position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.5,
0.756327,
0.743673
],
[
0,
0.993673,
0.006327
],
[
0.25,
0.875,
0.375
],
[
0.75,
0.375,
0.375
],
[
0.75,
0.375,
0.875
],
[
0.25,
0.375,
0.375
]
] | [
65,
65,
25,
25,
13,
13
] | [
[
4.797600986767029,
0,
2.600859860754629
],
[
-3.1508734496352604,
4.452664232278688,
0.16499994691572314
],
[
0,
0,
5.45723806
]
] | {
"object": {
"material_id": "mp-1217485",
"formation_energy_per_atom": -0.224332822643678,
"band_gap": 0,
"pretty_formula": "TbMnAl",
"e_above_hull": 0.053119288189654,
"elements": "['Al', 'Mn', 'Tb']",
"spacegroup.number": 74
}
} |
[
[
0.486774,
0.05154,
0.75
],
[
0.986774,
0.44846,
0.25
],
[
0.513226,
0.94846,
0.25
],
[
0.013226,
0.55154,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.... | [
38,
38,
38,
38,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.949291,
0,
3.6428900901730777e-16
],
[
-3.7410596145629286e-16,
6.109614,
3.7410596145629286e-16
],
[
0,
0,
8.469878
]
] | {
"object": {
"material_id": "mp-20489",
"formation_energy_per_atom": -2.1561375228333333,
"band_gap": 0.7941000000000003,
"pretty_formula": "SrPbO3",
"e_above_hull": 0,
"elements": "['Sr', 'Pb', 'O']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.255817
],
[
0.5,
0,
0.744183
],
[
0,
0.5,
0.255817
],
[
0,
0.5,
0.744183
]
] | [
39,
92,
46,
46,
46,
46,
46,
46
] | [
[
4.129237,
0,
2.5284284374854097e-16
],
[
-2.5284284374854097e-16,
4.129237,
2.5284284374854097e-16
],
[
0,
0,
8.27753
]
] | {
"object": {
"material_id": "mp-1215718",
"formation_energy_per_atom": -0.7340878383333331,
"band_gap": 0,
"pretty_formula": "YUPd6",
"e_above_hull": 0,
"elements": "['Pd', 'U', 'Y']",
"spacegroup.number": 123
}
} |
[
[
0.868006,
0.634454,
0.233552
],
[
0.131994,
0.365546,
0.766448
],
[
0.599098,
0.865546,
0.733552
],
[
0.400902,
0.134454,
0.266448
],
[
0,
0.25,
0.25
],
[
0.753382,
0.138672,
0.614711
],
[
0.523961,
0.638672,
... | [
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
[
7.584386074729464,
0,
-1.943465401404842
],
[
-1.5406448155588994,
4.97708944111758,
-5.8442248540260024
],
[
0,
0,
7.82942973
]
] | {
"object": {
"material_id": "mp-21178",
"formation_energy_per_atom": -0.5064940544999985,
"band_gap": 0,
"pretty_formula": "U2Co3Si5",
"e_above_hull": 0.0123867069999992,
"elements": "['Co', 'Si', 'U']",
"spacegroup.number": 72
}
} |
[
[
0.99997,
0,
0.255212
],
[
0.999971,
0,
0.5
],
[
0.99997,
0,
0.744788
],
[
0.999971,
0,
0
],
[
0.6666666666666666,
0.6666666666666666,
0.145436
],
[
0.667103,
0.665738,
0.371132
],
[
0.667103,
0.665738,
0.62... | [
3,
3,
3,
60,
31,
31,
31,
31,
31,
31,
31,
31
] | [
[
4.34562283,
0,
2.6609265445305815e-16
],
[
2.1728105797786994,
3.756537270216848,
2.657277421600524e-16
],
[
0,
0,
13.771421
]
] | {
"object": {
"material_id": "mp-1222551",
"formation_energy_per_atom": -0.3532698958333332,
"band_gap": 0,
"pretty_formula": "Li3NdGa8",
"e_above_hull": 0.0102324148333341,
"elements": "['Ga', 'Li', 'Nd']",
"spacegroup.number": 191
}
} |
[
[
0.289531,
0.710469,
0.75
],
[
0.710469,
0.289531,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.416869,
0.583131,
0.25
],
[
0.583131,
0.416869,
0.75
]
] | [
41,
41,
26,
26,
14,
14
] | [
[
4.93948716,
0,
3.024563569961725e-16
],
[
-3.6239094345213494,
3.356458522638409,
3.024563569961725e-16
],
[
0,
0,
4.95402
]
] | {
"object": {
"material_id": "mp-1102925",
"formation_energy_per_atom": -0.5442846883333322,
"band_gap": 0,
"pretty_formula": "NbFeSi",
"e_above_hull": 0.0367236174999998,
"elements": "['Fe', 'Nb', 'Si']",
"spacegroup.number": 63
}
} |
[
[
0.816788,
0.144157,
0.672632
],
[
0.183212,
0.855843,
0.327368
],
[
0.528475,
0.355843,
0.172632
],
[
0.471525,
0.644157,
0.827368
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.25
],
[
0.714204,
0.898495,
0.815709
]... | [
19,
19,
19,
19,
27,
27,
34,
34,
34,
34
] | [
[
6.344807687437526,
0,
-5.089261794510224
],
[
-1.1466095878590992,
5.64338175245207,
-5.744101239771837
],
[
0,
0,
8.13370581
]
] | {
"object": {
"material_id": "mp-8768",
"formation_energy_per_atom": -0.9202716241375,
"band_gap": 0,
"pretty_formula": "K2CoSe2",
"e_above_hull": 0.040880591444445,
"elements": "['Co', 'K', 'Se']",
"spacegroup.number": 72
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.761636
],
[
0.3333333333333333,
0.6666666666666666,
0.261636
],
[
0.999998,
0.999995,
0.518094
],
[
0.000002,
0.000005,
0.018094
],
[
0.3333333333333333,
0.6666666666666666,
0.564909
],
[
... | [
11,
11,
26,
26,
7,
7
] | [
[
3.007394,
0,
1.8414977179374776e-16
],
[
-1.5036970023262775,
2.6044770037692846,
1.8414963402098285e-16
],
[
0,
0,
9.87161
]
] | {
"object": {
"material_id": "mp-1245896",
"formation_energy_per_atom": -0.1996137205172405,
"band_gap": 0.4481000000000001,
"pretty_formula": "NaFeN",
"e_above_hull": 0.0101484244827583,
"elements": "['Fe', 'N', 'Na']",
"spacegroup.number": 186
}
} |
[
[
0.723845,
0,
0
],
[
0.10975,
0,
0
],
[
0.416813,
0.5,
0
],
[
0.919562,
0,
0.5
],
[
0.605873,
0.5,
0.5
],
[
0.262471,
0.257794,
0.122077
],
[
0.581955,
0.284762,
0.182907
],
[
0.918576,
0.195125,... | [
3,
41,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
8.676053,
0,
5.312550267841396e-16
],
[
-3.042274646907396e-16,
4.968411543680261,
0.030798403752804532
],
[
0,
0,
5.23559359
]
] | {
"object": {
"material_id": "mp-849223",
"formation_energy_per_atom": -1.8003546278431375,
"band_gap": 1.4546,
"pretty_formula": "LiNb(TeO4)3",
"e_above_hull": 0.0149954782457975,
"elements": "['Li', 'Nb', 'O', 'Te']",
"spacegroup.number": 3
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.199011
],
[
0.5,
0,
0.199011
],
[
0.151037,
0.65014,
0.5
],
[
0.65014,
0.151037,
0.5
],
[
0.151037,
0.34986,
0.5
],
[
0.65014,
0.848963,
0.5
],
[
... | [
58,
62,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
[
5.821804,
0,
3.5648268169316286e-16
],
[
-3.5648268169316286e-16,
5.821804,
3.5648268169316286e-16
],
[
0,
0,
4.117415
]
] | {
"object": {
"material_id": "mp-1226503",
"formation_energy_per_atom": -0.4863046749999995,
"band_gap": 0,
"pretty_formula": "CeSmB12",
"e_above_hull": 0,
"elements": "['B', 'Ce', 'Sm']",
"spacegroup.number": 123
}
} |
[
[
0.021223,
0.922479,
0.749949
],
[
0.478835,
0.422487,
0.749997
],
[
0.521165,
0.577513,
0.250003
],
[
0.978777,
0.077521,
0.250051
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
... | [
39,
39,
39,
39,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.296598999362252,
0,
-0.0005696944212413215
],
[
0.0012656326235620822,
5.675280892031669,
0.00027874319023050374
],
[
0,
0,
7.47779002
]
] | {
"object": {
"material_id": "mp-22668",
"formation_energy_per_atom": -2.6047510988333338,
"band_gap": 0,
"pretty_formula": "YCoO3",
"e_above_hull": 0.0007048715892885,
"elements": "['Co', 'O', 'Y']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
71,
25,
45,
45
] | [
[
3.9225283694397786,
0,
2.2646728100000004
],
[
1.3075094564799263,
3.6981952125699715,
2.2646728100000004
],
[
0,
0,
4.52934562
]
] | {
"object": {
"material_id": "mp-1185505",
"formation_energy_per_atom": -0.5977518519827587,
"band_gap": 0,
"pretty_formula": "LuMnRh2",
"e_above_hull": 0.0061076250000002,
"elements": "['Lu', 'Mn', 'Rh']",
"spacegroup.number": 225
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
]
] | [
3,
3,
31,
47
] | [
[
3.8650192423606415,
0,
2.2314699000000005
],
[
1.2883397474535474,
3.643975087586269,
2.2314699000000005
],
[
0,
0,
4.4629398
]
] | {
"object": {
"material_id": "mp-1222659",
"formation_energy_per_atom": -0.300224945208333,
"band_gap": 0,
"pretty_formula": "Li2GaAg",
"e_above_hull": 0,
"elements": "['Ag', 'Ga', 'Li']",
"spacegroup.number": 216
}
} |
[
[
0.624067,
0.727304,
0.695423
],
[
0.124067,
0.272696,
0.804577
],
[
0.375933,
0.272696,
0.304577
],
[
0.875933,
0.727304,
0.195423
],
[
0.356192,
0.54684,
0.512322
],
[
0.856192,
0.45316,
0.987678
],
[
0.643808,
... | [
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
[
9.089203,
0,
5.565531680375259e-16
],
[
-6.046267349222187e-16,
9.874303927355763,
4.1506693345341965
],
[
0,
0,
11.72064705
]
] | {
"object": {
"material_id": "mp-571011",
"formation_energy_per_atom": -0.978285087086207,
"band_gap": 1.7847,
"pretty_formula": "CsI4",
"e_above_hull": 0,
"elements": "['Cs', 'I']",
"spacegroup.number": 14
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | [
3,
46,
46,
46,
46,
46,
46,
46
] | [
[
4.805335492255195,
0,
2.7743617400000002
],
[
1.6017784974183986,
4.530513749933394,
2.7743617400000002
],
[
0,
0,
5.54872348
]
] | {
"object": {
"material_id": "mp-1079855",
"formation_energy_per_atom": -0.1816420191666665,
"band_gap": 0,
"pretty_formula": "LiPd7",
"e_above_hull": 0,
"elements": "['Li', 'Pd']",
"spacegroup.number": 225
}
} |
[
[
0,
0.723466,
0.983031
],
[
0.5,
0.276534,
0.483031
],
[
0.5,
0.195273,
0.963212
],
[
0,
0.804727,
0.463212
],
[
0.5,
0.022981,
0.857406
],
[
0,
0.52042,
0.619128
],
[
0,
0.977019,
0.357406
],
[
0.5,... | [
39,
39,
1,
1,
8,
8,
8,
8
] | [
[
3.517144,
0,
2.1536295708701593e-16
],
[
-2.978673507132332e-16,
4.864543,
2.978673507132332e-16
],
[
0,
0,
5.509789
]
] | {
"object": {
"material_id": "mp-754117",
"formation_energy_per_atom": -2.957764451666666,
"band_gap": 4.8493,
"pretty_formula": "YHO2",
"e_above_hull": 0.0189241737499861,
"elements": "['H', 'O', 'Y']",
"spacegroup.number": 31
}
} |
[
[
0,
0,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.5,
0.5,
0
],
[
0.940781,
0.618897,
0.678116
],
[
0.469516,
0.666359,
0.803157
],
[
0.863202,
0.666359,
0.196843
],
[
0.940781,
0.262665,
... | [
20,
40,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.686436718098411,
0,
-1.642820044126424
],
[
-3.2156540619987544,
4.689896747529602,
-1.642820044126424
],
[
0,
0,
5.91898811
]
] | {
"object": {
"material_id": "mp-1226968",
"formation_energy_per_atom": -2.969095396666667,
"band_gap": 2.5294,
"pretty_formula": "CaZrV2O8",
"e_above_hull": 0.0143304144791613,
"elements": "['Ca', 'O', 'V', 'Zr']",
"spacegroup.number": 119
}
} |
[
[
0.753005,
0.99567,
0.995143
],
[
0.751123,
0.494554,
0.494283
],
[
0.251123,
0.505446,
0.505717
],
[
0.253005,
0.00433,
0.004857
],
[
0.501505,
0.995833,
0.516421
],
[
0.001505,
0.004167,
0.483579
],
[
0.002029,
... | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
8.067418,
0,
4.939868815541871e-16
],
[
-3.535796729896869e-16,
5.774394270019124,
0.0387071175148591
],
[
0,
0,
5.7952432
]
] | {
"object": {
"material_id": "mp-755488",
"formation_energy_per_atom": -2.746488932333334,
"band_gap": 0.8842999999999996,
"pretty_formula": "SrTaNO2",
"e_above_hull": 0.0036960059999948,
"elements": "['N', 'O', 'Sr', 'Ta']",
"spacegroup.number": 4
}
} |
[
[
0,
0.183788,
0.004899
],
[
0.5,
0.818657,
0.994516
],
[
0,
0.400005,
0.580836
],
[
0,
0.996087,
0.711497
],
[
0.5,
0.996824,
0.286001
],
[
0,
0.503695,
0.213087
],
[
0.5,
0.499144,
0.792864
]
] | [
41,
41,
29,
52,
52,
52,
52
] | [
[
3.683837,
0,
2.255699595315294e-16
],
[
-3.957150585890461e-16,
6.462517337481441,
2.0107801420711775
],
[
0,
0,
7.34334157
]
] | {
"object": {
"material_id": "mp-1220695",
"formation_energy_per_atom": -0.6096373285714287,
"band_gap": 0,
"pretty_formula": "Nb2CuTe4",
"e_above_hull": 0.0282576599999977,
"elements": "['Cu', 'Nb', 'Te']",
"spacegroup.number": 6
}
} |
[
[
0.009628,
0.750169,
0.000194
],
[
0.509628,
0.249831,
0.999806
],
[
0.510386,
0.250131,
0.500183
],
[
0.010386,
0.749869,
0.499817
],
[
0.708946,
0.043224,
0.6481
],
[
0.208946,
0.956776,
0.3519
],
[
0.811092,
... | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.815856,
0,
2.948861317777288e-16
],
[
7.707533887471185e-16,
4.792876892207834,
-3.1938564944645007
],
[
0,
0,
6.34500397
]
] | {
"object": {
"material_id": "mp-510536",
"formation_energy_per_atom": -2.0215011791666675,
"band_gap": 0.4718,
"pretty_formula": "MoO2",
"e_above_hull": 0,
"elements": "['Mo', 'O']",
"spacegroup.number": 136
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.278222
],
[
0,
0.5,
0.721778
],
[
0.5,
0,
0.278222
],
[
0.5,
0,
0.721778
],
[
0,
0,
0
]
] | [
30,
33,
78,
78,
78,
78,
78
] | [
[
3.970734,
0,
2.4313733416827834e-16
],
[
-2.4313733416827834e-16,
3.970734,
2.4313733416827834e-16
],
[
0,
0,
7.165918
]
] | {
"object": {
"material_id": "mp-1025356",
"formation_energy_per_atom": -0.3035217578571426,
"band_gap": 0,
"pretty_formula": "ZnAsPt5",
"e_above_hull": 0,
"elements": "['Zn', 'As', 'Pt']",
"spacegroup.number": 123
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
4,
23,
26,
26
] | [
[
3.372741616165145,
0,
1.9472532800000004
],
[
1.1242472053883819,
3.1798512906406,
1.9472532800000004
],
[
0,
0,
3.89450656
]
] | {
"object": {
"material_id": "mp-867304",
"formation_energy_per_atom": -0.2322811762499999,
"band_gap": 0,
"pretty_formula": "BeVFe2",
"e_above_hull": 0,
"elements": "['Be', 'V', 'Fe']",
"spacegroup.number": 225
}
} |
[
[
0.175653,
0.541281,
0.75
],
[
0.541281,
0.175653,
0.25
],
[
0.709415,
0.497294,
0.75
],
[
0.497294,
0.709415,
0.25
],
[
0.618818,
0.618818,
0.5
],
[
0.998743,
0.206849,
0.25
],
[
0.206849,
0.998743,
0.75
... | [
37,
37,
23,
23,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
9.66570965,
0,
5.918540192180092e-16
],
[
-8.142833933198407,
5.207705691996781,
5.918540192180092e-16
],
[
0,
0,
7.489758
]
] | {
"object": {
"material_id": "mp-15998",
"formation_energy_per_atom": -1.0847860675000005,
"band_gap": 1.1946000000000003,
"pretty_formula": "RbV(CuS2)2",
"e_above_hull": 0,
"elements": "['Cu', 'Rb', 'S', 'V']",
"spacegroup.number": 40
}
} |
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.073706,
0.770333,
0.748271
],
[
0.573706,
0.229667,
0.751729
],
[
0.426294,
0.770333,
0.248271
],
[
0.926294,
0.229667,
0.251729
],
[
0.5,
0.5,
0
],
[
0,
0.5,
... | [
3,
3,
60,
60,
60,
60,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.840907,
0,
3.576524030833684e-16
],
[
-2.746879656993239e-16,
4.485994915277979,
3.097568535729454
],
[
0,
0,
9.45966593
]
] | {
"object": {
"material_id": "mp-11905",
"formation_energy_per_atom": -2.7173168043333336,
"band_gap": 0,
"pretty_formula": "LiNd2IrO6",
"e_above_hull": 0,
"elements": "['Ir', 'Li', 'Nd', 'O']",
"spacegroup.number": 14
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
11,
11,
11,
49
] | [
[
4.78193061878217,
0,
2.7608489300000003
],
[
1.5939768729273902,
4.508447423605941,
2.7608489300000003
],
[
0,
0,
5.52169786
]
] | {
"object": {
"material_id": "mp-1186047",
"formation_energy_per_atom": -0.0481226574137931,
"band_gap": 0,
"pretty_formula": "Na3In",
"e_above_hull": 0.034342769299569,
"elements": "['In', 'Na']",
"spacegroup.number": 225
}
} |
[
[
0.61608,
0.61608,
0.67014
],
[
0.38392,
0.38392,
0.32986
],
[
0.15726,
0.15726,
0.1406
],
[
0.84274,
0.84274,
0.8594
],
[
0.31808,
0.31808,
0.98777
],
[
0.0068,
0.0068,
0.09144
],
[
0.9932,
0.9932,
0.90856
... | [
38,
38,
43,
43,
7,
7,
7,
7,
7,
7
] | [
[
6.346219637940359,
0,
1.6251475358011191
],
[
5.224774925338488,
3.602253554725716,
1.6251475358011191
],
[
0,
0,
6.70894538
]
] | {
"object": {
"material_id": "mp-989530",
"formation_energy_per_atom": -0.5622061463333324,
"band_gap": 0.6666999999999996,
"pretty_formula": "SrTcN3",
"e_above_hull": 0.0093425890000009,
"elements": "['Sr', 'Tc', 'N']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | [
11,
74,
8,
8,
8
] | [
[
3.969588,
0,
2.4306716190668715e-16
],
[
-2.4306716190668715e-16,
3.969588,
2.4306716190668715e-16
],
[
0,
0,
3.969588
]
] | {
"object": {
"material_id": "mp-19328",
"formation_energy_per_atom": -2.1111769323103453,
"band_gap": 0,
"pretty_formula": "NaWO3",
"e_above_hull": 0.0551697619565239,
"elements": "['Na', 'W', 'O']",
"spacegroup.number": 221
}
} |
[
[
0.375,
0.625,
0.25
],
[
0.375,
0.625,
0.75
],
[
0.875,
0.625,
0.25
],
[
0.375,
0.125,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.681567,
0.415282,
0.733716
],
[
0.165282,
0.931567,
0.2337... | [
25,
25,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.153622236459249,
0,
-5.200002968927611
],
[
-0.8730642088726647,
5.079131918282176,
-5.200002968927611
],
[
0,
0,
7.32119205
]
] | {
"object": {
"material_id": "mp-754106",
"formation_energy_per_atom": -2.3851428205244254,
"band_gap": 0,
"pretty_formula": "Mn2PO5",
"e_above_hull": 0.0286800034375005,
"elements": "['Mn', 'O', 'P']",
"spacegroup.number": 141
}
} |
[
[
0.71231,
0.370205,
0.277178
],
[
0.21231,
0.129795,
0.722822
],
[
0.28769,
0.629795,
0.722822
],
[
0.78769,
0.870205,
0.277178
],
[
0.651979,
0.105146,
0.997666
],
[
0.151979,
0.394854,
0.002334
],
[
0.348021,
... | [
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
4.141717,
0,
2.536070233512089e-16
],
[
-5.022418080065273e-16,
8.202231179736192,
0.007916399968178289
],
[
0,
0,
8.22150683
]
] | {
"object": {
"material_id": "mp-1103658",
"formation_energy_per_atom": -2.19766298625,
"band_gap": 0.7088000000000001,
"pretty_formula": "LaS2",
"e_above_hull": 0.0006341425000009,
"elements": "['La', 'S']",
"spacegroup.number": 14
}
} |
[
[
0.624624,
0.750751,
0.126129
],
[
0.124629,
0.750742,
0.626116
],
[
0.875372,
0.249258,
0.373884
],
[
0.375376,
0.249249,
0.873871
],
[
0.75,
0.5,
0.75
],
[
0.25,
0.5,
0.25
],
[
0.5,
0,
0.5
],
[
0,
... | [
57,
57,
57,
57,
12,
12,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.612510119963565,
0,
0.000020223177415258645
],
[
2.8062736339658336,
4.569983250241739,
-1.6554488027903784
],
[
0,
0,
9.51435043
]
] | {
"object": {
"material_id": "mp-1274653",
"formation_energy_per_atom": -2.839884308500001,
"band_gap": 0.5021999999999993,
"pretty_formula": "La2MgCoO6",
"e_above_hull": 0.0489432778749998,
"elements": "['Co', 'La', 'Mg', 'O']",
"spacegroup.number": 148
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
22,
43,
43,
42
] | [
[
3.816570784825043,
0,
2.2034981700000005
],
[
1.2721902616083478,
3.5982974437710022,
2.2034981700000005
],
[
0,
0,
4.40699634
]
] | {
"object": {
"material_id": "mp-866213",
"formation_energy_per_atom": -0.3463128058333335,
"band_gap": 0,
"pretty_formula": "TiTc2Mo",
"e_above_hull": 0,
"elements": "['Ti', 'Tc', 'Mo']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
48,
78
] | [
[
3.008526,
0,
1.842190868025795e-16
],
[
-1.842190868025795e-16,
3.008526,
1.842190868025795e-16
],
[
0,
0,
3.897612
]
] | {
"object": {
"material_id": "mp-1194",
"formation_energy_per_atom": -0.3062444949999996,
"band_gap": 0,
"pretty_formula": "CdPt",
"e_above_hull": 0,
"elements": "['Cd', 'Pt']",
"spacegroup.number": 123
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
21,
31,
78,
78
] | [
[
3.932103423432148,
0,
2.2702009700000003
],
[
1.3107011411440495,
3.7072226600476137,
2.2702009700000003
],
[
0,
0,
4.54040194
]
] | {
"object": {
"material_id": "mp-867923",
"formation_energy_per_atom": -0.9556376131249992,
"band_gap": 0,
"pretty_formula": "ScGaPt2",
"e_above_hull": 0.0218425497916658,
"elements": "['Sc', 'Ga', 'Pt']",
"spacegroup.number": 225
}
} |
[
[
0.630084,
0.369916,
0.75
],
[
0.369916,
0.630084,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.178905,
0.821095,
0.75
],
[
0.821095,
0.178905,
0.25
]
] | [
55,
55,
79,
79,
16,
16
] | [
[
5.61209868,
0,
3.436419342480543e-16
],
[
-1.0788899750425576,
5.507417545075951,
3.436419342480543e-16
],
[
0,
0,
7.005072
]
] | {
"object": {
"material_id": "mp-1077383",
"formation_energy_per_atom": -0.944334667018678,
"band_gap": 1.9921,
"pretty_formula": "CsAuS",
"e_above_hull": 0,
"elements": "['Au', 'Cs', 'S']",
"spacegroup.number": 63
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
4,
4,
29,
44
] | [
[
3.3434910365755592,
0,
1.9303654500000005
],
[
1.1144970121918532,
3.1522735797320225,
1.9303654500000005
],
[
0,
0,
3.8607309
]
] | {
"object": {
"material_id": "mp-865147",
"formation_energy_per_atom": -0.2482286312500008,
"band_gap": 0,
"pretty_formula": "Be2CuRu",
"e_above_hull": 0.0008402499999995,
"elements": "['Be', 'Cu', 'Ru']",
"spacegroup.number": 225
}
} |
[
[
0.500267,
0.500307,
0.500417
],
[
0.991004,
0.501255,
0.997175
],
[
0.501213,
0.991042,
0.997169
],
[
0.081953,
0.081858,
0.711043
],
[
0.91666,
0.916806,
0.288513
],
[
0.676188,
0.676003,
0.783631
],
[
0.313554,
... | [
11,
26,
26,
42,
42,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.426782181734289,
0,
2.1681242819877715
],
[
1.406010162658667,
5.243121392487074,
2.167828327817799
],
[
0,
0,
7.73354176
]
] | {
"object": {
"material_id": "mp-1221050",
"formation_energy_per_atom": -1.7790025311973194,
"band_gap": 2.8705,
"pretty_formula": "NaFe2Mo2H3O10",
"e_above_hull": 0,
"elements": "['Fe', 'H', 'Mo', 'Na', 'O']",
"spacegroup.number": 8
}
} |
[
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.838709,
0.161291,
0.75
],
[
0.322582,
0.161291,
0.75
],
[
0.838709,
0.677418,
0.75
],
[
0.161291,
0.838709,
0.25
],
... | [
61,
61,
48,
48,
48,
48,
48,
48
] | [
[
6.75873097,
0,
4.138529124354293e-16
],
[
-3.3793664575458533,
5.853232155864923,
4.138529124354293e-16
],
[
0,
0,
5.052563
]
] | {
"object": {
"material_id": "mp-1186561",
"formation_energy_per_atom": -0.3015750106249997,
"band_gap": 0,
"pretty_formula": "PmCd3",
"e_above_hull": 0.0021374937500002,
"elements": "['Cd', 'Pm']",
"spacegroup.number": 194
}
} |
[
[
0.342332,
0.342332,
0
],
[
0.657668,
0.657668,
0
],
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
63,
63,
34,
8,
8
] | [
[
3.7842577894097,
0,
-5.785420764578607
],
[
-0.33607187578199316,
3.769305335339174,
-5.785420764578607
],
[
0,
0,
6.91315416
]
] | {
"object": {
"material_id": "mp-753314",
"formation_energy_per_atom": -2.7492404204687504,
"band_gap": 0,
"pretty_formula": "Eu2SeO2",
"e_above_hull": 0.0439524640000001,
"elements": "['Eu', 'O', 'Se']",
"spacegroup.number": 139
}
} |
[
[
0.546063,
0.453937,
0.25
],
[
0.453937,
0.546063,
0.75
],
[
0.267669,
0.732331,
0.25
],
[
0.732331,
0.267669,
0.75
],
[
0.836539,
0.163461,
0.056306
],
[
0.163461,
0.836539,
0.943694
],
[
0.163461,
0.836539,
... | [
68,
68,
14,
14,
44,
44,
44,
44,
6,
6
] | [
[
5.88679312,
0,
3.6046211758253305e-16
],
[
-4.6749975708453215,
3.57753140451201,
3.6046211758253305e-16
],
[
0,
0,
7.142395
]
] | {
"object": {
"material_id": "mp-1205505",
"formation_energy_per_atom": -0.5977735069999994,
"band_gap": 0,
"pretty_formula": "ErSiRu2C",
"e_above_hull": 0,
"elements": "['C', 'Er', 'Ru', 'Si']",
"spacegroup.number": 63
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
56,
56,
48,
49
] | [
[
5.224880425247066,
0,
3.016586120000001
],
[
1.7416268084156887,
4.9260645061080695,
3.016586120000001
],
[
0,
0,
6.03317224
]
] | {
"object": {
"material_id": "mp-1183281",
"formation_energy_per_atom": -0.3721082074999999,
"band_gap": 0,
"pretty_formula": "Ba2CdIn",
"e_above_hull": 0.0018477962500003,
"elements": "['Ba', 'Cd', 'In']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.597209,
0.520953,
0.803423
],
[
0.520953,
0.803423,
0.597209
],
[
0.803423,
0.597209,
0.520953
],
[
0.402791,
0.479047,
0.196577
],
[
0.479047,
0.196577,
0.402791
],
[
0.196577,
0.402791,
0.4... | [
65,
65,
65,
65,
65,
65,
65,
25,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
8.854471134818759,
0,
-2.6759967110782696
],
[
-3.6042749700702204,
8.087698128482783,
-2.6759967110782696
],
[
0,
0,
9.25000722
]
] | {
"object": {
"material_id": "mp-1189771",
"formation_energy_per_atom": -1.845237740896552,
"band_gap": 0,
"pretty_formula": "Tb7MnBr12",
"e_above_hull": 0,
"elements": "['Br', 'Mn', 'Tb']",
"spacegroup.number": 148
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.353059
],
[
0,
0,
0.646941
],
[
0.3333333333333333,
0.6666666666666666,
0.423958
],
[
0.6666666666666666,
0.3333333333333333,
0.576042
],
[
0.3333333333333333,
0.666666666666... | [
3,
22,
22,
22,
34,
34,
34,
34,
34,
34
] | [
[
3.57712378,
0,
2.1903565936654405e-16
],
[
-1.7885616677796654,
3.097880194260377,
2.1903565936654405e-16
],
[
0,
0,
22.610885
]
] | {
"object": {
"material_id": "mp-8132",
"formation_energy_per_atom": -1.4411682037395834,
"band_gap": 0,
"pretty_formula": "Li(TiSe2)3",
"e_above_hull": 0,
"elements": "['Li', 'Ti', 'Se']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
31,
45
] | [
[
3.042778,
0,
1.8631641691079926e-16
],
[
-1.8631641691079926e-16,
3.042778,
1.8631641691079926e-16
],
[
0,
0,
3.042778
]
] | {
"object": {
"material_id": "mp-2444",
"formation_energy_per_atom": -0.6799414187499995,
"band_gap": 0,
"pretty_formula": "GaRh",
"e_above_hull": 0,
"elements": "['Ga', 'Rh']",
"spacegroup.number": 221
}
} |
[
[
0,
0,
0
],
[
0.37349,
0.37349,
0
],
[
0.62651,
0.62651,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
58,
15,
15,
44,
44
] | [
[
3.8043072812480747,
0,
-4.217202662709842
],
[
-0.5621332724383451,
3.7625470195301047,
-4.217202662709842
],
[
0,
0,
5.67957324
]
] | {
"object": {
"material_id": "mp-574244",
"formation_energy_per_atom": -1.0242200103333332,
"band_gap": 0,
"pretty_formula": "Ce(PRu)2",
"e_above_hull": 0,
"elements": "['Ce', 'P', 'Ru']",
"spacegroup.number": 139
}
} |
[
[
0,
0.5,
0
],
[
0.87241,
0.87241,
0.744821
],
[
0.12759,
0.12759,
0.255179
],
[
0.669792,
0.861183,
0.339584
],
[
0.669792,
0.478401,
0.339584
],
[
0.330208,
0.521599,
0.660416
],
[
0.330208,
0.138817,
0.660... | [
71,
71,
71,
29,
29,
29,
29,
14,
14,
14,
14
] | [
[
3.9287498708966564,
0,
-1.0721419608216576
],
[
-0.7374512110052586,
5.8270673907722195,
-2.7023113131484156
],
[
0,
0,
7.73431153
]
] | {
"object": {
"material_id": "mp-1102095",
"formation_energy_per_atom": -0.6033886345454547,
"band_gap": 0,
"pretty_formula": "Lu3(CuSi)4",
"e_above_hull": 0,
"elements": "['Cu', 'Lu', 'Si']",
"spacegroup.number": 71
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.65745
],
[
0.6666666666666666,
0.3333333333333333,
0.34255
],
[
0,
0,
0
]
] | [
47,
47,
80
] | [
[
3.0915107,
0,
1.8930043416423967e-16
],
[
-1.5457560462496491,
2.6773264002913697,
1.8930043416423967e-16
],
[
0,
0,
7.243981
]
] | {
"object": {
"material_id": "mp-1229093",
"formation_energy_per_atom": 0.0511995805555557,
"band_gap": 0,
"pretty_formula": "Ag2Hg",
"e_above_hull": 0.051199580555556,
"elements": "['Ag', 'Hg']",
"spacegroup.number": 164
}
} |
[
[
0.8804,
0.8804,
0.8804
],
[
0.1196,
0.1196,
0.1196
],
[
0.5,
0.5,
0.5
],
[
0.276453,
0.276453,
0.276453
],
[
0.723547,
0.723547,
0.723547
]
] | [
71,
71,
6,
17,
17
] | [
[
3.5448765382385656,
0,
8.723765005232396
],
[
1.7047547036227242,
3.1080477911110753,
8.723765005232396
],
[
0,
0,
9.4164862
]
] | {
"object": {
"material_id": "mp-573376",
"formation_energy_per_atom": -1.818721254,
"band_gap": 1.0469999999999997,
"pretty_formula": "Lu2CCl2",
"e_above_hull": 0,
"elements": "['C', 'Cl', 'Lu']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.857523,
0.385179,
0.105673
],
[
0.142477,
0.614821,
0.105673
],
[
0.885179,
0.642477,
0.605673
],
[
0.114821,
0.357523,
0.605673
],
[
0.642477,
0.114821,
0.394327
],
[
... | [
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] | [
[
7.082335,
0,
4.336679444119635e-16
],
[
-4.336679444119635e-16,
7.082335,
4.336679444119635e-16
],
[
0,
0,
3.787921
]
] | {
"object": {
"material_id": "mp-975663",
"formation_energy_per_atom": -0.4458857996296296,
"band_gap": 0,
"pretty_formula": "Pr(CoB)4",
"e_above_hull": 0,
"elements": "['B', 'Co', 'Pr']",
"spacegroup.number": 86
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.751301
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.248699
],
[
0,
0,
0.80102
],
[
0.5,
0.5,
0.550199
],
[
0,
0,
0.300148
],
[
0.5,
0.5,
0.050715
],
[
0.5,
0.5,
0... | [
58,
60,
60,
60,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
3.846558,
0,
2.3553374712173224e-16
],
[
-2.3553374712173224e-16,
3.846558,
2.3553374712173224e-16
],
[
0,
0,
12.856739
]
] | {
"object": {
"material_id": "mp-1226600",
"formation_energy_per_atom": -0.1259774029166654,
"band_gap": 0,
"pretty_formula": "CeNd3C8",
"e_above_hull": 0.0321155916666668,
"elements": "['C', 'Ce', 'Nd']",
"spacegroup.number": 123
}
} |
[
[
0.190448,
0.190448,
0.774072
],
[
0.809552,
0.809552,
0.274072
],
[
0.535591,
0.877101,
0.727171
],
[
0.122899,
0.464409,
0.227171
],
[
0.877101,
0.535591,
0.727171
],
[
0.464409,
0.122899,
0.227171
],
[
0.254535,
... | [
22,
22,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
8.45556216,
0,
5.17753856711774e-16
],
[
-6.541728136582546,
5.357455032818111,
5.17753856711774e-16
],
[
0,
0,
5.61132
]
] | {
"object": {
"material_id": "mp-752676",
"formation_energy_per_atom": -2.3716559904166665,
"band_gap": 2.5795000000000003,
"pretty_formula": "TiBi2O5",
"e_above_hull": 0,
"elements": "['Bi', 'O', 'Ti']",
"spacegroup.number": 36
}
} |
[
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.333067
],
[
0,
0,
0.831705
],
[
0,
0,
0.168295
],
[
0,
0.5,
0.666933
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.750373,
0.250924
... | [
63,
63,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28
] | [
[
4.004938,
0,
2.4523172512418014e-16
],
[
-3.1043473739842325e-16,
5.069784,
3.1043473739842325e-16
],
[
0,
0,
8.794042
]
] | {
"object": {
"material_id": "mp-1225966",
"formation_energy_per_atom": -0.1445768758333336,
"band_gap": 0,
"pretty_formula": "Eu2(CuNi)5",
"e_above_hull": 0,
"elements": "['Cu', 'Eu', 'Ni']",
"spacegroup.number": 47
}
} |
[
[
0.108826,
0.108826,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.891174,
0.891174,
0
],
[
0.798653,
0.019951,
0.221299
],
[
0.798653,
0.577354,
0.778701
],
[
... | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.470951031789562,
0,
-5.42706104222809
],
[
-1.1411669071247144,
5.834002607779445,
-5.999029127650097
],
[
0,
0,
8.44548393
]
] | {
"object": {
"material_id": "mp-759619",
"formation_energy_per_atom": -2.477160441129312,
"band_gap": 0.975,
"pretty_formula": "Mn3O2F5",
"e_above_hull": 0.0617281977499999,
"elements": "['F', 'Mn', 'O']",
"spacegroup.number": 71
}
} |
[
[
0.3333333333333333,
0.666815,
0.697401
],
[
0.6666666666666666,
0.332921,
0.302695
],
[
0.000023,
0.000058,
0.99993
],
[
0.333542,
0.666291,
0.228182
],
[
0.666428,
0.333727,
0.772063
],
[
0.045743,
0.690257,
0.163107
],... | [
3,
3,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.928797558752887,
0,
-0.002331087975627271
],
[
-2.464668031553219,
4.266031967629598,
0.003692597940185071
],
[
0,
0,
7.32633152
]
] | {
"object": {
"material_id": "mp-757095",
"formation_energy_per_atom": -2.3910706887179485,
"band_gap": 0,
"pretty_formula": "Li2Fe(PO4)2",
"e_above_hull": 0.0655997012500027,
"elements": "['Fe', 'Li', 'O', 'P']",
"spacegroup.number": 147
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
]
] | [
49,
7
] | [
[
3.0949621319274305,
0,
1.7868772200000005
],
[
1.0316540439758104,
2.9179582813352805,
1.7868772200000005
],
[
0,
0,
3.57375444
]
] | {
"object": {
"material_id": "mp-20411",
"formation_energy_per_atom": -0.0690527975000003,
"band_gap": 0.0380000000000002,
"pretty_formula": "InN",
"e_above_hull": 0.0097934424999994,
"elements": "['In', 'N']",
"spacegroup.number": 216
}
} |
[
[
0,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
41,
27,
51
] | [
[
3.664962074010965,
0,
2.1159668400000005
],
[
1.2216540246703218,
3.455359380432889,
2.1159668400000005
],
[
0,
0,
4.23193368
]
] | {
"object": {
"material_id": "mp-31460",
"formation_energy_per_atom": -0.2733543716666666,
"band_gap": 0,
"pretty_formula": "NbCoSb",
"e_above_hull": 0.0205786277192983,
"elements": "['Nb', 'Co', 'Sb']",
"spacegroup.number": 216
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | [
72,
77,
77,
77
] | [
[
3.96803,
0,
2.429717619210336e-16
],
[
-2.429717619210336e-16,
3.96803,
2.429717619210336e-16
],
[
0,
0,
3.96803
]
] | {
"object": {
"material_id": "mp-2126",
"formation_energy_per_atom": -0.8170678300000009,
"band_gap": 0,
"pretty_formula": "HfIr3",
"e_above_hull": 0,
"elements": "['Hf', 'Ir']",
"spacegroup.number": 221
}
} |
[
[
0.376071,
0.376071,
0.379589
],
[
0,
0,
0
],
[
0.623929,
0.623929,
0.620411
],
[
0.321484,
0.321484,
0.786015
],
[
0.678516,
0.678516,
0.213985
],
[
0.739554,
0.739554,
0.914658
],
[
0.085249,
0.085249,
0.3... | [
57,
57,
57,
31,
31,
28,
28,
28,
28
] | [
[
5.4792815534720445,
0,
0.7837046224660154
],
[
3.843914858472398,
3.9047208482853346,
0.7837046224660154
],
[
0,
0,
8.3313344
]
] | {
"object": {
"material_id": "mp-573548",
"formation_energy_per_atom": -0.5040645611111114,
"band_gap": 0,
"pretty_formula": "La3(GaNi2)2",
"e_above_hull": 0.0016088824691351,
"elements": "['Ga', 'La', 'Ni']",
"spacegroup.number": 12
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
66,
66,
66,
49,
7
] | [
[
4.818897,
0,
2.9507233932353916e-16
],
[
-2.9507233932353916e-16,
4.818897,
2.9507233932353916e-16
],
[
0,
0,
4.818897
]
] | {
"object": {
"material_id": "mp-31056",
"formation_energy_per_atom": -1.0689109450000005,
"band_gap": 0,
"pretty_formula": "Dy3InN",
"e_above_hull": 0,
"elements": "['Dy', 'In', 'N']",
"spacegroup.number": 221
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
93,
1,
1
] | [
[
3.201686400171882,
0,
1.8484945050000003
],
[
1.067228800057294,
3.0185788863923784,
1.8484945050000003
],
[
0,
0,
3.69698901
]
] | {
"object": {
"material_id": "mp-24285",
"formation_energy_per_atom": -0.2689836695833349,
"band_gap": 0,
"pretty_formula": "NpH2",
"e_above_hull": 0.0576613579166664,
"elements": "['H', 'Np']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.985818,
0.301696
],
[
0.25,
0.485818,
0.198304
],
[
0.75,
0.014182,
0.698304
],
[
0.75,
0.514182,
0.801696
],
[
0.25,
0.327067,
0.573508
],
[
0.25,
0.827067,
0.926492
],
[
0.75,
0.672933,
0.426492
... | [
39,
39,
39,
39,
31,
31,
31,
31,
46,
46,
46,
46
] | [
[
4.470138,
0,
2.737170096723476e-16
],
[
-4.290453926039019e-16,
7.006843,
4.290453926039019e-16
],
[
0,
0,
7.681227
]
] | {
"object": {
"material_id": "mp-1101849",
"formation_energy_per_atom": -0.8975002505555558,
"band_gap": 0,
"pretty_formula": "YGaPd",
"e_above_hull": 0,
"elements": "['Ga', 'Pd', 'Y']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.790862,
0.209138,
0.209138
],
[
0.209138,
0.209138,
0.790862
],
[
0.209138,
0.790862,
0.790862
],
[
0.209138,
0.7908... | [
55,
55,
55,
13,
17,
17,
17,
17,
17,
17
] | [
[
6.887732451535253,
0,
3.976634185000001
],
[
2.295910817178418,
6.4938164313056275,
3.976634185000001
],
[
0,
0,
7.95326837
]
] | {
"object": {
"material_id": "mp-1113512",
"formation_energy_per_atom": -2.1720527293793097,
"band_gap": 4.69,
"pretty_formula": "Cs3AlCl6",
"e_above_hull": 0.0597353877500004,
"elements": "['Al', 'Cl', 'Cs']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.754025,
0.754025,
0.72718
],
[
0.245975,
0.245975,
0.27282
],
[
0.306013,
0.786642,
0.685063
],
[
0.786642,
0.306013,
0.685063
],
[
0.693987,
0.213358,
0.314937
],
[
... | [
39,
51,
82,
82,
8,
8,
8,
8,
8,
8
] | [
[
5.104960646887622,
0,
2.9278609811800838
],
[
1.6819893183053471,
4.8199102833328755,
2.9278609811800838
],
[
0,
0,
6.00629743
]
] | {
"object": {
"material_id": "mp-1078392",
"formation_energy_per_atom": -2.285648321666668,
"band_gap": 2.6125,
"pretty_formula": "YSb(PbO3)2",
"e_above_hull": 0.0218955581770767,
"elements": "['O', 'Pb', 'Sb', 'Y']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.844617
],
[
0.6666666666666666,
0.3333333333333333,
0.655383
],
[
0.3333333333333333,
0.6666666666666666,
... | [
58,
58,
58,
58,
30,
30,
30,
30,
50,
50,
50,
50
] | [
[
4.59625647,
0,
2.8143953870229066e-16
],
[
-2.2981287039386316,
3.980474594586707,
2.8143953870229066e-16
],
[
0,
0,
16.515761
]
] | {
"object": {
"material_id": "mp-20886",
"formation_energy_per_atom": -0.5598808033333338,
"band_gap": 0,
"pretty_formula": "CeZnSn",
"e_above_hull": 0,
"elements": "['Ce', 'Sn', 'Zn']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.231587,
0.231587,
0.399649
],
[
0.768413,
0.768413,
0.600351
],
[
0,
0,
0
],
[
0.176762,
0.176762,
0.146652
],
[
0.823238,
0.823238,
0.853348
],
[
0.121622,
0.622619,
0.350917
],
[
... | [
11,
22,
22,
83,
8,
8,
8,
8,
8,
8
] | [
[
5.705776996953528,
0,
2.0303446628382527
],
[
3.0621255299042573,
4.814486304692599,
2.0303446628382527
],
[
0,
0,
5.63750353
]
] | {
"object": {
"material_id": "mp-1094149",
"formation_energy_per_atom": -2.819440912321839,
"band_gap": 2.8317999999999994,
"pretty_formula": "NaTi2BiO6",
"e_above_hull": 0.0272496562499968,
"elements": "['Bi', 'Na', 'O', 'Ti']",
"spacegroup.number": 12
}
} |
[
[
0,
0,
0.198123
],
[
0,
0,
0.698123
],
[
0.3333333333333333,
0.6666666666666666,
0.135277
],
[
0.6666666666666666,
0.3333333333333333,
0.635277
],
[
0.3333333333333333,
0.6666666666666666,
0.765297
],
[
0.6666666666666666,
0.33... | [
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.23229578,
0,
3.203857139584602e-16
],
[
-2.616147668558853,
4.5313011934432135,
3.203857139584602e-16
],
[
0,
0,
9.33915
]
] | {
"object": {
"material_id": "mp-763740",
"formation_energy_per_atom": -2.5010725604761896,
"band_gap": 2.961,
"pretty_formula": "LiFeSiO4",
"e_above_hull": 0.0474061003571231,
"elements": "['Fe', 'Li', 'O', 'Si']",
"spacegroup.number": 173
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.224965
],
[
0.5,
0.5,
0.775035
]
] | [
72,
49,
78,
78
] | [
[
3.370339,
0,
2.0637374341957457e-16
],
[
-2.0637374341957457e-16,
3.370339,
2.0637374341957457e-16
],
[
0,
0,
6.600939
]
] | {
"object": {
"material_id": "mp-1224456",
"formation_energy_per_atom": -0.8123648250000004,
"band_gap": 0,
"pretty_formula": "HfInPt2",
"e_above_hull": 0.0657772898437505,
"elements": "['Hf', 'In', 'Pt']",
"spacegroup.number": 123
}
} |
[
[
0.489806,
0.335032,
0.673873
],
[
0.510194,
0.664968,
0.326127
],
[
0.5,
0,
0
],
[
0.000733,
0.168674,
0.335951
],
[
0,
0.5,
0
],
[
0.999267,
0.831326,
0.664049
],
[
0.697107,
0.704199,
0.097999
],
[
... | [
28,
28,
28,
28,
28,
28,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
4.705217841184236,
0,
0.057812847452474427
],
[
0.07905286271185016,
5.619537715592452,
0.39240513974359814
],
[
0,
0,
7.76328394
]
] | {
"object": {
"material_id": "mp-759808",
"formation_energy_per_atom": -1.9932947325,
"band_gap": 0.0976999999999999,
"pretty_formula": "Ni3OF5",
"e_above_hull": 0.0751862287962978,
"elements": "['F', 'Ni', 'O']",
"spacegroup.number": 2
}
} |
[
[
0.547396,
0.452604,
0.25
],
[
0.452604,
0.547396,
0.75
],
[
0.834613,
0.165387,
0.061874
],
[
0.165387,
0.834613,
0.938126
],
[
0.165387,
0.834613,
0.561874
],
[
0.834613,
0.165387,
0.438126
],
[
0.267682,
0.73... | [
69,
69,
26,
26,
26,
26,
14,
14,
6,
6
] | [
[
5.52941942,
0,
3.385792896923107e-16
],
[
-4.2986811630128585,
3.477904452544888,
3.385792896923107e-16
],
[
0,
0,
6.729537
]
] | {
"object": {
"material_id": "mp-1205538",
"formation_energy_per_atom": -0.5289219993333333,
"band_gap": 0,
"pretty_formula": "TmFe2SiC",
"e_above_hull": 0,
"elements": "['C', 'Fe', 'Si', 'Tm']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | [
59,
31,
31,
27,
27,
27
] | [
[
5.35878976,
0,
3.2813123634438064e-16
],
[
-2.6793946434856077,
4.640848202251555,
3.2813123634438064e-16
],
[
0,
0,
3.737016
]
] | {
"object": {
"material_id": "mp-1219978",
"formation_energy_per_atom": -0.3108066208333326,
"band_gap": 0,
"pretty_formula": "PrGa2Co3",
"e_above_hull": 0.0359743425000003,
"elements": "['Co', 'Ga', 'Pr']",
"spacegroup.number": 191
}
} |
[
[
0.589991,
0.985828,
0.75
],
[
0.014172,
0.604163,
0.75
],
[
0.395837,
0.410009,
0.75
],
[
0.985828,
0.589991,
0.25
],
[
0.604163,
0.014172,
0.25
],
[
0.410009,
0.395837,
0.25
],
[
0.739969,
0.739969,
0
],... | [
21,
21,
21,
21,
21,
21,
13,
13,
13,
13,
13,
13,
79,
79,
79,
79,
79,
79
] | [
[
7.24506582,
0,
4.436323333037447e-16
],
[
-3.622532729309932,
6.274411156531791,
4.436323333037447e-16
],
[
0,
0,
7.471637
]
] | {
"object": {
"material_id": "mp-1105210",
"formation_energy_per_atom": -0.7605118144444449,
"band_gap": 0,
"pretty_formula": "ScAlAu",
"e_above_hull": 0,
"elements": "['Al', 'Au', 'Sc']",
"spacegroup.number": 190
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.238844
],
[
0.3333333333333333,
0.6666666666666666,
0.761156
],
[
0.834908,
0.165092,
0.164619
],
[
0.834908,
0.669816,
0.164619
],
[
0.330184,
... | [
21,
81,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.90188222,
0,
3.6138605848338376e-16
],
[
-2.9509413330172913,
5.1111798039046,
3.6138605848338376e-16
],
[
0,
0,
7.651944
]
] | {
"object": {
"material_id": "mp-19450",
"formation_energy_per_atom": -2.348787614027779,
"band_gap": 3.6236,
"pretty_formula": "ScTl(MoO4)2",
"e_above_hull": 0,
"elements": "['Mo', 'O', 'Sc', 'Tl']",
"spacegroup.number": 164
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.875,
0.625,
0.75
],
[
0.875,
0.125,
0.75
],
[
0.375,
0.125,
0.25
],
[
0.875,
0.125,
0.25
],
[
0.655641,
0.12211,
0.872915
],
[
0.500805,
0.467274,
0.3... | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.891136326449864,
0,
-3.740507913262074
],
[
-1.1943595306527832,
4.743070722164739,
-3.740507913262074
],
[
0,
0,
6.15748439
]
] | {
"object": {
"material_id": "mp-752451",
"formation_energy_per_atom": -1.079197937857143,
"band_gap": 0.5386000000000002,
"pretty_formula": "Zn(CuO2)2",
"e_above_hull": 0.0504633392857138,
"elements": "['Cu', 'O', 'Zn']",
"spacegroup.number": 88
}
} |
[
[
0,
0.677984,
0.322016
],
[
0.677984,
0.322016,
0
],
[
0.5,
0.5,
0.5
],
[
0.322016,
0,
0.677984
],
[
0.832633,
0.832633,
0.832633
],
[
0.167367,
0.167367,
0.167367
]
] | [
57,
57,
57,
57,
12,
12
] | [
[
5.550222683385912,
0,
4.100420590762382
],
[
2.0687370582177445,
5.150271722844156,
4.100420590762382
],
[
0,
0,
6.9006097
]
] | {
"object": {
"material_id": "mp-1094201",
"formation_energy_per_atom": 0.0052205833333331,
"band_gap": 0,
"pretty_formula": "La2Mg",
"e_above_hull": 0.0786431016666666,
"elements": "['La', 'Mg']",
"spacegroup.number": 155
}
} |
[
[
0.849561,
0.849561,
0.381467
],
[
0.156766,
0.156766,
0.615166
],
[
0.654192,
0.654192,
0.114642
],
[
0.338279,
0.338279,
0.890062
],
[
0.753954,
0.753954,
0.75489
],
[
0.252145,
0.252145,
0.242568
],
[
0.499557,
... | [
38,
38,
38,
20,
7,
7,
17,
17
] | [
[
7.283786899387918,
0,
1.1089650924295107
],
[
6.265806277836145,
3.7139228969277505,
1.1089650924295107
],
[
0,
0,
6.67312603
]
] | {
"object": {
"material_id": "mp-1218385",
"formation_energy_per_atom": -1.68829717875,
"band_gap": 2.0231,
"pretty_formula": "Sr3Ca(NCl)2",
"e_above_hull": 0.0119493131250001,
"elements": "['Ca', 'Cl', 'N', 'Sr']",
"spacegroup.number": 8
}
} |
[
[
0.558972,
0.12426,
0.75
],
[
0.941028,
0.62426,
0.75
],
[
0.441028,
0.87574,
0.25
],
[
0.058972,
0.37574,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.... | [
92,
92,
92,
92,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
[
6.405546,
0,
3.922265702845566e-16
],
[
-4.540113484130196e-16,
7.414568,
4.540113484130196e-16
],
[
0,
0,
9.268281
]
] | {
"object": {
"material_id": "mp-1106185",
"formation_energy_per_atom": -1.14434653840625,
"band_gap": 0,
"pretty_formula": "UCrSe3",
"e_above_hull": 0.0180783222499982,
"elements": "['Cr', 'Se', 'U']",
"spacegroup.number": 62
}
} |
[
[
0.75,
0.030922,
0.681509
],
[
0.25,
0.969078,
0.318491
],
[
0.25,
0.469078,
0.181509
],
[
0.75,
0.530922,
0.818491
],
[
0.25,
0.250658,
0.878034
],
[
0.75,
0.749342,
0.121966
],
[
0.25,
0.750658,
0.621966
... | [
22,
22,
22,
22,
33,
33,
33,
33,
45,
45,
45,
45
] | [
[
3.852309,
0,
2.3588589430882707e-16
],
[
-3.912660185676454e-16,
6.389859,
3.912660185676454e-16
],
[
0,
0,
7.460016
]
] | {
"object": {
"material_id": "mp-505540",
"formation_energy_per_atom": -0.8762976852777781,
"band_gap": 0,
"pretty_formula": "TiAsRh",
"e_above_hull": 0,
"elements": "['Ti', 'As', 'Rh']",
"spacegroup.number": 62
}
} |
[
[
0.338878,
0.669312,
0.919015
],
[
0.009262,
0.000525,
0.246127
],
[
0.668233,
0.330598,
0.583072
],
[
0.331767,
0.669402,
0.666928
],
[
0.990738,
0.999475,
0.003873
],
[
0.661122,
0.330688,
0.330985
],
[
0.168073,
... | [
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
[
5.382046282010892,
0,
0.0781871410770721
],
[
-2.619691437847913,
4.712415309986799,
-0.039242443275203764
],
[
0,
0,
13.37416587
]
] | {
"object": {
"material_id": "mp-1225412",
"formation_energy_per_atom": -0.3632818861111112,
"band_gap": 0,
"pretty_formula": "Dy3(Al2Fe)2",
"e_above_hull": 0.0139682674305561,
"elements": "['Al', 'Dy', 'Fe']",
"spacegroup.number": 2
}
} |
[
[
0.137822,
0.642442,
0.642442
],
[
0.642442,
0.137822,
0.642442
],
[
0.642442,
0.642442,
0.137822
],
[
0.998615,
0.998615,
0.998615
],
[
0.487795,
0.004609,
0.487795
],
[
0.004609,
0.487795,
0.487795
],
[
0.487795,
... | [
3,
3,
3,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.201227939243942,
0,
4.453790093896125
],
[
2.284697232889204,
5.765014007657577,
4.453790093896125
],
[
0,
0,
7.63488558
]
] | {
"object": {
"material_id": "mp-755947",
"formation_energy_per_atom": -1.1482377283333325,
"band_gap": 0,
"pretty_formula": "Li3(CrS2)4",
"e_above_hull": 0.0304970670000006,
"elements": "['Cr', 'Li', 'S']",
"spacegroup.number": 160
}
} |
[
[
0.331964,
0.668036,
0.25
],
[
0.668036,
0.331964,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.68302,
0.31698,
0.25
],
[
0.31698,
0.68302,
0.75
],
[
0.117307,
0.698273,
0.621088
],
[
0.301727,
0.8826... | [
11,
11,
13,
13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
[
5.086799336325623,
0,
1.4112698054835755
],
[
-1.7055507630776026,
4.7923505801024415,
1.4112698054835755
],
[
0,
0,
6.99412691
]
] | {
"object": {
"material_id": "mp-8678",
"formation_energy_per_atom": -3.0862542521731324,
"band_gap": 5.435699999999999,
"pretty_formula": "NaAlPO4F",
"e_above_hull": 0.0023548633333216,
"elements": "['Al', 'F', 'Na', 'O', 'P']",
"spacegroup.number": 15
}
} |
[
[
0.685382,
0,
0
],
[
0,
0.685382,
0
],
[
0.314618,
0.314618,
0
],
[
0.35317,
0,
0.5
],
[
0,
0.35317,
0.5
],
[
0.64683,
0.64683,
0.5
],
[
0,
0,
0.710059
],
[
0,
0,
0.289941
],
[
0.3333... | [
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33
] | [
[
7.96827202,
0,
4.879159412014207e-16
],
[
-3.984136030474866,
6.900725981763575,
4.879159412014207e-16
],
[
0,
0,
6.253625
]
] | {
"object": {
"material_id": "mp-1102993",
"formation_energy_per_atom": -1.1463617949999996,
"band_gap": 0,
"pretty_formula": "EuAs",
"e_above_hull": 0.0010546666666719,
"elements": "['As', 'Eu']",
"spacegroup.number": 189
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.142768,
0.285535,
0.25
],
[
0.714465,
0.857232,
0.25
],
[
0.142768,
0.857232,
0.25
],
[
0.857232,
0.714465,
0.75
],
... | [
61,
61,
13,
13,
13,
13,
13,
13
] | [
[
6.44612748,
0,
3.947114692638897e-16
],
[
-3.2230632167837965,
5.58251045579195,
3.947114692638897e-16
],
[
0,
0,
4.631073
]
] | {
"object": {
"material_id": "mp-862980",
"formation_energy_per_atom": -0.4459896668750005,
"band_gap": 0,
"pretty_formula": "PmAl3",
"e_above_hull": 0,
"elements": "['Pm', 'Al']",
"spacegroup.number": 194
}
} |
[
[
0.11893,
0.842099,
0.870911
],
[
0.61893,
0.157901,
0.629089
],
[
0.88107,
0.157901,
0.129089
],
[
0.38107,
0.842099,
0.370911
],
[
0.623566,
0.665894,
0.18899
],
[
0.123566,
0.334106,
0.31101
],
[
0.376434,
0.... | [
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77
] | [
[
5.837716,
0,
3.574570106865645e-16
],
[
-3.306096165787605e-16,
5.399264780815885,
2.1058244631312912
],
[
0,
0,
5.90072822
]
] | {
"object": {
"material_id": "mp-10155",
"formation_energy_per_atom": -0.7224334872222222,
"band_gap": 0.7785000000000011,
"pretty_formula": "P2Ir",
"e_above_hull": 0,
"elements": "['P', 'Ir']",
"spacegroup.number": 14
}
} |
[
[
0.347495,
0.257296,
0.24853
],
[
0.186405,
0.50688,
0.495728
],
[
0.652505,
0.257296,
0.74853
],
[
0.813595,
0.50688,
0.995728
],
[
0.177555,
0.998752,
0.001727
],
[
0.822445,
0.998752,
0.501727
],
[
0.679284,
... | [
3,
3,
3,
3,
26,
26,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.118627,
0,
3.1342550857896097e-16
],
[
-2.3341129514387506e-16,
3.8118957287339517,
2.9479500813665163
],
[
0,
0,
7.83387491
]
] | {
"object": {
"material_id": "mp-768289",
"formation_energy_per_atom": -2.310312174479166,
"band_gap": 2.635,
"pretty_formula": "Li2FeBO4",
"e_above_hull": 0.0387856486718751,
"elements": "['B', 'Fe', 'Li', 'O']",
"spacegroup.number": 7
}
} |
[
[
0.25,
0.399696,
0.799393
],
[
0.75,
0.600304,
0.200607
],
[
0.25,
0.035401,
0.070802
],
[
0.75,
0.964599,
0.929198
],
[
0.25,
0.754726,
0.509452
],
[
0.75,
0.245274,
0.490548
],
[
0.25,
0.166744,
0.333488
... | [
67,
67,
32,
32,
32,
32,
46,
46
] | [
[
4.24052,
0,
2.5965696223601674e-16
],
[
-2.4095674721092485e-16,
3.9351223124690042,
-0.8612335569429438
],
[
0,
0,
9.42073769
]
] | {
"object": {
"material_id": "mp-1206013",
"formation_energy_per_atom": -0.7024684150000002,
"band_gap": 0,
"pretty_formula": "HoGe2Pd",
"e_above_hull": 0.0453479718749996,
"elements": "['Ge', 'Ho', 'Pd']",
"spacegroup.number": 63
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.861247
],
[
0.3333333333333333,
0.6666666666666666,
0.238377
],
[
0.6666666666666666,
0.3333333333333333,
0.672682
],
[
0.6666666666666666,
0.3333333333333333,
0.049812
],
[
0.6666666666666666,
0.3333... | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | [
[
3.55871064,
0,
2.1790817971838145e-16
],
[
-1.779355956872289,
3.081933451259503,
2.1790817971838145e-16
],
[
0,
0,
40.69329
]
] | {
"object": {
"material_id": "mp-1030319",
"formation_energy_per_atom": -0.5567105800000007,
"band_gap": 1.861,
"pretty_formula": "Te2Mo",
"e_above_hull": 0,
"elements": "['Mo', 'Te']",
"spacegroup.number": 164
}
} |
[
[
0.253668,
0.253668,
0.253668
],
[
0.746332,
0.746332,
0.746332
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
69,
69,
51,
52
] | [
[
4.14854280526655,
0,
6.219868051821845
],
[
1.8839667589000038,
3.6960893737149636,
6.219868051821845
],
[
0,
0,
7.4764398
]
] | {
"object": {
"material_id": "mp-1216529",
"formation_energy_per_atom": -1.3230339108333338,
"band_gap": 0,
"pretty_formula": "Tm2SbTe",
"e_above_hull": 0,
"elements": "['Sb', 'Te', 'Tm']",
"spacegroup.number": 166
}
} |
[
[
0.81223,
0.18777,
0.103352
],
[
0.18777,
0.81223,
0.603352
],
[
0.584537,
0.415463,
0.00535
],
[
0.415463,
0.584537,
0.50535
],
[
0.901029,
0.098971,
0.449991
],
[
0.544997,
0.455003,
0.624517
],
[
0.677978,
0.... | [
56,
56,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53
] | [
[
12.20986762,
0,
7.476387649422956e-16
],
[
-10.553159758202227,
6.140984156939796,
7.476387649422956e-16
],
[
0,
0,
8.300696
]
] | {
"object": {
"material_id": "mp-756098",
"formation_energy_per_atom": -1.9374934369444443,
"band_gap": 3.6205,
"pretty_formula": "BaSrI4",
"e_above_hull": 0.0689476808333333,
"elements": "['Ba', 'I', 'Sr']",
"spacegroup.number": 36
}
} |
[
[
0.490566,
0.741997,
0.252006
],
[
0.009434,
0.741997,
0.752006
],
[
0.990566,
0.258003,
0.247994
],
[
0.509434,
0.258003,
0.747994
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
... | [
56,
56,
56,
56,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
6.149332,
0,
3.765379875347196e-16
],
[
-3.1058075321529353e-16,
5.072168619254661,
3.5766665620738625
],
[
0,
0,
10.63293776
]
] | {
"object": {
"material_id": "mp-557713",
"formation_energy_per_atom": -3.507572887,
"band_gap": 3.6351,
"pretty_formula": "Ba2LaTaO6",
"e_above_hull": 0.000004504500001445422,
"elements": "['Ba', 'La', 'Ta', 'O']",
"spacegroup.number": 14
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
25,
25,
78,
45
] | [
[
3.781890910113798,
0,
2.1834757350000005
],
[
1.260630303371266,
3.565600944332307,
2.1834757350000005
],
[
0,
0,
4.36695147
]
] | {
"object": {
"material_id": "mp-865032",
"formation_energy_per_atom": -0.2816344764655172,
"band_gap": 0,
"pretty_formula": "Mn2PtRh",
"e_above_hull": 0,
"elements": "['Mn', 'Pt', 'Rh']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
11,
35
] | [
[
3.691133647501714,
0,
2.1310770050000003
],
[
1.2303778825005713,
3.4800341765523966,
2.1310770050000003
],
[
0,
0,
4.26215401
]
] | {
"object": {
"material_id": "mp-22916",
"formation_energy_per_atom": -1.8446649170258616,
"band_gap": 4.0895,
"pretty_formula": "NaBr",
"e_above_hull": 0,
"elements": "['Na', 'Br']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0.5
]
] | [
39,
48,
48
] | [
[
4.96849621,
0,
3.0423264900761277e-16
],
[
-2.4842483175295818,
4.302843813762684,
3.0423264900761277e-16
],
[
0,
0,
3.494704
]
] | {
"object": {
"material_id": "mp-1331",
"formation_energy_per_atom": -0.3318006055555559,
"band_gap": 0,
"pretty_formula": "YCd2",
"e_above_hull": 0,
"elements": "['Y', 'Cd']",
"spacegroup.number": 191
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.772096,
0.772096,
0.5
],
[
0.7628,
0.2372,
0
],
[
0.227904,
0.227904,
0.5
],
[
0.2372,
0.7628,
0
]
] | [
3,
3,
27,
17,
17,
17,
17
] | [
[
6.30663309,
0,
3.861699013532641e-16
],
[
-2.0935539717619958,
5.949004345199499,
3.861699013532641e-16
],
[
0,
0,
3.62745
]
] | {
"object": {
"material_id": "mp-22980",
"formation_energy_per_atom": -1.6240206916666666,
"band_gap": 0.0971999999999999,
"pretty_formula": "Li2CoCl4",
"e_above_hull": 0.0178492000000005,
"elements": "['Li', 'Co', 'Cl']",
"spacegroup.number": 65
}
} |
[
[
0.897286,
0.649264,
0.25
],
[
0.751978,
0.102714,
0.25
],
[
0.350736,
0.248022,
0.25
],
[
0.102714,
0.350736,
0.75
],
[
0.248022,
0.897286,
0.75
],
[
0.649264,
0.751978,
0.75
],
[
0.6666666666666666,
0.33333333... | [
20,
20,
20,
20,
20,
20,
42,
42,
7,
7,
7,
7,
7,
7
] | [
[
7.50813059,
0,
4.597404047311915e-16
],
[
-3.7540658885283844,
6.502231483197237,
4.597404047311915e-16
],
[
0,
0,
5.096382
]
] | {
"object": {
"material_id": "mp-1029719",
"formation_energy_per_atom": -0.9807583621428576,
"band_gap": 0,
"pretty_formula": "Ca3MoN3",
"e_above_hull": 0,
"elements": "['Ca', 'Mo', 'N']",
"spacegroup.number": 176
}
} |
[
[
0.003982,
0.003982,
0.003982
],
[
0.246018,
0.246018,
0.246018
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.386904,
0.386904,
0.386904
],
[
... | [
3,
3,
3,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.054948213102384,
0,
3.0404409002335617
],
[
1.7192893774857054,
4.753582815812399,
3.040441096885437
],
[
0,
0,
5.89887975
]
] | {
"object": {
"material_id": "mp-33461",
"formation_energy_per_atom": -1.9626407702709368,
"band_gap": 0,
"pretty_formula": "Li3Mn3O8",
"e_above_hull": 0.0455898490952382,
"elements": "['Li', 'Mn', 'O']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
19,
23,
9,
9,
9
] | [
[
4.22538,
0,
2.5872990460906216e-16
],
[
-2.5872990460906216e-16,
4.22538,
2.5872990460906216e-16
],
[
0,
0,
4.22538
]
] | {
"object": {
"material_id": "mp-557257",
"formation_energy_per_atom": -3.0446895221000005,
"band_gap": 2.4535,
"pretty_formula": "KVF3",
"e_above_hull": 0,
"elements": "['K', 'V', 'F']",
"spacegroup.number": 221
}
} |
[
[
0.123545,
0.373564,
0.753403
],
[
0.626436,
0.876455,
0.746597
],
[
0.373564,
0.123545,
0.253403
],
[
0.876455,
0.626436,
0.246597
],
[
0.624148,
0.375852,
0.75
],
[
0.375852,
0.624148,
0.25
],
[
0.123136,
0.87... | [
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.7165247568719275,
0,
1.6744942552990887
],
[
2.565650620153342,
5.108433438074378,
1.6744942552990887
],
[
0,
0,
5.14794636
]
] | {
"object": {
"material_id": "mp-753589",
"formation_energy_per_atom": -2.4465034233333345,
"band_gap": 1.6278,
"pretty_formula": "Li2VCrO4",
"e_above_hull": 0.0046980243749983,
"elements": "['Cr', 'Li', 'O', 'V']",
"spacegroup.number": 15
}
} |
[
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.625296,
0.625296,
0.625296
],
[
0.625296,
0.625296,
0.124112
],
[
0.625296,
0.124112,
0.625296
],
[
0.124112,
0.625296,
0.625296
]
] | [
67,
49,
78,
78,
78,
78
] | [
[
4.682258430041752,
0,
2.7033031650000003
],
[
1.5607528100139174,
4.4144755828672,
2.7033031650000003
],
[
0,
0,
5.40660633
]
] | {
"object": {
"material_id": "mp-1025022",
"formation_energy_per_atom": -0.7906235716666666,
"band_gap": 0,
"pretty_formula": "HoInPt4",
"e_above_hull": 0.0499091833333382,
"elements": "['Ho', 'In', 'Pt']",
"spacegroup.number": 216
}
} |
[
[
0.763559,
0.101209,
0.493405
],
[
0.898791,
0.506595,
0.236441
],
[
0.506595,
0.236441,
0.898791
],
[
0.65577,
0.65577,
0.65577
],
[
0.34423,
0.34423,
0.34423
],
[
0.493405,
0.763559,
0.101209
],
[
0.101209,
0.... | [
3,
3,
3,
3,
3,
3,
3,
3,
74,
8,
8,
8,
8,
8,
8
] | [
[
4.919987634261754,
0,
3.569571902551124
],
[
1.8202858956919594,
4.570868361617242,
3.569571902551124
],
[
0,
0,
6.07849669
]
] | {
"object": {
"material_id": "mp-755616",
"formation_energy_per_atom": -2.1172552904444446,
"band_gap": 2.9707000000000003,
"pretty_formula": "Li8WO6",
"e_above_hull": 0.0358909191111118,
"elements": "['Li', 'O', 'W']",
"spacegroup.number": 148
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.125,
0.625
]
] | [
11,
11,
78,
78,
78,
78
] | [
[
4.648004769732979,
0,
2.6835268050000005
],
[
1.5493349232443265,
4.382180922220809,
2.6835268050000005
],
[
0,
0,
5.36705361
]
] | {
"object": {
"material_id": "mp-2271",
"formation_energy_per_atom": -0.3657305388505746,
"band_gap": 0,
"pretty_formula": "NaPt2",
"e_above_hull": 0,
"elements": "['Na', 'Pt']",
"spacegroup.number": 227
}
} |
[
[
0.499998,
0.500001,
0.000003
],
[
0.500005,
0.500002,
0.500002
],
[
0.162058,
0.877061,
0.368892
],
[
0.214999,
0.877052,
0.868879
],
[
0.784969,
0.122937,
0.131124
],
[
0.837943,
0.122927,
0.631105
],
[
0.978068,
... | [
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
[
4.9955119992307315,
0,
0.00008766853882733804
],
[
-2.4979942243798017,
5.247041562540847,
-1.8546474356669196
],
[
0,
0,
6.87220062
]
] | {
"object": {
"material_id": "mp-1176658",
"formation_energy_per_atom": -2.5551222320869256,
"band_gap": 1.9853,
"pretty_formula": "LiMn2O2F3",
"e_above_hull": 0.0266718753124965,
"elements": "['F', 'Li', 'Mn', 'O']",
"spacegroup.number": 15
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.