483,
0.848645
],
[
0.5,
0.50671,
0.677457
],
[
0,
0.503776,
0.157476
],
[
0.5,
0.011414,
0.331267
],
[
0,
... | [
48,
47,
47,
50,
16,
16,
16,
16
] | [
[
4.142784,
0,
2.5367235825794343e-16
],
[
-4.1815370070823254e-16,
6.8289681726905656,
0.014230624310959181
],
[
0,
0,
7.24521873
]
] | {
"object": {
"material_id": "mp-1226773",
"formation_energy_per_atom": -0.5409796426041669,
"band_gap": 0.0047999999999999,
"pretty_formula": "CdAg2SnS4",
"e_above_hull": 0.0347287520833314,
"elements": "['Ag', 'Cd', 'S', 'Sn']",
"spacegroup.number": 6
}
} |
[
[
0.709269,
0.709269,
0.709269
],
[
0.209269,
0.209269,
0.209269
],
[
0.998738,
0.998738,
0.998738
],
[
0.498738,
0.498738,
0.498738
],
[
0.615386,
0.293676,
0.886932
],
[
0.293676,
0.886932,
0.615386
],
[
0.886932,
... | [
11,
11,
48,
48,
9,
9,
9,
9,
9,
9
] | [
[
5.131975409126756,
0,
3.369243631877766
],
[
1.8184880485941117,
4.798986644803475,
3.369243631877766
],
[
0,
0,
6.13913532
]
] | {
"object": {
"material_id": "mp-4360",
"formation_energy_per_atom": -2.6736376008103444,
"band_gap": 3.482,
"pretty_formula": "NaCdF3",
"e_above_hull": 0,
"elements": "['Cd', 'F', 'Na']",
"spacegroup.number": 161
}
} |
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.23987,
0.738628,
0.23987
],
[
0.23987,
0.23987,
0.738628
],
... | [
3,
3,
3,
22,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.970731662210902,
0,
3.110627425941411
],
[
1.7229052820205952,
4.662592695796137,
3.110627425941411
],
[
0,
0,
5.86380147
]
] | {
"object": {
"material_id": "mp-757214",
"formation_energy_per_atom": -2.026782540555556,
"band_gap": 1.9304,
"pretty_formula": "Li3TiCo3O8",
"e_above_hull": 0.0750836028333346,
"elements": "['Co', 'Li', 'O', 'Ti']",
"spacegroup.number": 166
}
} |
[
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
41,
41,
41,
41,
41,
41,
49,
49
] | [
[
5.339965,
0,
3.269785522404448e-16
],
[
-3.269785522404448e-16,
5.339965,
3.269785522404448e-16
],
[
0,
0,
5.339965
]
] | {
"object": {
"material_id": "mp-22060",
"formation_energy_per_atom": 0.0322749112499991,
"band_gap": 0,
"pretty_formula": "Nb3In",
"e_above_hull": 0.0322749112499991,
"elements": "['Nb', 'In']",
"spacegroup.number": 223
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.