mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-985280 | [
"Co",
"Bi"
] | [
27,
27,
27,
27,
27,
27,
83,
83
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8631680011749268,
"b": 3.8631680011749268,
"c": 7.523019790649414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Co3Bi | hard_negative | false | null | 0 | 0.426736 | 0.426736 | true | [
"metallic"
] | null |
mp-985286 | [
"Mg",
"Ac"
] | [
89,
89,
89,
89,
12,
12
] | 6 | 2 | [
[
0,
0,
0.84935462474823
],
[
0,
0,
0.1506453901529312
],
[
0.5,
0.5,
0.34935462474823
],
[
0.5,
0.5,
0.65064537525177
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.119386672973633,
"b": 4.119386672973633,
"c": 13.783019065856934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac2Mg | hard_negative | false | null | 0 | 0.032931 | -0.006999 | true | [
"metallic"
] | null |
mp-985295 | [
"P",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
15,
15
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.081585884094238,
"b": 4.081585884094238,
"c": 8.393411636352539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3P | hard_negative | false | null | 0 | 0.220112 | 0.205422 | true | [
"metallic"
] | null |
mp-985296 | [
"Pd",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.068848609924316,
"b": 4.068848609924316,
"c": 8.04090690612793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3Pd | hard_negative | false | null | 0 | 0 | -0.066776 | true | [
"metallic"
] | null |
mp-985299 | [
"N",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9267539978027344,
"b": 3.9267539978027344,
"c": 8.118304252624512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3N | hard_negative | false | null | 0 | 0.98054 | 0.98054 | true | [
"metallic"
] | null |
mp-985301 | [
"Dy",
"Ac"
] | [
89,
89,
66,
66,
66,
66,
66,
66
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.202427864074707,
"b": 5.202427864074707,
"c": 10.2641019821167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcDy3 | hard_negative | false | null | 0 | 0.071244 | 0.071244 | true | [
"metallic"
] | null |
mp-985551 | [
"Y",
"Ce"
] | [
58,
58,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.022170066833496,
"b": 5.022170066833496,
"c": 9.967938423156738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeY3 | hard_negative | false | null | 0 | 0.092072 | 0.092072 | true | [
"metallic"
] | null |
mp-985557 | [
"Ce",
"Dy"
] | [
58,
58,
58,
58,
58,
58,
66,
66
] | 8 | 2 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.85438346862793,
"b": 4.85438346862793,
"c": 9.814126014709473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Dy | hard_negative | false | null | 0 | 0.09504 | 0.09504 | true | [
"metallic"
] | null |
mp-985564 | [
"Tc",
"In"
] | [
49,
49,
43,
43,
43,
43,
43,
43
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.8759100437164307,
"b": 3.8759100437164307,
"c": 8.460893630981445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | InTc3 | hard_negative | false | null | 0 | 0.327466 | 0.327466 | true | [
"metallic"
] | null |
mp-985605 | [
"Ni",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
28,
28
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.436287879943848,
"b": 6.436287879943848,
"c": 12.112345695495605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cs3Ni | hard_negative | false | null | 0 | 0.700977 | 0.700977 | true | [
"metallic"
] | null |
mp-990 | [
"Ho",
"Au"
] | [
67,
67,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16458676755428314
],
[
0,
0,
0.33541324734687805
],
[
0,
0,
0.6645867824554443
],
[
0.5,
0.5,
0.8354132175445557
]
] | {
"a": 3.7034592628479004,
"b": 3.7034592628479004,
"c": 8.970449447631836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoAu2 | hard_negative | false | null | 0 | 0 | -0.959798 | true | [
"metallic"
] | null |
mp-9908 | [
"Sb",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0.5,
0.8195517659187317
],
[
0,
0,
0.6804482340812683
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.3195517361164093
],
[
0.5,
0.5,
0.1804482489824295
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]... | {
"a": 5.26976203918457,
"b": 5.26976203918457,
"c": 19.07594871520996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Sb | hard_negative | false | null | 0 | 0.025836 | -0.924349 | true | [
"metallic"
] | null |
mp-9925 | [
"Ca",
"Sb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51
] | 12 | 2 | [
[
0.5,
0.5,
0.6754799485206604
],
[
0.5,
0,
0
],
[
0,
0,
0.8245200514793396
],
[
0,
0.5,
0
],
[
0,
0,
0.1754799634218216
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.3245200216770172
],
[
0.5,
0,
0.5
]... | {
"a": 4.756646633148193,
"b": 4.756646633148193,
"c": 16.786399841308594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca2Sb | hard_negative | false | null | 0 | 0 | -0.945408 | true | [
"metallic"
] | null |
mp-999204 | [
"Al",
"Sc"
] | [
21,
21,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.025589942932129,
"b": 4.025589942932129,
"c": 8.846391677856445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScAl3 | hard_negative | false | null | 0 | 0.093186 | -0.385942 | true | [
"metallic"
] | null |
mp-999391 | [
"Fe",
"Nb"
] | [
41,
41,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] | {
"a": 3.571974039077759,
"b": 3.571974039077759,
"c": 8.2879638671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbFe3 | hard_negative | false | null | 0 | 0.130675 | 0.02958 | true | [
"metallic"
] | null |
mp-999392 | [
"Cr",
"Nb"
] | [
41,
41,
24,
24,
24,
24,
24,
24
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] | {
"a": 3.506930112838745,
"b": 3.506930112838745,
"c": 8.910566329956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbCr3 | hard_negative | false | null | 0 | 0.381342 | 0.381342 | true | [
"metallic"
] | null |
mp-999394 | [
"Ni",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
28,
28
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9672179222106934,
"b": 3.9672179222106934,
"c": 8.444853782653809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb3Ni | hard_negative | false | null | 0 | 0.213153 | 0.101471 | true | [
"metallic"
] | null |
mp-9994 | [
"Ge",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 84 | 2 | [
[
0.6763557195663452,
0,
0.6013447642326355
],
[
0.5,
0.17635570466518402,
0.8986552357673645
],
[
0.3236442804336548,
0,
0.6013447642326355
],
[
0,
0.3236442804336548,
0.6013447642326355
],
[
0,
0.6763557195663452,
0.6013447642326355
],
... | {
"a": 10.821227073669434,
"b": 10.821227073669434,
"c": 16.31726837158203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho11Ge10 | hard_negative | false | null | 0 | 0.010867 | -0.836694 | true | [
"metallic"
] | null |
mp-999438 | [
"Fe",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
26,
26
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7932040691375732,
"b": 3.7932040691375732,
"c": 9.235600471496582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb3Fe | hard_negative | false | null | 0 | 0.263578 | 0.209477 | true | [
"metallic"
] | null |
mp-999441 | [
"Cr",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
24,
24
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7933719158172607,
"b": 3.7933719158172607,
"c": 9.540559768676758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb3Cr | hard_negative | false | null | 0 | 0.286742 | 0.286742 | true | [
"metallic"
] | null |
mp-999544 | [
"Y",
"Ag"
] | [
39,
39,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.17065434157848358
],
[
0,
0,
0.3293456733226776
],
[
0,
0,
0.6706543564796448
],
[
0.5,
0.5,
0.8293456435203552
]
] | {
"a": 3.719943046569824,
"b": 3.719943046569824,
"c": 9.216582298278809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YAg2 | hard_negative | false | null | 0 | 0 | -0.320844 | true | [
"metallic"
] | null |
mp-1011709 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34
] | 12 | 2 | [
[
0.41643190383911133,
0.5256472826004028,
0.1723211407661438
],
[
0.41643190383911133,
0.9743527173995972,
0.6723211407661438
],
[
0.5835680961608887,
0.47435271739959717,
0.8276788592338562
],
[
0.5835680961608887,
0.02564729005098343,
0.3276788592338562... | {
"a": 5.546739101409912,
"b": 8.97522258758545,
"c": 12.157387733459473,
"alpha": 90,
"beta": 116.51513671875,
"gamma": 90
} | 14 | Cs2Se | general_inorganic | false | null | 2.1827 | 0.004193 | -1.260837 | false | null | null |
mp-10155 | [
"P",
"Ir"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77
] | 12 | 2 | [
[
0.8419932723045349,
0.11811813712120056,
0.1297122836112976
],
[
0.1580066978931427,
0.618118166923523,
0.3702877163887024
],
[
0.1580066978931427,
0.881881833076477,
0.8702877163887024
],
[
0.8419932723045349,
0.38188186287879944,
0.6297122836112976
]... | {
"a": 5.772335052490234,
"b": 5.806731700897217,
"c": 5.872459411621094,
"alpha": 90,
"beta": 111.25101470947266,
"gamma": 90
} | 14 | P2Ir | general_inorganic | false | null | 0.6331 | 0 | -0.818362 | false | null | null |
mp-1021522 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.11030399799346924,
0.631184995174408,
0.8695530295372009
],
[
0.40239399671554565,
0.35715100169181824,
0.37327200174331665
],
[
0.5976060032844543,
0.8571509718894958,
0.12672799825668335
],
[
0.8896960020065308,
0.13118499517440796,
0.630446970462799... | {
"a": 5.483637809753418,
"b": 5.150443077087402,
"c": 9.218737602233887,
"alpha": 90,
"beta": 90.57627868652344,
"gamma": 90
} | 14 | VO2 | general_inorganic | false | null | 0.9877 | 0.075413 | -2.447056 | false | [
"oxide"
] | null |
mp-1043783 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.21423299610614777,
0.5970860123634338,
0.9668390154838562
],
[
0.7857670187950134,
0.40291398763656616,
0.03316099941730499
],
[
0.7857670187950134,
0.09708599746227264,
0.5331609845161438
],
[
0.21423299610614777,
0.9029139876365662,
0.466838985681533... | {
"a": 5.536426067352295,
"b": 10.503533363342285,
"c": 9.098967552185059,
"alpha": 90,
"beta": 119.1993408203125,
"gamma": 90
} | 14 | Bi2O5 | hard_negative | false | null | 0 | 0.204651 | -1.046575 | true | [
"oxide",
"metallic"
] | null |
mp-10487 | [
"Rb",
"Sb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 2 | [
[
0.7451069951057434,
0.8304463624954224,
0.5314213037490845
],
[
0.254893034696579,
0.33044639229774475,
0.9685786962509155
],
[
0.254893034696579,
0.16955362260341644,
0.4685786962509155
],
[
0.7451069951057434,
0.6695536375045776,
0.03142131119966507
... | {
"a": 7.460348129272461,
"b": 7.2217326164245605,
"c": 13.964629173278809,
"alpha": 90,
"beta": 114.10619354248047,
"gamma": 90
} | 14 | RbSb | general_inorganic | false | null | 0.7347 | 0 | -0.515136 | false | null | null |
mp-1073642 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.9149249792098999,
0.058619000017642975,
0.7511330246925354
],
[
0.0850749984383583,
0.9413809776306152,
0.248867005109787
],
[
0.4149250090122223,
0.4413810074329376,
0.7511330246925354
],
[
0.5850750207901001,
0.5586190223693848,
0.248867005109787
]... | {
"a": 6.444272041320801,
"b": 3.727674961090088,
"c": 9.799287796020508,
"alpha": 90,
"beta": 101.63416290283203,
"gamma": 90
} | 14 | MgSi2 | hard_negative | false | null | 0 | 0.167701 | 0.113402 | true | [
"metallic"
] | null |
mp-1074730 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12 | 2 | [
[
0.8202139735221863,
0.40031298995018005,
0.6925870180130005
],
[
0.6581100225448608,
0.7137439846992493,
0.0012379999971017241
],
[
0.17978599667549133,
0.5996869802474976,
0.3074130117893219
],
[
0.34189000725746155,
0.21374399960041046,
0.4987620115280... | {
"a": 4.954729080200195,
"b": 7.263399124145508,
"c": 6.788809299468994,
"alpha": 90,
"beta": 91.75382232666016,
"gamma": 90
} | 14 | Mg2Si | hard_negative | false | null | 0 | 0.143731 | 0.035132 | true | [
"metallic"
] | null |
mp-1075786 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
[
0.35473498702049255,
0.8662739992141724,
0.26030001044273376
],
[
0.6452649831771851,
0.36627399921417236,
0.23970000445842743
],
[
0.8246570229530334,
0.8866080045700073,
0.12604500353336334
],
[
0.17534300684928894,
0.3866080045700073,
0.37395501136779... | {
"a": 5.295121192932129,
"b": 5.361790180206299,
"c": 13.506951332092285,
"alpha": 90,
"beta": 97.91210174560547,
"gamma": 90
} | 14 | Mg3Si2 | hard_negative | false | null | 0 | 0.12245 | 0.024711 | true | [
"metallic"
] | null |
mp-1078607 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5993649959564209,
0.6334459781646729,
0.9082340002059937
],
[
0.5993649959564209,
0.8665540218353271,
0.40823400020599365
],
[
0.4006350040435791,
0.36655399203300476,
0.09176599979400635
],
[
0.4006350040435791,
0.13344599306583405,
0.5917659997940063... | {
"a": 4.967207908630371,
"b": 8.945773124694824,
"c": 7.4464521408081055,
"alpha": 90,
"beta": 127.75129699707031,
"gamma": 90
} | 14 | BiSe | hard_negative | false | null | 0 | 0.168283 | -0.193448 | true | [
"metallic"
] | null |
mp-1078816 | [
"N",
"S"
] | [
16,
16,
16,
16,
7,
7,
7,
7
] | 8 | 2 | [
[
0.28220000863075256,
0.6972770094871521,
0.13214899599552155
],
[
0.7178000211715698,
0.3027229905128479,
0.8678510189056396
],
[
0.28220000863075256,
0.8027229905128479,
0.6321489810943604
],
[
0.7178000211715698,
0.1972769945859909,
0.36785098910331726... | {
"a": 3.1533350944519043,
"b": 5.03175687789917,
"c": 8.98896598815918,
"alpha": 90,
"beta": 91.61396789550781,
"gamma": 90
} | 14 | SN | hard_negative | false | null | 0 | 0.809026 | 0.809026 | true | [
"sulfide",
"metallic"
] | null |
mp-1079128 | [
"Cr",
"Bi"
] | [
24,
24,
24,
24,
83,
83,
83,
83
] | 8 | 2 | [
[
0.7266290187835693,
0.07331199944019318,
0.6763539910316467
],
[
0.27337101101875305,
0.573311984539032,
0.8236460089683533
],
[
0.27337101101875305,
0.926688015460968,
0.32364600896835327
],
[
0.7266290187835693,
0.42668798565864563,
0.17635400593280792... | {
"a": 4.105555057525635,
"b": 7.56463098526001,
"c": 6.525308132171631,
"alpha": 90,
"beta": 90.22478485107422,
"gamma": 90
} | 14 | CrBi | hard_negative | false | null | 0 | 0.609436 | 0.609436 | true | [
"metallic"
] | null |
mp-1079139 | [
"K",
"Co"
] | [
19,
19,
19,
19,
19,
19,
27,
27
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5015289783477783,
0.7524750232696533,
0.12546199560165405
],
[
0.4984709918498993,
0.25247499346733093,
0.37453800439834595
],
[
0.4984709918498993,
0.24752500653266907,
0.874538004398346
],
[
0.501... | {
"a": 6.939830780029297,
"b": 9.809121131896973,
"c": 8.207883834838867,
"alpha": 90,
"beta": 106.2847671508789,
"gamma": 90
} | 14 | K3Co | hard_negative | false | null | 0 | 0.86849 | 0.86849 | true | [
"metallic"
] | null |
mp-1079710 | [
"Mo",
"U"
] | [
92,
92,
92,
92,
42,
42,
42,
42
] | 8 | 2 | [
[
0.49616798758506775,
0.709958016872406,
0.6290540099143982
],
[
0.5038319826126099,
0.2099580019712448,
0.8709459900856018
],
[
0.5038319826126099,
0.2900420129299164,
0.3709459900856018
],
[
0.49616798758506775,
0.790041983127594,
0.129053995013237
],... | {
"a": 5.237616062164307,
"b": 2.916390895843506,
"c": 10.37181568145752,
"alpha": 90,
"beta": 110.91942596435547,
"gamma": 90
} | 14 | UMo | hard_negative | false | null | 0 | 0.250375 | 0.250375 | true | [
"metallic"
] | null |
mp-1079828 | [
"C",
"Ir"
] | [
77,
77,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6921520233154297,
0.8306189775466919,
0.23505599796772003
],
[
0.3078480064868927,
0.3306190073490143,
0.2649439871311188
],
[
0.3078480064868927,
0.16938099265098572,
0.7649440169334412
],
[
0.6921... | {
"a": 4.147571086883545,
"b": 3.8212759494781494,
"c": 5.572939872741699,
"alpha": 90,
"beta": 99.6702651977539,
"gamma": 90
} | 14 | IrC4 | hard_negative | false | null | 0 | 0.971452 | 0.971452 | true | [
"metallic"
] | null |
mp-1080262 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.3727288842201233,
0.7687150239944458,
0.6556608080863953
],
[
0.6272711157798767,
0.2687150537967682,
0.8443391919136047
],
[
0.6272711157798767,
0.2312849462032318,
0.3443392217159271
],
[
0.3727288842201233,
0.7312849760055542,
0.15566077828407288
... | {
"a": 13.799629211425781,
"b": 7.841009616851807,
"c": 15.736668586730957,
"alpha": 90,
"beta": 122.34262084960938,
"gamma": 90
} | 14 | CeSe2 | general_inorganic | false | null | 0.9448 | 0.532522 | -1.406607 | false | null | null |
mp-1080303 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.2893179655075073,
0.4444912075996399,
0.6953192949295044
],
[
0.7106820344924927,
0.9444912075996399,
0.8046807050704956
],
[
0.7106820344924927,
0.5555087924003601,
0.3046806752681732
],
[
0.2893179655075073,
0.05550878122448921,
0.1953193098306656
... | {
"a": 6.82359504699707,
"b": 7.191738128662109,
"c": 7.025926113128662,
"alpha": 90,
"beta": 101.17349243164062,
"gamma": 90
} | 14 | CeSe2 | general_inorganic | false | null | 0.5052 | 0.046655 | -1.892473 | false | null | null |
mp-1080632 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.6931512951850891,
0.2688100337982178,
0.17022110521793365
],
[
0.3068487048149109,
0.7688100337982178,
0.32977887988090515
],
[
0.3068487048149109,
0.7311899662017822,
0.8297789096832275
],
[
0.6931512951850891,
0.23118996620178223,
0.6702210903167725
... | {
"a": 23.322830200195312,
"b": 8.481800079345703,
"c": 29.459341049194336,
"alpha": 90,
"beta": 105.64998626708984,
"gamma": 90
} | 14 | CeSe2 | general_inorganic | false | null | 0.9486 | 0.544592 | -1.394536 | false | null | null |
mp-1080633 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.835049569606781,
0.37426912784576416,
0.14782023429870605
],
[
0.1649504154920578,
0.8742691278457642,
0.35217976570129395
],
[
0.1649504154920578,
0.6257308721542358,
0.852179765701294
],
[
0.835049569606781,
0.12573087215423584,
0.647820234298706
]... | {
"a": 14.830206871032715,
"b": 12.980050086975098,
"c": 14.83508014678955,
"alpha": 90,
"beta": 90.59392547607422,
"gamma": 90
} | 14 | CeSe2 | general_inorganic | false | null | 0.9791 | 0.537871 | -1.401257 | false | null | null |
mp-1087509 | [
"P",
"Os"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
76,
76
] | 10 | 2 | [
[
0.21695955097675323,
0.18975654244422913,
0.7484765648841858
],
[
0.783040463924408,
0.6897565126419067,
0.7515234351158142
],
[
0.783040463924408,
0.8102434873580933,
0.2515234649181366
],
[
0.21695955097675323,
0.3102434575557709,
0.2484765350818634
... | {
"a": 4.699957370758057,
"b": 4.688780307769775,
"c": 7.1190924644470215,
"alpha": 90,
"beta": 99.62254333496094,
"gamma": 90
} | 14 | P4Os | general_inorganic | false | null | 0.6721 | 0.017022 | -0.444368 | false | null | null |
mp-1095335 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.7115830183029175,
0.5634629726409912,
0.4680140018463135
],
[
0.2884170114994049,
0.0634630024433136,
0.03198599815368652
],
[
0.2884170114994049,
0.4365369975566864,
0.5319859981536865
],
[
0.7115830183029175,
0.9365370273590088,
0.9680140018463135
... | {
"a": 5.880329132080078,
"b": 7.043035984039307,
"c": 6.109695911407471,
"alpha": 90,
"beta": 114.6338119506836,
"gamma": 90
} | 14 | MnS2 | hard_negative | false | null | 0 | 0.301702 | -0.497801 | true | [
"sulfide",
"metallic"
] | null |
mp-1095479 | [
"S",
"Gd"
] | [
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.6292769908905029,
0.2875971794128418,
0.2759901285171509
],
[
0.8707230091094971,
0.7875971794128418,
0.7240098714828491
],
[
0.37072303891181946,
0.7124028205871582,
0.7240098714828491
],
[
0.12927697598934174,
0.2124028354883194,
0.2759901285171509
... | {
"a": 7.912205219268799,
"b": 3.951103925704956,
"c": 7.958011627197266,
"alpha": 90,
"beta": 90.16486358642578,
"gamma": 90
} | 14 | GdS2 | general_inorganic | false | null | 0.1922 | 0.005408 | -1.961995 | false | [
"sulfide"
] | null |
mp-1095546 | [
"O",
"Re"
] | [
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.7673619985580444,
0.495402991771698,
0.2806679904460907
],
[
0.23263800144195557,
0.995402991771698,
0.2193319946527481
],
[
0.23263800144195557,
0.504597008228302,
0.7193319797515869
],
[
0.7673619985580444,
0.00459699984639883,
0.7806680202484131
]... | {
"a": 5.603489875793457,
"b": 4.881133079528809,
"c": 5.66217041015625,
"alpha": 90,
"beta": 119.96880340576172,
"gamma": 90
} | 14 | ReO2 | hard_negative | false | null | 0 | 0.076481 | -1.820843 | true | [
"oxide",
"metallic"
] | null |
mp-1095637 | [
"P",
"Pr"
] | [
59,
59,
59,
59,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0.08010309189558029,
0.1843847930431366,
0.35789546370506287
],
[
0.9198969006538391,
0.6843847632408142,
0.14210453629493713
],
[
0.9198969006538391,
0.8156152367591858,
0.6421045660972595
],
[
0.08010309189558029,
0.3156152069568634,
0.8578954339027405... | {
"a": 4.072204113006592,
"b": 6.625679969787598,
"c": 10.217697143554688,
"alpha": 90,
"beta": 105.3588638305664,
"gamma": 90
} | 14 | PrP2 | hard_negative | false | null | 0 | 0.016433 | -1.175497 | true | [
"metallic"
] | null |
mp-1096918 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.370961993932724,
0.22946199774742126,
0.6736879944801331
],
[
0.6290379762649536,
0.7294620275497437,
0.8263120055198669
],
[
0.6290379762649536,
0.7705379724502563,
0.32631200551986694
],
[
0.370961993932724,
0.27053800225257874,
0.17368799448013306
... | {
"a": 9.331661224365234,
"b": 5.381641864776611,
"c": 10.842469215393066,
"alpha": 90,
"beta": 124.4957046508789,
"gamma": 90
} | 14 | CrN2 | hard_negative | false | null | 0 | 0.373678 | -0.12578 | true | [
"metallic"
] | null |
mp-1097707 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 144 | 2 | [
[
0.3528251647949219,
0.5419771671295166,
0.6717596054077148
],
[
0.043381039053201675,
0.6068480014801025,
0.3569170832633972
],
[
0.24847762286663055,
0.7091619968414307,
0.47450026869773865
],
[
0.8528251647949219,
0.9580228328704834,
0.6717596054077148... | {
"a": 13.812141418457031,
"b": 12.634542465209961,
"c": 15.654168128967285,
"alpha": 90,
"beta": 115.92347717285156,
"gamma": 90
} | 14 | Cu2Se | hard_negative | false | null | 0.0763 | 0.082634 | -0.075608 | false | null | null |
mp-1101189 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.0408799983561039,
0.35588398575782776,
0.6651260256767273
],
[
0.11546500027179718,
0.786378026008606,
0.583948016166687
],
[
0.3812029957771301,
... | {
"a": 7.381221771240234,
"b": 5.1753411293029785,
"c": 10.197277069091797,
"alpha": 90,
"beta": 110.7238540649414,
"gamma": 90
} | 14 | VF5 | general_inorganic | false | null | 2.7828 | 0.057393 | -2.783633 | false | [
"halide"
] | null |
mp-1101190 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.002355000004172325,
0.17275600135326385,
0.250575989484787
],
[
0.9976450204849243,
0.672756016254425,
0.24942399561405182
],
[
0.002355000004172325,
0.32724401354789734,
0.7505760192871094
],
[
0.9976450204849243,
0.827243983745575,
0.7494239807128906... | {
"a": 4.934712886810303,
"b": 6.176084995269775,
"c": 10.392179489135742,
"alpha": 90,
"beta": 114.13143157958984,
"gamma": 90
} | 14 | VF4 | general_inorganic | false | null | 2.7491 | 0.045181 | -2.992281 | false | [
"halide"
] | null |
mp-1101458 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.74891597032547,
0.9983010292053223,
0.7522249817848206
],
[
0.74891597032547,
0.5016989707946777,
0.25222501158714294
],
[
0.25108399987220764,
0.4983009994029999,
0.7477750182151794
],
[
0.25108399987220764,
0.001699000014923513,
0.24777500331401825
... | {
"a": 6.539291858673096,
"b": 5.404085159301758,
"c": 6.5513834953308105,
"alpha": 90,
"beta": 109.31626892089844,
"gamma": 90
} | 14 | NdO2 | hard_negative | false | null | 0 | 0.307038 | -2.85262 | true | [
"oxide",
"metallic"
] | null |
mp-1101783 | [
"Ir",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
77,
77,
77,
77
] | 12 | 2 | [
[
0.6532900929450989,
0.3602170944213867,
0.8257623910903931
],
[
0.3467099070549011,
0.8602170944213867,
0.6742376089096069
],
[
0.3467099070549011,
0.6397829055786133,
0.17423757910728455
],
[
0.6532900929450989,
0.13978290557861328,
0.32576242089271545
... | {
"a": 6.93654727935791,
"b": 6.844869613647461,
"c": 7.021564960479736,
"alpha": 90,
"beta": 115.60733795166016,
"gamma": 90
} | 14 | Bi2Ir | hard_negative | false | null | 0 | 0 | -0.07714 | true | [
"metallic"
] | null |
mp-1101873 | [
"S",
"Er"
] | [
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.6290835738182068,
0.2894860506057739,
0.27534615993499756
],
[
0.8709164261817932,
0.7894860506057739,
0.7246538400650024
],
[
0.3709163963794708,
0.7105139493942261,
0.7246538400650024
],
[
0.12908358871936798,
0.21051394939422607,
0.27534615993499756... | {
"a": 7.79025936126709,
"b": 3.857666254043579,
"c": 7.809055805206299,
"alpha": 90,
"beta": 90.24433135986328,
"gamma": 90
} | 14 | ErS2 | general_inorganic | false | null | 0.3512 | 0.026469 | -1.945356 | false | [
"sulfide"
] | null |
mp-1102055 | [
"As",
"La"
] | [
57,
57,
57,
57,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.08843810111284256,
0.3140145242214203,
0.8604400753974915
],
[
0.911561906337738,
0.8140144944190979,
0.6395599246025085
],
[
0.911561906337738,
0.6859855055809021,
0.13955993950366974
],
[
0.08843810111284256,
0.1859854757785797,
0.36044004559516907
... | {
"a": 4.260095596313477,
"b": 6.982090950012207,
"c": 10.727409362792969,
"alpha": 90,
"beta": 106.6513900756836,
"gamma": 90
} | 14 | LaAs2 | general_inorganic | false | null | 0.184 | 0 | -1.243244 | false | null | null |
mp-1102082 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34
] | 12 | 2 | [
[
0.46602800488471985,
0.6379629969596863,
0.0270019993185997
],
[
0.03397199884057045,
0.13796299695968628,
0.9729980230331421
],
[
0.5339720249176025,
0.3620370030403137,
0.9729980230331421
],
[
0.9660279750823975,
0.8620370030403137,
0.0270019993185997
... | {
"a": 4.2689127922058105,
"b": 11.859795570373535,
"c": 7.494795322418213,
"alpha": 90,
"beta": 105.42634582519531,
"gamma": 90
} | 14 | Bi2Se | hard_negative | false | null | 0 | 0.150014 | -0.09114 | true | [
"metallic"
] | null |
mp-1102408 | [
"As",
"Pr"
] | [
59,
59,
59,
59,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.08760692179203033,
0.18848511576652527,
0.3586345613002777
],
[
0.9123930931091309,
0.6884850859642029,
0.14136545360088348
],
[
0.9123930931091309,
0.8115149140357971,
0.6413654685020447
],
[
0.08760692179203033,
0.31151488423347473,
0.858634531497955... | {
"a": 4.182032585144043,
"b": 6.936812877655029,
"c": 10.628573417663574,
"alpha": 90,
"beta": 106.442626953125,
"gamma": 90
} | 14 | PrAs2 | hard_negative | false | null | 0.0482 | 0.012625 | -1.160755 | false | null | null |
mp-1102883 | [
"O",
"Y"
] | [
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.7511429786682129,
0.377377986907959,
0.24861200153827667
],
[
0.24885700643062592,
0.877377986907959,
0.2513880133628845
],
[
0.24885700643062592,
0.622622013092041,
0.7513880133628845
],
[
0.7511429786682129,
0.12262199819087982,
0.7486119866371155
... | {
"a": 6.138094425201416,
"b": 6.167901039123535,
"c": 6.587197780609131,
"alpha": 90,
"beta": 117.90094757080078,
"gamma": 90
} | 14 | YO2 | hard_negative | false | null | 0 | 0.317358 | -2.977535 | true | [
"oxide",
"metallic"
] | null |
mp-1102900 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 12 | 2 | [
[
0.024532999843358994,
0.9602659940719604,
0.2687950134277344
],
[
0.024532999843358994,
0.5397340059280396,
0.7687950134277344
],
[
0.9754670262336731,
0.039733998477458954,
0.7312049865722656
],
[
0.9754670262336731,
0.46026599407196045,
0.2312050014734... | {
"a": 4.554348468780518,
"b": 7.021123886108398,
"c": 9.34360408782959,
"alpha": 90,
"beta": 117.38777160644531,
"gamma": 90
} | 14 | Ag2S | general_inorganic | false | null | 1.184 | 0.045495 | -0.072879 | false | [
"sulfide"
] | null |
mp-1102963 | [
"O",
"V"
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.2548159956932068,
0.5042160153388977,
0.7508329749107361
],
[
0.2451840043067932,
0.004215999972075224,
0.24916699528694153
],
[
0.7451840043067932,
0.4957840144634247,
0.24916699528694153
],
[
0.7548159956932068,
0.9957839846611023,
0.7508329749107361... | {
"a": 5.433807849884033,
"b": 4.504955768585205,
"c": 5.4364848136901855,
"alpha": 90,
"beta": 112.01434326171875,
"gamma": 90
} | 14 | VO2 | hard_negative | false | null | 0 | 0.042957 | -2.479511 | true | [
"oxide",
"metallic"
] | null |
mp-1103100 | [
"S",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16
] | 12 | 2 | [
[
0.9627709984779358,
0.15254899859428406,
0.9909459948539734
],
[
0.5372290015220642,
0.6525490283966064,
0.009053999558091164
],
[
0.03722900152206421,
0.8474509716033936,
0.009053999558091164
],
[
0.4627709984779358,
0.34745100140571594,
0.9909459948539... | {
"a": 4.168367385864258,
"b": 11.884724617004395,
"c": 7.5257039070129395,
"alpha": 90,
"beta": 104.76982879638672,
"gamma": 90
} | 14 | Bi2S | hard_negative | false | null | 0 | 0.167939 | -0.062403 | true | [
"sulfide",
"metallic"
] | null |
mp-1103226 | [
"S",
"Tb"
] | [
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.6290156841278076,
0.28912118077278137,
0.2753196358680725
],
[
0.8709843158721924,
0.789121150970459,
0.7246803641319275
],
[
0.3709843158721924,
0.710878849029541,
0.7246803641319275
],
[
0.12901568412780762,
0.21087881922721863,
0.2753196358680725
... | {
"a": 7.870848655700684,
"b": 3.9172563552856445,
"c": 7.907743453979492,
"alpha": 90,
"beta": 90.24394226074219,
"gamma": 90
} | 14 | TbS2 | general_inorganic | false | null | 0.3148 | 0 | -1.996898 | false | [
"sulfide"
] | null |
mp-1103431 | [
"Ga",
"Au"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79
] | 12 | 2 | [
[
0.006281000096350908,
0.12558600306510925,
0.4077860116958618
],
[
0.9937189817428589,
0.6255859732627869,
0.09221400320529938
],
[
0.9937189817428589,
0.8744140267372131,
0.5922139883041382
],
[
0.006281000096350908,
0.37441399693489075,
0.9077860116958... | {
"a": 3.3465089797973633,
"b": 9.737485885620117,
"c": 7.000531196594238,
"alpha": 90,
"beta": 103.59911346435547,
"gamma": 90
} | 14 | Ga2Au | hard_negative | false | null | 0 | 0.135996 | -0.097133 | true | [
"metallic"
] | null |
mp-1103658 | [
"S",
"La"
] | [
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.27701011300086975,
0.7100192308425903,
0.6303187012672424
],
[
0.7229898571968079,
0.21001921594142914,
0.8696812987327576
],
[
0.7229898571968079,
0.28998076915740967,
0.36968129873275757
],
[
0.27701011300086975,
0.7899807691574097,
0.130318716168403... | {
"a": 8.211564064025879,
"b": 4.14384126663208,
"c": 8.217652320861816,
"alpha": 90,
"beta": 90.06306457519531,
"gamma": 90
} | 14 | LaS2 | general_inorganic | false | null | 0.6102 | 0.002275 | -2.139869 | false | [
"sulfide"
] | null |
mp-1105095 | [
"P",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 18 | 2 | [
[
0.2276269793510437,
0.8397448062896729,
0.33288517594337463
],
[
0.7723730206489563,
0.33974483609199524,
0.16711482405662537
],
[
0.7723730206489563,
0.16025516390800476,
0.6671148538589478
],
[
0.2276269793510437,
0.6602551937103271,
0.8328851461410522... | {
"a": 6.443280220031738,
"b": 12.306661605834961,
"c": 7.764402389526367,
"alpha": 90,
"beta": 126.64282989501953,
"gamma": 90
} | 14 | BaP2 | general_inorganic | false | null | 0.5586 | 0 | -0.803036 | false | null | null |
mp-1105223 | [
"F",
"Zr"
] | [
40,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 2 | [
[
0.21208502352237701,
0.6671902537345886,
0.6703195571899414
],
[
0.7879149913787842,
0.167190283536911,
0.8296804428100586
],
[
0.7879149913787842,
0.332809716463089,
0.3296804130077362
],
[
0.21208502352237701,
0.8328097462654114,
0.1703195869922638
]... | {
"a": 5.581470966339111,
"b": 5.6050190925598145,
"c": 7.972689628601074,
"alpha": 90,
"beta": 106.0555648803711,
"gamma": 90
} | 14 | ZrF4 | general_inorganic | false | null | 5.3453 | 0 | -4.027977 | false | [
"halide"
] | null |
mp-1105406 | [
"P",
"Ba"
] | [
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.6882720589637756,
0.11149238049983978,
0.30297669768333435
],
[
0.31172797083854675,
0.611492395401001,
0.19702331721782684
],
[
0.31172797083854675,
0.888507604598999,
0.697023332118988
],
[
0.6882720589637756,
0.3885076344013214,
0.802976667881012
... | {
"a": 6.58781623840332,
"b": 7.826329708099365,
"c": 8.229229927062988,
"alpha": 90,
"beta": 105.00292205810547,
"gamma": 90
} | 14 | BaP3 | general_inorganic | false | null | 1.3658 | 0.011488 | -0.653107 | false | null | null |
mp-1105545 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.8545190095901489,
0.5206620097160339,
0.5962010025978088
],
[
0.8545190095901489,
0.9793379902839661,
0.09620100259780884
],
[
0.14548100531101227,
0.47933799028396606,
0.40379899740219116
],
[
0.14548100531101227,
0.02066200040280819,
0.90379899740219... | {
"a": 5.521534442901611,
"b": 4.8200860023498535,
"c": 10.209633827209473,
"alpha": 90,
"beta": 121.05430603027344,
"gamma": 90
} | 14 | SbO3 | hard_negative | false | null | 0 | 0.222576 | -1.306954 | true | [
"oxide",
"metallic"
] | null |
mp-1105631 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.1717199981212616,
0.27265599370002747,
0.10917100310325623
],
[
0.3282800018787384,
0.7726560235023499,
0.8908290266990662
],
[
0.828279972076416,
0.7273439764976501,
0.8908290266990662
],
[
0.671720027923584,
0.22734400629997253,
0.10917100310325623
... | {
"a": 8.459052085876465,
"b": 6.515354156494141,
"c": 9.915064811706543,
"alpha": 90,
"beta": 94.37361907958984,
"gamma": 90
} | 14 | As2O3 | general_inorganic | false | null | 1.4491 | 1.150463 | -0.475886 | false | [
"oxide"
] | null |
mp-1106184 | [
"B",
"Mn"
] | [
25,
25,
25,
25,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0.7286679148674011,
0.9994136691093445,
0.7223039865493774
],
[
0.27133211493492126,
0.4994136691093445,
0.7776960134506226
],
[
0.27133211493492126,
0.0005863200058229268,
0.27769604325294495
],
[
0.7286679148674011,
0.5005863308906555,
0.22230395674705... | {
"a": 5.421720027923584,
"b": 5.326563835144043,
"c": 5.455039978027344,
"alpha": 90,
"beta": 114.81670379638672,
"gamma": 90
} | 14 | MnB4 | hard_negative | false | null | 0.0053 | 0.006082 | -0.248795 | false | null | null |
mp-1106279 | [
"I",
"Bi"
] | [
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0.5852180123329163,
0.33189600706100464,
0.026120999827980995
],
[
0.9147819876670837,
0.8318960070610046,
0.9738789796829224
],
[
0.41478198766708374,
0.6681039929389954,
0.9738789796829224
],
[
0.08521799743175507,
0.16810399293899536,
0.02612099982798... | {
"a": 8.03166675567627,
"b": 13.276311874389648,
"c": 9.128182411193848,
"alpha": 90,
"beta": 114.25604248046875,
"gamma": 90
} | 14 | BiI3 | general_inorganic | false | null | 2.297 | 0.02019 | -0.746197 | false | [
"halide"
] | null |
mp-1106381 | [
"Na",
"As"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.7812857627868652,
0.39065179228782654,
0.6702401041984558
],
[
0.21871423721313477,
0.8906517624855042,
0.8297598958015442
],
[
0.21871423721313477,
0.6093482375144958,
0.3297598659992218
],
[
0.7812857627868652,
0.10934822261333466,
0.1702401340007782... | {
"a": 6.204349994659424,
"b": 5.850644588470459,
"c": 11.482585906982422,
"alpha": 90,
"beta": 116.77336120605469,
"gamma": 90
} | 14 | NaAs | general_inorganic | false | null | 0.5734 | 0 | -0.51934 | false | null | null |
mp-1120759 | [
"Se",
"Pd"
] | [
46,
46,
34,
34,
34,
34
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.38123396039009094,
0.39066454768180847,
0.037084631621837616
],
[
0.8812339305877686,
0.10933543741703033,
0.037084631621837616
],
[
0.6187660694122314,
0.6093354225158691,
0.9629153609275818
],
[
0... | {
"a": 5.864718437194824,
"b": 5.689334392547607,
"c": 20.09514045715332,
"alpha": 90,
"beta": 90.13777923583984,
"gamma": 90
} | 14 | PdSe2 | general_inorganic | false | null | 1.3767 | 0.055482 | -0.270646 | false | null | null |
mp-1147714 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.12002141773700714,
0.6965265274047852,
0.22903972864151
],
[
0.879978597164154,
0.30347347259521484,
0.77096027135849
],
[
0.879978597164154,
0.19652652740478516,
0.27096027135849
],
[
0.12002141773700714,
0.8034734725952148,
0.72903972864151
],
[
... | {
"a": 4.551239490509033,
"b": 10.048470497131348,
"c": 11.585378646850586,
"alpha": 90,
"beta": 112.62641143798828,
"gamma": 90
} | 14 | P2S3 | general_inorganic | false | null | 2.4551 | 0.035451 | -0.173966 | false | [
"sulfide"
] | null |
mp-1154 | [
"C",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 44 | 2 | [
[
0.6993692517280579,
0.015327610075473785,
0.892749011516571
],
[
0.30063071846961975,
0.5153276324272156,
0.607250988483429
],
[
0.30063071846961975,
0.9846723675727844,
0.10725100338459015
],
[
0.6993692517280579,
0.4846723973751068,
0.39274901151657104... | {
"a": 3.672791004180908,
"b": 12.490055084228516,
"c": 13.69189739227295,
"alpha": 90,
"beta": 98.7217025756836,
"gamma": 90
} | 14 | Ho4C7 | general_inorganic | false | null | 0.751 | 0 | -0.286121 | false | null | null |
mp-1176433 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.3247799873352051,
0.003008000086992979,
0.32751700282096863
],
[
0.6752200126647949,
0.5030080080032349,
0.17248299717903137
],
[
0.3247799873352051,
0.49699199199676514,
0.8275169730186462
],
[
0.6752200126647949,
0.9969919919967651,
0.672483026981353... | {
"a": 4.810072898864746,
"b": 4.829042911529541,
"c": 10.106688499450684,
"alpha": 90,
"beta": 114.81525421142578,
"gamma": 90
} | 14 | MnF3 | hard_negative | false | null | 0 | 0.050799 | -2.714032 | true | [
"halide",
"metallic"
] | null |
mp-1178386 | [
"Te",
"Cs"
] | [
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.8575989603996277,
0.37785786390304565,
0.14981485903263092
],
[
0.8575989603996277,
0.12214214354753494,
0.6498148441314697
],
[
0.14240100979804993,
0.8778578639030457,
0.3501851260662079
],
[
0.14240100979804993,
0.6221421360969543,
0.850185155868530... | {
"a": 8.07230281829834,
"b": 7.370837211608887,
"c": 14.318014144897461,
"alpha": 90,
"beta": 94.95001983642578,
"gamma": 90
} | 14 | CsTe4 | general_inorganic | false | null | 0.5149 | 0 | -0.478481 | false | null | null |
mp-1178951 | [
"O",
"Te"
] | [
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6291339993476868,
0.6479780077934265,
0.34213000535964966
],
[
0.8708660006523132,
0.14797799289226532,
0.6578699946403503
],
[
0.37086600065231323,
0.3520219922065735,
0.6578699946403503
],
[
0.129... | {
"a": 5.235456943511963,
"b": 4.964466094970703,
"c": 5.767792224884033,
"alpha": 90,
"beta": 114.17011260986328,
"gamma": 90
} | 14 | TeO4 | hard_negative | false | null | 0 | 0.437053 | -0.636292 | true | [
"oxide",
"metallic"
] | null |
mp-1179123 | [
"O",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 2 | [
[
0.7363470196723938,
0.2575579881668091,
0.2544359862804413
],
[
0.2636530101299286,
0.7575579881668091,
0.24556399881839752
],
[
0.2636530101299286,
0.7424420118331909,
0.7455639839172363
],
[
0.7363470196723938,
0.24244199693202972,
0.7544360160827637
... | {
"a": 5.881327152252197,
"b": 20.445114135742188,
"c": 7.998737335205078,
"alpha": 90,
"beta": 117.35454559326172,
"gamma": 90
} | 14 | U3O10 | hard_negative | false | null | 0 | 0.328807 | -3.005512 | true | [
"oxide",
"metallic"
] | null |
mp-1179626 | [
"O",
"S"
] | [
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.23539599776268005,
0.6839020252227783,
0.4770430028438568
],
[
0.7646039724349976,
0.18390199542045593,
0.022957000881433487
],
[
0.7646039724349976,
0.31609800457954407,
0.5229570269584656
],
[
0.23539599776268005,
0.8160979747772217,
0.97704297304153... | {
"a": 8.048028945922852,
"b": 6.677235126495361,
"c": 9.787176132202148,
"alpha": 90,
"beta": 111.02960205078125,
"gamma": 90
} | 14 | SO5 | general_inorganic | false | null | 1.8876 | 0.245325 | -0.808553 | false | [
"oxide",
"sulfide"
] | null |
mp-1179841 | [
"P",
"Pb"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0.18396799266338348,
0.6574580073356628,
0.4207659959793091
],
[
0.18396799266338348,
0.8425419926643372,
0.9207659959793091
],
[
0.8160319924354553,
0.34254199266433716,
0.5792340040206909
],
[
0.8160319924354553,
0.15745800733566284,
0.0792339965701103... | {
"a": 5.799614906311035,
"b": 6.061216831207275,
"c": 12.75228214263916,
"alpha": 90,
"beta": 113.07537078857422,
"gamma": 90
} | 14 | PPb | hard_negative | false | null | 0 | 0.14351 | 0.126048 | true | [
"metallic"
] | null |
mp-1180046 | [
"S",
"Ni"
] | [
28,
28,
16,
16,
16,
16
] | 6 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.6497093439102173,
0.11640263348817825,
0.16712209582328796
],
[
0.6497093439102173,
0.38359737396240234,
0.6671220660209656
],
[
0.3502906560897827,
0.8835973739624023,
0.8328779339790344
],
[
0... | {
"a": 4.077661514282227,
"b": 5.201471328735352,
"c": 5.300055027008057,
"alpha": 90,
"beta": 112.9586181640625,
"gamma": 90
} | 14 | NiS2 | general_inorganic | false | null | 0.2404 | 0 | -0.591527 | false | [
"sulfide"
] | null |
mp-1180500 | [
"N",
"O"
] | [
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.7869740128517151,
0.5962380170822144,
0.32020100951194763
],
[
0.2130260020494461,
0.09623800218105316,
0.17979900538921356
],
[
0.2130260020494461,
0.40376201272010803,
0.6797990202903748
],
[
0.7869740128517151,
0.9037619829177856,
0.8202009797096252... | {
"a": 4.334725856781006,
"b": 6.823617935180664,
"c": 6.403736114501953,
"alpha": 90,
"beta": 103.91868591308594,
"gamma": 90
} | 14 | NO2 | general_inorganic | false | null | 1.5102 | 0.702644 | 0.016958 | false | [
"oxide"
] | null |
mp-1180536 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.4745729863643646,
0.202551007270813,
0.058010000735521317
],
[
0.525426983833313,
0.702551007270813,
0.4419899880886078
],
[
0.525426983833313,
0.797448992729187,
0.9419900178909302
],
[
0.4745729863643646,
0.297448992729187,
0.5580099821090698
],
... | {
"a": 5.695819854736328,
"b": 15.758341789245605,
"c": 6.753867149353027,
"alpha": 90,
"beta": 100.01380157470703,
"gamma": 90
} | 14 | NaO8 | hard_negative | false | null | 0 | 0.238154 | -0.064422 | true | [
"oxide",
"metallic"
] | null |
mp-1180711 | [
"O",
"K"
] | [
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.2578440010547638,
0.24771000444889069,
0.5504339933395386
],
[
0.7421560287475586,
0.7477099895477295,
0.9495660066604614
],
[
0.7421560287475586,
0.7522900104522705,
0.4495660066604614
],
[
0.2578440010547638,
0.2522900104522705,
0.05043400079011917
... | {
"a": 5.5134711265563965,
"b": 5.673140048980713,
"c": 8.223183631896973,
"alpha": 90,
"beta": 125.85987091064453,
"gamma": 90
} | 14 | KO2 | hard_negative | false | null | 0 | 0.038029 | -0.959411 | true | [
"oxide",
"metallic"
] | null |
mp-1181130 | [
"O",
"I"
] | [
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.8604599833488464,
0.8773220181465149,
0.3226810097694397
],
[
0.8604599833488464,
0.6226779818534851,
0.8226810097694397
],
[
0.13954000174999237,
0.1226779967546463,
0.6773189902305603
],
[
0.13954000174999237,
0.3773219883441925,
0.1773190051317215
... | {
"a": 5.0360307693481445,
"b": 19.329862594604492,
"c": 5.6591644287109375,
"alpha": 90,
"beta": 115.28362274169922,
"gamma": 90
} | 14 | IO6 | general_inorganic | false | null | 0.1762 | 0.662495 | 0.284264 | false | [
"oxide",
"halide"
] | null |
mp-1182141 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.1357489973306656,
0.8907449841499329,
0.8858550190925598
],
[
0.1357489973306656,
0.6092550158500671,
0.3858549892902374
],
[
0.8642510175704956,
0.10925500094890594,
0.11414500325918198
],
[
0.8642510175704956,
0.39074501395225525,
0.6141449809074402
... | {
"a": 5.81909704208374,
"b": 7.631924152374268,
"c": 11.07874584197998,
"alpha": 90,
"beta": 121.07810974121094,
"gamma": 90
} | 14 | BaO2 | hard_negative | false | null | 0 | 0.418741 | -1.751452 | true | [
"oxide",
"metallic"
] | null |
mp-1182327 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.26643800735473633,
0.34634798765182495,
0.6616359949111938
],
[
0.7335619926452637,
0.846347987651825,
0.8383640050888062
],
[
0.7335619926452637,
0.653652012348175,
0.33836400508880615
],
[
0.26643800735473633,
0.15365199744701385,
0.16163599491119385... | {
"a": 4.50045919418335,
"b": 9.171076774597168,
"c": 8.487342834472656,
"alpha": 90,
"beta": 95.73657989501953,
"gamma": 90
} | 14 | BaO4 | hard_negative | false | null | 0 | 0.104374 | -1.203076 | true | [
"oxide",
"metallic"
] | null |
mp-1182387 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.6817359924316406,
0.24687600135803223,
0.04267999902367592
],
[
0.8182640075683594,
0.7468760013580322,
0.957319974899292
],
[
0.3182640075683594,
0.7531239986419678,
0.957319974899292
],
[
0.18173600733280182,
0.2531239986419678,
0.04267999902367592
... | {
"a": 11.419781684875488,
"b": 4.5305070877075195,
"c": 12.424798011779785,
"alpha": 90,
"beta": 116.7294692993164,
"gamma": 90
} | 14 | AsO2 | hard_negative | false | null | 0.076 | 0.160142 | -1.426051 | false | [
"oxide"
] | null |
mp-1182474 | [
"O",
"Br"
] | [
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.15663699805736542,
0.15391500294208527,
0.8743640184402466
],
[
0.8433629870414734,
0.6539149880409241,
0.6256359815597534
],
[
0.8433629870414734,
0.8460850119590759,
0.1256359964609146
],
[
0.15663699805736542,
0.3460850119590759,
0.3743639886379242
... | {
"a": 4.431970119476318,
"b": 11.298888206481934,
"c": 5.015529632568359,
"alpha": 90,
"beta": 95.50595092773438,
"gamma": 90
} | 14 | BrO2 | hard_negative | false | null | 0 | 0.371134 | 0.205554 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-1182590 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.7416620254516602,
0.37874698638916016,
0.9469760060310364
],
[
0.25833800435066223,
0.8787469863891602,
0.5530239939689636
],
[
0.25833800435066223,
0.6212530136108398,
0.05302400141954422
],
[
0.7416620254516602,
0.12125299870967865,
0.446976006031036... | {
"a": 7.394824981689453,
"b": 13.95789623260498,
"c": 8.685670852661133,
"alpha": 90,
"beta": 112.9368896484375,
"gamma": 90
} | 14 | As2O9 | hard_negative | false | null | 0 | 0.707606 | -0.283536 | true | [
"oxide",
"metallic"
] | null |
mp-1182720 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.2558859884738922,
0.6612650156021118,
0.49640199542045593
],
[
0.2558859884738922,
0.8387349843978882,
0.9964020252227783
],
[
0.7441139817237854,
0.33873501420021057,
0.5035979747772217
],
[
0.7441139817237854,
0.16126500070095062,
0.00359799992293119... | {
"a": 8.471100807189941,
"b": 8.990106582641602,
"c": 11.40277099609375,
"alpha": 90,
"beta": 123.8567123413086,
"gamma": 90
} | 14 | BaO10 | hard_negative | false | null | 0 | 0.218516 | -0.383054 | true | [
"oxide",
"metallic"
] | null |
mp-1182886 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0.833076000213623,
0.009446999989449978,
0.3325769901275635
],
[
0.833076000213623,
0.49055299162864685,
0.8325769901275635
],
[
0.16692399978637695,
0.9905530214309692,
0.6674230098724365
],
[
0.16692399978637695,
0.5094469785690308,
0.16742299497127533... | {
"a": 8.937895774841309,
"b": 5.430237770080566,
"c": 12.159812927246094,
"alpha": 90,
"beta": 130.25587463378906,
"gamma": 90
} | 14 | AlO3 | hard_negative | false | null | 0 | 0.665547 | -1.476047 | true | [
"oxide",
"metallic"
] | null |
mp-1182936 | [
"Al",
"Mo"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 40 | 2 | [
[
0.9041399955749512,
0.5617830157279968,
0.35114800930023193
],
[
0.5958600044250488,
0.06178300082683563,
0.6488519906997681
],
[
0.09585999697446823,
0.43821701407432556,
0.6488519906997681
],
[
0.40413999557495117,
0.9382169842720032,
0.351148009300231... | {
"a": 9.059823989868164,
"b": 8.499890327453613,
"c": 9.308517456054688,
"alpha": 90,
"beta": 116.10328674316406,
"gamma": 90
} | 14 | Al2Mo3 | hard_negative | false | null | 0 | 0.395686 | 0.122784 | true | [
"metallic"
] | null |
mp-1183667 | [
"H",
"B"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5... | 144 | 2 | [
[
0.19699600338935852,
0.8095179796218872,
0.5089030265808105
],
[
0.8030040264129639,
0.3095180094242096,
0.9910969734191895
],
[
0.8030040264129639,
0.1904820054769516,
0.49109700322151184
],
[
0.19699600338935852,
0.6904820203781128,
0.00890299957245588... | {
"a": 5.871894836425781,
"b": 13.468456268310547,
"c": 16.546382904052734,
"alpha": 90,
"beta": 92.50939178466797,
"gamma": 90
} | 14 | B4H5 | general_inorganic | false | null | 2.8507 | 0.016331 | -0.081291 | false | null | null |
mp-1189507 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.7673889994621277,
0.24593199789524078,
0.9149280190467834
],
[
0.23261100053787231,
0.7459319829940796,
0.5850719809532166
],
[
0.23261100053787231,
0.7540680170059204,
0.08507200330495834
],
[
0.7673889994621277,
0.254067987203598,
0.41492798924446106... | {
"a": 6.90130090713501,
"b": 6.489655017852783,
"c": 9.26784896850586,
"alpha": 90,
"beta": 121.6978988647461,
"gamma": 90
} | 14 | CsO3 | general_inorganic | false | null | 0.9415 | 0.108912 | -0.648975 | false | [
"oxide"
] | null |
mp-1190529 | [
"B",
"Pd"
] | [
5,
5,
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.21481990814208984,
0.36669114232063293,
0.6592559218406677
],
[
0.21481990814208984,
0.13330887258052826,
0.1592559516429901
],
[
0.7851800918579102,
0.6333088874816895,
0.3407440483570099
],
[
0.7851800918579102,
0.8666911125183105,
0.8407440781593323... | {
"a": 6.354524612426758,
"b": 8.173952102661133,
"c": 9.011110305786133,
"alpha": 90,
"beta": 134.530029296875,
"gamma": 90
} | 14 | BPd5 | hard_negative | false | null | 0 | 0 | -0.220707 | true | [
"metallic"
] | null |
mp-1190647 | [
"F",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 2 | [
[
0.3782215714454651,
0.5938483476638794,
0.8313868641853333
],
[
0.3782215714454651,
0.9061516523361206,
0.33138686418533325
],
[
0.6217784285545349,
0.4061516523361206,
0.16861313581466675
],
[
0.6217784285545349,
0.0938483476638794,
0.6686131358146667
... | {
"a": 4.959383964538574,
"b": 5.0796966552734375,
"c": 12.618282318115234,
"alpha": 90,
"beta": 112.2949447631836,
"gamma": 90
} | 14 | Ge3F8 | general_inorganic | false | null | 4.2902 | 0 | -2.356915 | false | [
"halide"
] | null |
mp-1190908 | [
"Ga",
"Rh"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45
] | 22 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.3967735171318054,
0.5038931965827942,
0.7745053768157959
],
[
0.6032264828681946,
0.0038932100869715214,
0.7254946231842041
],
[
0.6032264828681946,
0.4961068034172058,
0.2254946082830429
],
[
0.396... | {
"a": 6.408308982849121,
"b": 6.413105487823486,
"c": 8.751595497131348,
"alpha": 90,
"beta": 92.76197052001953,
"gamma": 90
} | 14 | Ga9Rh2 | hard_negative | false | null | 0 | 0.003128 | -0.342005 | true | [
"metallic"
] | null |
mp-1191262 | [
"Ga",
"Ir"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77
] | 22 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.39673107862472534,
0.5050892233848572,
0.77369624376297
],
[
0.6032689213752747,
0.005089240148663521,
0.72630375623703
],
[
0.6032689213752747,
0.49491074681282043,
0.22630375623703003
],
[
0.39673... | {
"a": 6.419797420501709,
"b": 6.407782077789307,
"c": 8.801862716674805,
"alpha": 90,
"beta": 93.0935287475586,
"gamma": 90
} | 14 | Ga9Ir2 | hard_negative | false | null | 0 | 0.002655 | -0.322113 | true | [
"metallic"
] | null |
mp-1191778 | [
"Al",
"Fe"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | 22 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.4162429869174957,
0.5467860102653503,
0.7683410048484802
],
[
0.5837569832801819,
0.046785999089479446,
0.7316589951515198
],
[
0.5837569832801819,
0.45321398973464966,
0.23165899515151978
],
[
0.41... | {
"a": 6.110118389129639,
"b": 6.3082990646362305,
"c": 8.68034553527832,
"alpha": 90,
"beta": 95.19136810302734,
"gamma": 90
} | 14 | Al9Fe2 | hard_negative | false | null | 0 | 0.017882 | -0.234606 | true | [
"metallic"
] | null |
mp-1192688 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.06521227210760117,
0.0835762470960617,
0.6020498275756836
],
[
0.06521227210760117,
0.4164237380027771,
0.1020498126745224
],
[
0.9347877502441406,
0.9164237380027771,
0.3979502022266388
],
[
0.9347877502441406,
0.5835762619972229,
0.8979501724243164
... | {
"a": 3.4622561931610107,
"b": 16.349178314208984,
"c": 7.376293182373047,
"alpha": 90,
"beta": 111.71666717529297,
"gamma": 90
} | 14 | ZnN6 | general_inorganic | false | null | 3.3876 | 0.377927 | 0.367707 | false | null | null |
mp-1194715 | [
"O",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 2 | [
[
0.5963287353515625,
0.2682285010814667,
0.22462399303913116
],
[
0.4036712646484375,
0.7682284712791443,
0.27537599205970764
],
[
0.4036712646484375,
0.7317715287208557,
0.77537602186203
],
[
0.5963287353515625,
0.23177149891853333,
0.72462397813797
],... | {
"a": 10.957507133483887,
"b": 4.591519832611084,
"c": 13.386842727661133,
"alpha": 90,
"beta": 97.81873321533203,
"gamma": 90
} | 14 | As2O3 | general_inorganic | false | null | 3.6206 | 0.002161 | -1.624187 | false | [
"oxide"
] | null |
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