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-10680 | [
"Se",
"Ba"
] | [
56,
34
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.0145440101623535,
"b": 4.0145440101623535,
"c": 4.0145440101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaSe | general_inorganic | false | null | 1.2126 | 0.201262 | -2.0825 | false | null | null |
mp-1068212 | [
"O",
"Fe"
] | [
26,
26,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.7885119915008545,
"b": 3.7885119915008545,
"c": 3.7885119915008545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe2O3 | hard_negative | false | null | 0 | 0.85961 | -0.847482 | true | [
"oxide",
"metallic"
] | null |
mp-10684 | [
"Ca",
"Te"
] | [
20,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9260499477386475,
"b": 3.9260499477386475,
"c": 3.9260499477386475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaTe | hard_negative | false | null | 0 | 0.31225 | -1.605264 | true | [
"metallic"
] | null |
mp-10694 | [
"F",
"Sc"
] | [
21,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.039341449737549,
"b": 4.039341449737549,
"c": 4.039341449737549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScF3 | general_inorganic | false | null | 6.0978 | 0.000251 | -4.217616 | false | [
"halide"
] | null |
mp-1073 | [
"Ca",
"Cd"
] | [
20,
48
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.809260368347168,
"b": 3.809260368347168,
"c": 3.809260368347168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaCd | hard_negative | false | null | 0 | 0 | -0.335542 | true | [
"metallic"
] | null |
mp-1076 | [
"B",
"K"
] | [
19,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.698917806148529,
0,
0
],
[
0.30108222365379333,
0,
0
],
[
0,
0,
0.698917806148529
],
[
0,
0,
0.30108222365379333
],
[
0,
0.30108222365379333,
0
],
[
0,
0.698917806148529,
0
]
] | {
"a": 4.212389945983887,
"b": 4.212389945983887,
"c": 4.212389945983887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KB6 | hard_negative | false | null | 0 | 0 | -0.080323 | true | [
"metallic"
] | null |
mp-1076927 | [
"Gd",
"Pb"
] | [
64,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.869906425476074,
"b": 4.869906425476074,
"c": 4.869906425476074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdPb3 | hard_negative | false | null | 0 | 0 | -0.377176 | true | [
"metallic"
] | null |
mp-1082 | [
"V",
"Ir"
] | [
23,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.8168160915374756,
"b": 3.8168160915374756,
"c": 3.8168160915374756,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VIr3 | hard_negative | false | null | 0 | 0.015957 | -0.542072 | true | [
"metallic"
] | null |
mp-10871 | [
"Al",
"Au"
] | [
13,
79
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2239420413970947,
"b": 3.2239420413970947,
"c": 3.2239420413970947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlAu | hard_negative | false | null | 0 | 0.152195 | -0.270786 | true | [
"metallic"
] | null |
mp-10879 | [
"Al",
"Ce"
] | [
58,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.673358917236328,
"b": 3.673358917236328,
"c": 3.673358917236328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeAl | hard_negative | false | null | 0 | 0.104271 | -0.291246 | true | [
"metallic"
] | null |
mp-10889 | [
"Al",
"La"
] | [
57,
57,
57,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.977451801300049,
"b": 4.977451801300049,
"c": 4.977451801300049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Al | hard_negative | false | null | 0 | 0.040546 | -0.217358 | true | [
"metallic"
] | null |
mp-1089 | [
"Ti",
"Ir"
] | [
22,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.8576817512512207,
"b": 3.8576817512512207,
"c": 3.8576817512512207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiIr3 | hard_negative | false | null | 0 | 0 | -0.732922 | true | [
"metallic"
] | null |
mp-10890 | [
"Li",
"Al"
] | [
3,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9958369731903076,
"b": 3.9958369731903076,
"c": 3.9958369731903076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiAl3 | hard_negative | true | 1 | 0 | 0.01095 | -0.09329 | true | [
"li",
"metallic"
] | null |
mp-10902 | [
"Al",
"Pr"
] | [
59,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.759613513946533,
"b": 3.759613513946533,
"c": 3.759613513946533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrAl | hard_negative | false | null | 0 | 0.076994 | -0.364127 | true | [
"metallic"
] | null |
mp-10903 | [
"Al",
"Pt"
] | [
13,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.091546058654785,
"b": 3.091546058654785,
"c": 3.091546058654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlPt | hard_negative | false | null | 0 | 0.110732 | -1.020283 | true | [
"metallic"
] | null |
mp-10907 | [
"Al",
"Pu"
] | [
94,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.253897190093994,
"b": 4.253897190093994,
"c": 4.253897190093994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuAl3 | hard_negative | false | null | 0 | 0.045442 | -0.361573 | true | [
"metallic"
] | null |
mp-10908 | [
"Al",
"Re"
] | [
13,
75
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0627429485321045,
"b": 3.0627429485321045,
"c": 3.0627429485321045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlRe | hard_negative | false | null | 0 | 0.305362 | -0.076833 | true | [
"metallic"
] | null |
mp-1092 | [
"Ho",
"Hg"
] | [
67,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.676156759262085,
"b": 3.676156759262085,
"c": 3.676156759262085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoHg | hard_negative | false | null | 0 | 0 | -0.573106 | true | [
"metallic"
] | null |
mp-1094082 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.862626075744629,
"b": 3.862626075744629,
"c": 3.862626075744629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni4O | hard_negative | false | null | 0 | 1.389964 | 0.90273 | true | [
"oxide",
"metallic"
] | null |
mp-1094084 | [
"N",
"Ni"
] | [
28,
28,
28,
28,
7,
7,
7
] | 7 | 2 | [
[
0,
0.5,
0
],
[
0.5,
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
]
] | {
"a": 3.9611120223999023,
"b": 3.9611120223999023,
"c": 3.9611120223999023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni4N3 | hard_negative | false | null | 0 | 0.29447 | 0.29447 | true | [
"metallic"
] | null |
mp-1094090 | [
"N",
"Ni"
] | [
28,
28,
28,
28,
7
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7151389122009277,
"b": 3.7151389122009277,
"c": 3.7151389122009277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni4N | hard_negative | false | null | 0 | 0.066688 | 0.066688 | true | [
"metallic"
] | null |
mp-1094096 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
8,
8,
8
] | 7 | 2 | [
[
0,
0.5,
0
],
[
0.5,
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
]
] | {
"a": 4.164039134979248,
"b": 4.164039134979248,
"c": 4.164039134979248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni4O3 | hard_negative | false | null | 0 | 0.430992 | -0.613081 | true | [
"oxide",
"metallic"
] | null |
mp-1094669 | [
"Mg",
"Sn"
] | [
12,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.62314772605896,
"b": 3.62314772605896,
"c": 3.62314772605896,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgSn | hard_negative | false | null | 0 | 0.055988 | -0.069336 | true | [
"metallic"
] | null |
mp-1094670 | [
"Li",
"Mg"
] | [
3,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.411068916320801,
"b": 4.411068916320801,
"c": 4.411068916320801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiMg3 | hard_negative | true | 1 | 0 | 0.033975 | -0.007838 | true | [
"li",
"metallic"
] | null |
mp-1094705 | [
"Y",
"Sn"
] | [
39,
50
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.800304889678955,
"b": 3.800304889678955,
"c": 3.800304889678955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YSn | hard_negative | false | null | 0 | 0.174315 | -0.557741 | true | [
"metallic"
] | null |
mp-1094724 | [
"Mg",
"Sb"
] | [
12,
12,
12,
51
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.522793769836426,
"b": 4.522793769836426,
"c": 4.522793769836426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3Sb | hard_negative | false | null | 0 | 0.073689 | -0.193893 | true | [
"metallic"
] | null |
mp-1094726 | [
"Mg",
"Ti"
] | [
12,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.355945110321045,
"b": 3.355945110321045,
"c": 3.355945110321045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgTi | hard_negative | false | null | 0 | 0.276471 | 0.276471 | true | [
"metallic"
] | null |
mp-1094731 | [
"Mg",
"Sr"
] | [
38,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.942525863647461,
"b": 4.942525863647461,
"c": 4.942525863647461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrMg3 | hard_negative | false | null | 0 | 0.102616 | 0.025682 | true | [
"metallic"
] | null |
mp-1094743 | [
"Mg",
"Zr"
] | [
12,
40
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5266199111938477,
"b": 3.5266199111938477,
"c": 3.5266199111938477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgZr | hard_negative | false | null | 0 | 0.10289 | 0.10289 | true | [
"metallic"
] | null |
mp-1094768 | [
"Mg",
"Zr"
] | [
12,
40,
40,
40
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.4806389808654785,
"b": 4.4806389808654785,
"c": 4.4806389808654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgZr3 | hard_negative | false | null | 0 | 0.019267 | 0.019267 | true | [
"metallic"
] | null |
mp-1094769 | [
"Mg",
"Y"
] | [
39,
39,
39,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.945907115936279,
"b": 4.945907115936279,
"c": 4.945907115936279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Mg | hard_negative | false | null | 0 | 0.101285 | 0.064097 | true | [
"metallic"
] | null |
mp-1094779 | [
"Mg",
"Zn"
] | [
12,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2629170417785645,
"b": 3.2629170417785645,
"c": 3.2629170417785645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgZn | hard_negative | false | null | 0 | 0.043205 | -0.063049 | true | [
"metallic"
] | null |
mp-1094786 | [
"Mg",
"Sr"
] | [
38,
38,
38,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.650219917297363,
"b": 5.650219917297363,
"c": 5.650219917297363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3Mg | hard_negative | false | null | 0 | 0.074383 | 0.040572 | true | [
"metallic"
] | null |
mp-1094791 | [
"Mg",
"Zn"
] | [
12,
12,
12,
30
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.275517463684082,
"b": 4.275517463684082,
"c": 4.275517463684082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3Zn | hard_negative | false | null | 0 | 0.056218 | 0.003091 | true | [
"metallic"
] | null |
mp-1094792 | [
"Mg",
"Zr"
] | [
12,
12,
12,
40
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.442205429077148,
"b": 4.442205429077148,
"c": 4.442205429077148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3Zr | hard_negative | false | null | 0 | 0.058783 | 0.058783 | true | [
"metallic"
] | null |
mp-1094802 | [
"Mg",
"Sn"
] | [
12,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.670273780822754,
"b": 4.670273780822754,
"c": 4.670273780822754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgSn3 | hard_negative | false | null | 0 | 0.034546 | -0.028116 | true | [
"metallic"
] | null |
mp-1094839 | [
"Mg",
"Cd"
] | [
12,
48,
48,
48
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.39498233795166,
"b": 4.39498233795166,
"c": 4.39498233795166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgCd3 | hard_negative | false | null | 0 | 0.018097 | -0.029219 | true | [
"metallic"
] | null |
mp-1094849 | [
"Mg",
"Ga"
] | [
12,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3294594287872314,
"b": 3.3294594287872314,
"c": 3.3294594287872314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgGa | hard_negative | false | null | 0 | 0.022138 | -0.111085 | true | [
"metallic"
] | null |
mp-1094855 | [
"Mg",
"La"
] | [
57,
57,
57,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.139095306396484,
"b": 5.139095306396484,
"c": 5.139095306396484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Mg | hard_negative | false | null | 0 | 0.043495 | -0.006907 | true | [
"metallic"
] | null |
mp-1094857 | [
"Mg",
"Ca"
] | [
20,
20,
20,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.288813591003418,
"b": 5.288813591003418,
"c": 5.288813591003418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Mg | hard_negative | false | null | 0 | 0.043458 | -0.000604 | true | [
"metallic"
] | null |
mp-1094867 | [
"Mg",
"Zn"
] | [
12,
30,
30,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9662864208221436,
"b": 3.9662864208221436,
"c": 3.9662864208221436,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgZn3 | hard_negative | false | null | 0 | 0.051993 | -0.046981 | true | [
"metallic"
] | null |
mp-1094874 | [
"Zr",
"Sn"
] | [
40,
50
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5800859928131104,
"b": 3.5800859928131104,
"c": 3.5800859928131104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrSn | hard_negative | false | null | 0 | 0.291962 | -0.310181 | true | [
"metallic"
] | null |
mp-1094889 | [
"Li",
"Mg"
] | [
3,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4153261184692383,
"b": 3.4153261184692383,
"c": 3.4153261184692383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiMg | hard_negative | true | 1 | 0 | 0.006519 | -0.045694 | true | [
"li",
"metallic"
] | null |
mp-1094904 | [
"Mg",
"Ce"
] | [
58,
58,
58,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.814688205718994,
"b": 4.814688205718994,
"c": 4.814688205718994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ce3Mg | hard_negative | false | null | 0 | 0.103014 | 0.084818 | true | [
"metallic"
] | null |
mp-1094922 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.7539472579956055,
"b": 4.7539472579956055,
"c": 4.7539472579956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaMg3 | hard_negative | false | null | 0 | 0.078198 | -0.009926 | true | [
"metallic"
] | null |
mp-1094958 | [
"Mg",
"Hf"
] | [
72,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.433375835418701,
"b": 4.433375835418701,
"c": 4.433375835418701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfMg3 | hard_negative | false | null | 0 | 0.166751 | 0.166751 | true | [
"metallic"
] | null |
mp-1094967 | [
"Mg",
"Sb"
] | [
12,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6553080081939697,
"b": 3.6553080081939697,
"c": 3.6553080081939697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgSb | hard_negative | false | null | 0 | 0.16906 | -0.187716 | true | [
"metallic"
] | null |
mp-1094969 | [
"Mg",
"Ga"
] | [
12,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.1283979415893555,
"b": 4.1283979415893555,
"c": 4.1283979415893555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgGa3 | hard_negative | false | null | 0 | 0.020107 | -0.081109 | true | [
"metallic"
] | null |
mp-1094980 | [
"Ca",
"Zn"
] | [
20,
30,
30,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.334836006164551,
"b": 4.334836006164551,
"c": 4.334836006164551,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaZn3 | hard_negative | false | null | 0 | 0.15891 | -0.106513 | true | [
"metallic"
] | null |
mp-1094990 | [
"Mg",
"Hf"
] | [
72,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.487394094467163,
"b": 3.487394094467163,
"c": 3.487394094467163,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfMg | hard_negative | false | null | 0 | 0.231854 | 0.231854 | true | [
"metallic"
] | null |
mp-1096797 | [
"B",
"Hg"
] | [
80,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.20013800263404846,
0.5,
0.5
],
[
0.5,
0.5,
0.7998620271682739
],
[
0.5,
0.5,
0.20013800263404846
],
[
0.5,
0.20013800263404846,
0.5
],
[
0.5,
0.7998620271682739,
0.5
],
[
0.7998620271682739,
0.5,... | {
"a": 4.193085193634033,
"b": 4.193085193634033,
"c": 4.193085193634033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgB6 | hard_negative | false | null | 0 | 0.405588 | 0.405588 | true | [
"metallic"
] | null |
mp-1096825 | [
"B",
"Pb"
] | [
5,
5,
5,
5,
5,
5,
82
] | 7 | 2 | [
[
0.20300300419330597,
0.5,
0.5
],
[
0.5,
0.5,
0.7969970107078552
],
[
0.5,
0.5,
0.20300300419330597
],
[
0.5,
0.20300300419330597,
0.5
],
[
0.5,
0.7969970107078552,
0.5
],
[
0.7969970107078552,
0.5,
0.5
],
[
0,
... | {
"a": 4.221808910369873,
"b": 4.221808910369873,
"c": 4.221808910369873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | B6Pb | general_inorganic | false | null | 0.9206 | 0.1151 | 0.1151 | false | null | null |
mp-1096844 | [
"B",
"Bi"
] | [
83,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.201664999127388,
0.5,
0.5
],
[
0.5,
0.5,
0.7983350157737732
],
[
0.5,
0.5,
0.201664999127388
],
[
0.5,
0.201664999127388,
0.5
],
[
0.5,
0.7983350157737732,
0.5
],
[
0.7983350157737732,
0.5,
0... | {
"a": 4.214034080505371,
"b": 4.214034080505371,
"c": 4.214034080505371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiB6 | hard_negative | false | null | 0 | 0.339287 | 0.339287 | true | [
"metallic"
] | null |
mp-1096854 | [
"Ca",
"As"
] | [
20,
20,
20,
33,
33
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.447017192840576,
"b": 5.447017192840576,
"c": 5.447017192840576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3As2 | hard_negative | false | null | 0 | 0.362518 | -0.968126 | true | [
"metallic"
] | null |
mp-1100771 | [
"Ti",
"Tl"
] | [
22,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.600543975830078,
"b": 4.600543975830078,
"c": 4.600543975830078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiTl3 | hard_negative | false | null | 0 | 0.300142 | 0.288851 | true | [
"metallic"
] | null |
mp-1100773 | [
"Y",
"Cd"
] | [
39,
39,
39,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.879127025604248,
"b": 4.879127025604248,
"c": 4.879127025604248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Cd | hard_negative | false | null | 0 | 0.102938 | -0.054997 | true | [
"metallic"
] | null |
mp-1100774 | [
"N",
"U"
] | [
92,
92,
92,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.031552791595459,
"b": 4.031552791595459,
"c": 4.031552791595459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3N | hard_negative | false | null | 0 | 0.957209 | 0.166367 | true | [
"metallic"
] | null |
mp-1100776 | [
"Zn",
"Bi"
] | [
30,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.873164176940918,
"b": 4.873164176940918,
"c": 4.873164176940918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnBi3 | hard_negative | false | null | 0 | 0.189677 | 0.189677 | true | [
"metallic"
] | null |
mp-1100784 | [
"In",
"U"
] | [
92,
92,
92,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.4662628173828125,
"b": 4.4662628173828125,
"c": 4.4662628173828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3In | hard_negative | false | null | 0 | 0.325913 | 0.225068 | true | [
"metallic"
] | null |
mp-1103521 | [
"Sr",
"Rh"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
45,
45,
45,
45,
45
] | 13 | 2 | [
[
0.2511376738548279,
0.2511376738548279,
0.7488623261451721
],
[
0.2511376738548279,
0.7488623261451721,
0.2511376738548279
],
[
0.7488623261451721,
0.2511376738548279,
0.2511376738548279
],
[
0.7488623261451721,
0.7488623261451721,
0.7488623261451721
]... | {
"a": 7.258725643157959,
"b": 7.258725643157959,
"c": 7.258725643157959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr8Rh5 | hard_negative | false | null | 0 | 0.107822 | -0.084054 | true | [
"metallic"
] | null |
mp-1104 | [
"Mg",
"La"
] | [
57,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9775168895721436,
"b": 3.9775168895721436,
"c": 3.9775168895721436,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaMg | hard_negative | false | null | 0 | 0.005697 | -0.095107 | true | [
"metallic"
] | null |
mp-1120722 | [
"O",
"Cu"
] | [
29,
29,
29,
8,
8,
8
] | 6 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 3.9412190914154053,
"b": 3.9412190914154053,
"c": 3.9412190914154053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CuO | hard_negative | false | null | 0 | 0.335388 | -0.607407 | true | [
"oxide",
"metallic"
] | null |
mp-1121 | [
"Co",
"Ga"
] | [
31,
27
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.847229242324829,
"b": 2.847229242324829,
"c": 2.847229242324829,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaCo | hard_negative | false | null | 0 | 0 | -0.195606 | true | [
"metallic"
] | null |
mp-11221 | [
"Al",
"Sm"
] | [
62,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6711041927337646,
"b": 3.6711041927337646,
"c": 3.6711041927337646,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmAl | hard_negative | false | null | 0 | 0.055769 | -0.41386 | true | [
"metallic"
] | null |
mp-11222 | [
"Al",
"Sm"
] | [
62,
62,
62,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.848246097564697,
"b": 4.848246097564697,
"c": 4.848246097564697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sm3Al | hard_negative | false | null | 0 | 0.029456 | -0.208287 | true | [
"metallic"
] | null |
mp-11226 | [
"Al",
"Tb"
] | [
65,
65,
65,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.760923385620117,
"b": 4.760923385620117,
"c": 4.760923385620117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tb3Al | hard_negative | false | null | 0 | 0.028561 | -0.228971 | true | [
"metallic"
] | null |
mp-11229 | [
"Al",
"Y"
] | [
39,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.598886728286743,
"b": 3.598886728286743,
"c": 3.598886728286743,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YAl | hard_negative | false | null | 0 | 0.030595 | -0.437834 | true | [
"metallic"
] | null |
mp-11231 | [
"Al",
"Y"
] | [
39,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.240030765533447,
"b": 4.240030765533447,
"c": 4.240030765533447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YAl3 | hard_negative | false | null | 0 | 0.03499 | -0.43953 | true | [
"metallic"
] | null |
mp-11237 | [
"Sc",
"Ag"
] | [
21,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.421102523803711,
"b": 3.421102523803711,
"c": 3.421102523803711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScAg | hard_negative | false | null | 0 | 0 | -0.263373 | true | [
"metallic"
] | null |
mp-11240 | [
"Dy",
"Au"
] | [
66,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5711326599121094,
"b": 3.5711326599121094,
"c": 3.5711326599121094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyAu | hard_negative | false | null | 0 | 0.0394 | -0.838421 | true | [
"metallic"
] | null |
mp-11245 | [
"Ho",
"Au"
] | [
67,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5561532974243164,
"b": 3.5561532974243164,
"c": 3.5561532974243164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoAu | hard_negative | false | null | 0 | 0.037452 | -0.958153 | true | [
"metallic"
] | null |
mp-11248 | [
"Li",
"Au"
] | [
3,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.028326988220215,
"b": 4.028326988220215,
"c": 4.028326988220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiAu3 | hard_negative | true | 1 | 0 | 0 | -0.381727 | true | [
"li",
"metallic"
] | null |
mp-11249 | [
"Lu",
"Au"
] | [
71,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4966483116149902,
"b": 3.4966483116149902,
"c": 3.4966483116149902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuAu | hard_negative | false | null | 0 | 0 | -0.9867 | true | [
"metallic"
] | null |
mp-11254 | [
"Nd",
"Au"
] | [
60,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.694782018661499,
"b": 3.694782018661499,
"c": 3.694782018661499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdAu | hard_negative | false | null | 0 | 0.056351 | -0.754531 | true | [
"metallic"
] | null |
mp-11255 | [
"Pr",
"Au"
] | [
59,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7233409881591797,
"b": 3.7233409881591797,
"c": 3.7233409881591797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrAu | hard_negative | false | null | 0 | 0.060554 | -0.727352 | true | [
"metallic"
] | null |
mp-11256 | [
"Sc",
"Au"
] | [
21,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.390472173690796,
"b": 3.390472173690796,
"c": 3.390472173690796,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScAu | hard_negative | false | null | 0 | 0 | -0.857058 | true | [
"metallic"
] | null |
mp-11257 | [
"Sm",
"Au"
] | [
62,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.649367570877075,
"b": 3.649367570877075,
"c": 3.649367570877075,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmAu | hard_negative | false | null | 0 | 0.051701 | -0.783379 | true | [
"metallic"
] | null |
mp-11258 | [
"Tb",
"Au"
] | [
65,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.588662624359131,
"b": 3.588662624359131,
"c": 3.588662624359131,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbAu | hard_negative | false | null | 0 | 0.040325 | -0.832825 | true | [
"metallic"
] | null |
mp-11259 | [
"Ti",
"Au"
] | [
22,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2789440155029297,
"b": 3.2789440155029297,
"c": 3.2789440155029297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiAu | hard_negative | false | null | 0 | 0.108415 | -0.367493 | true | [
"metallic"
] | null |
mp-11260 | [
"Ti",
"Au"
] | [
22,
22,
22,
79
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.0755228996276855,
"b": 4.0755228996276855,
"c": 4.0755228996276855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Au | hard_negative | false | null | 0 | 0.123633 | -0.262851 | true | [
"metallic"
] | null |
mp-11261 | [
"Y",
"Au"
] | [
39,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.58664870262146,
"b": 3.58664870262146,
"c": 3.58664870262146,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YAu | hard_negative | false | null | 0 | 0.042604 | -0.928671 | true | [
"metallic"
] | null |
mp-11274 | [
"Be",
"Pd"
] | [
4,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8116371631622314,
"b": 2.8116371631622314,
"c": 2.8116371631622314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BePd | hard_negative | false | null | 0 | 0 | -0.592711 | true | [
"metallic"
] | null |
mp-11276 | [
"Be",
"Rh"
] | [
4,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.767888307571411,
"b": 2.767888307571411,
"c": 2.767888307571411,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeRh | hard_negative | false | null | 0 | 0 | -0.607816 | true | [
"metallic"
] | null |
mp-11279 | [
"Be",
"Ti"
] | [
22,
4
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.929262399673462,
"b": 2.929262399673462,
"c": 2.929262399673462,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiBe | hard_negative | false | null | 0 | 0.005039 | -0.140298 | true | [
"metallic"
] | null |
mp-11286 | [
"Ca",
"Hg"
] | [
20,
80
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7546546459198,
"b": 3.7546546459198,
"c": 3.7546546459198,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaHg | hard_negative | false | null | 0 | 0 | -0.592782 | true | [
"metallic"
] | null |
mp-1129 | [
"Sc",
"Ir"
] | [
21,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.218386173248291,
"b": 3.218386173248291,
"c": 3.218386173248291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScIr | hard_negative | false | null | 0 | 0 | -1.058466 | true | [
"metallic"
] | null |
mp-11290 | [
"Ca",
"Sn"
] | [
20,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.741673946380615,
"b": 4.741673946380615,
"c": 4.741673946380615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaSn3 | hard_negative | false | null | 0 | 0 | -0.406844 | true | [
"metallic"
] | null |
mp-11309 | [
"Nb",
"Cd"
] | [
41,
48,
48,
48
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.319766998291016,
"b": 4.319766998291016,
"c": 4.319766998291016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbCd3 | hard_negative | false | null | 0 | 0.144871 | 0.144871 | true | [
"metallic"
] | null |
mp-11312 | [
"V",
"Cd"
] | [
23,
23,
23,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9328770637512207,
"b": 3.9328770637512207,
"c": 3.9328770637512207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3Cd | hard_negative | false | null | 0 | 0.365187 | 0.365187 | true | [
"metallic"
] | null |
mp-11313 | [
"Zr",
"Cd"
] | [
40,
48,
48,
48
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | {
"a": 4.390196800231934,
"b": 4.390196800231934,
"c": 4.390196800231934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrCd3 | hard_negative | false | null | 0 | 0 | -0.131894 | true | [
"metallic"
] | null |
mp-11318 | [
"Ce",
"Pt"
] | [
58,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.149132251739502,
"b": 4.149132251739502,
"c": 4.149132251739502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CePt3 | hard_negative | false | null | 0 | 0 | -1.032251 | true | [
"metallic"
] | null |
mp-11358 | [
"Co",
"Ta"
] | [
73,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.622722864151001,
"b": 3.622722864151001,
"c": 3.622722864151001,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaCo3 | hard_negative | false | null | 0 | 0 | -0.240166 | true | [
"metallic"
] | null |
mp-11364 | [
"Ti",
"Cu"
] | [
22,
29
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.077147960662842,
"b": 3.077147960662842,
"c": 3.077147960662842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiCu | hard_negative | false | null | 0 | 0.08267 | -0.055841 | true | [
"metallic"
] | null |
mp-11365 | [
"Ti",
"Cu"
] | [
22,
22,
22,
29
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.968061923980713,
"b": 3.968061923980713,
"c": 3.968061923980713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Cu | hard_negative | false | null | 0 | 0.109044 | 0.024269 | true | [
"metallic"
] | null |
mp-11370 | [
"In",
"Er"
] | [
68,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.711949586868286,
"b": 3.711949586868286,
"c": 3.711949586868286,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErIn | hard_negative | false | null | 0 | 0 | -0.553202 | true | [
"metallic"
] | null |
mp-11372 | [
"Sn",
"Er"
] | [
68,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.673027038574219,
"b": 4.673027038574219,
"c": 4.673027038574219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErSn3 | hard_negative | false | null | 0 | 0.030884 | -0.389093 | true | [
"metallic"
] | null |
mp-11374 | [
"Dy",
"Tl"
] | [
66,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7629334926605225,
"b": 3.7629334926605225,
"c": 3.7629334926605225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyTl | hard_negative | false | null | 0 | 0 | -0.450012 | true | [
"metallic"
] | null |
mp-11375 | [
"Eu",
"Hg"
] | [
63,
80
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8709700107574463,
"b": 3.8709700107574463,
"c": 3.8709700107574463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuHg | hard_negative | false | null | 0 | 0 | -0.612524 | true | [
"metallic"
] | null |
mp-11388 | [
"Ga",
"Ir"
] | [
31,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.02850079536438,
"b": 3.02850079536438,
"c": 3.02850079536438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaIr | hard_negative | false | null | 0 | 0 | -0.456335 | true | [
"metallic"
] | null |
mp-11406 | [
"Ga",
"Pr"
] | [
59,
59,
59,
31
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.8816633224487305,
"b": 4.8816633224487305,
"c": 4.8816633224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3Ga | hard_negative | false | null | 0 | 0.083244 | -0.266906 | true | [
"metallic"
] | null |
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