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-13161 | [
"O",
"Zn"
] | [
30,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.6918559074401855,
"b": 2.6918559074401855,
"c": 2.6918559074401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnO | hard_negative | false | null | 0 | 0.717209 | -1.07369 | true | [
"oxide",
"metallic"
] | null |
mp-1327 | [
"Mg",
"Nd"
] | [
60,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.891474723815918,
"b": 3.891474723815918,
"c": 3.891474723815918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdMg | hard_negative | false | null | 0 | 0 | -0.093786 | true | [
"metallic"
] | null |
mp-1335 | [
"V",
"Fe"
] | [
23,
26
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9395062923431396,
"b": 2.9395062923431396,
"c": 2.9395062923431396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VFe | hard_negative | false | null | 0 | 0.02271 | -0.127012 | true | [
"metallic"
] | null |
mp-1339 | [
"Nb",
"Ir"
] | [
41,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.91340970993042,
"b": 3.91340970993042,
"c": 3.91340970993042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbIr3 | hard_negative | false | null | 0 | 0.002251 | -0.609849 | true | [
"metallic"
] | null |
mp-13480 | [
"N",
"Cu"
] | [
29,
29,
29,
7
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.489490032196045,
"b": 3.489490032196045,
"c": 3.489490032196045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cu3N | hard_negative | false | null | 0 | 0.801885 | 0.801885 | true | [
"metallic"
] | null |
mp-13496 | [
"Zr",
"Pd"
] | [
40,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.360045909881592,
"b": 3.360045909881592,
"c": 3.360045909881592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrPd | hard_negative | false | null | 0 | 0.064526 | -0.628575 | true | [
"metallic"
] | null |
mp-1386 | [
"Ho",
"Pb"
] | [
67,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.843682765960693,
"b": 4.843682765960693,
"c": 4.843682765960693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoPb3 | hard_negative | false | null | 0 | 0 | -0.254793 | true | [
"metallic"
] | null |
mp-1395 | [
"V",
"Ru"
] | [
23,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0028316974639893,
"b": 3.0028316974639893,
"c": 3.0028316974639893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VRu | hard_negative | false | null | 0 | 0 | -0.306897 | true | [
"metallic"
] | null |
mp-1408 | [
"Mg",
"Hg"
] | [
12,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4470605850219727,
"b": 3.4470605850219727,
"c": 3.4470605850219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgHg | hard_negative | false | null | 0 | 0 | -0.197229 | true | [
"metallic"
] | null |
mp-1418 | [
"Fe",
"Ni"
] | [
26,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.5104167461395264,
"b": 3.5104167461395264,
"c": 3.5104167461395264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeNi3 | hard_negative | false | null | 0 | 0 | -0.089759 | true | [
"metallic"
] | null |
mp-1420858 | [
"N",
"Bi"
] | [
83,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1795639991760254,
"b": 3.1795639991760254,
"c": 3.1795639991760254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiN | hard_negative | false | null | 0 | 1.153913 | 1.153913 | true | [
"metallic"
] | null |
mp-1428312 | [
"N",
"Ag"
] | [
47,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8743019104003906,
"b": 2.8743019104003906,
"c": 2.8743019104003906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgN | hard_negative | false | null | 0 | 1.651858 | 1.651858 | true | [
"metallic"
] | null |
mp-1429856 | [
"O",
"Cr"
] | [
24,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 3.666722059249878,
"b": 3.666722059249878,
"c": 3.666722059249878,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrO3 | hard_negative | false | null | 0 | 0.402243 | -1.155133 | true | [
"oxide",
"metallic"
] | null |
mp-1431697 | [
"N",
"Sb"
] | [
51,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.050544023513794,
"b": 3.050544023513794,
"c": 3.050544023513794,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SbN | hard_negative | false | null | 0 | 1.226798 | 1.226798 | true | [
"metallic"
] | null |
mp-1438 | [
"Zr",
"Ir"
] | [
40,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.959684133529663,
"b": 3.959684133529663,
"c": 3.959684133529663,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrIr3 | hard_negative | false | null | 0 | 0 | -0.830499 | true | [
"metallic"
] | null |
mp-1471 | [
"Al",
"Zr"
] | [
40,
40,
40,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.376743316650391,
"b": 4.376743316650391,
"c": 4.376743316650391,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Al | hard_negative | false | null | 0 | 0 | -0.318825 | true | [
"metallic"
] | null |
mp-1481 | [
"Sn",
"Te"
] | [
50,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9047000408172607,
"b": 3.9047000408172607,
"c": 3.9047000408172607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnTe | hard_negative | false | null | 0 | 0.227591 | -0.037459 | true | [
"metallic"
] | null |
mp-1486 | [
"Ni",
"Zn"
] | [
30,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8891279697418213,
"b": 2.8891279697418213,
"c": 2.8891279697418213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnNi | hard_negative | false | null | 0 | 0.009158 | -0.245813 | true | [
"metallic"
] | null |
mp-1487 | [
"Al",
"Ni"
] | [
13,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8597114086151123,
"b": 2.8597114086151123,
"c": 2.8597114086151123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlNi | hard_negative | false | null | 0 | 0 | -0.684901 | true | [
"metallic"
] | null |
mp-1505 | [
"Mg",
"Tm"
] | [
69,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7469704151153564,
"b": 3.7469704151153564,
"c": 3.7469704151153564,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmMg | hard_negative | false | null | 0 | 0 | -0.074637 | true | [
"metallic"
] | null |
mp-1518 | [
"Rh",
"Ce"
] | [
58,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.036646842956543,
"b": 4.036646842956543,
"c": 4.036646842956543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeRh3 | hard_negative | false | null | 0 | 0 | -0.657204 | true | [
"metallic"
] | null |
mp-1524257 | [
"In",
"Eu"
] | [
63,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9478049278259277,
"b": 3.9478049278259277,
"c": 3.9478049278259277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuIn | hard_negative | false | null | 0 | 0 | -0.602082 | true | [
"metallic"
] | null |
mp-1529 | [
"Lu",
"Ir"
] | [
71,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.328460693359375,
"b": 3.328460693359375,
"c": 3.328460693359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuIr | hard_negative | false | null | 0 | 0 | -1.01169 | true | [
"metallic"
] | null |
mp-1533 | [
"Nd",
"Tl"
] | [
60,
60,
60,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.988793849945068,
"b": 4.988793849945068,
"c": 4.988793849945068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3Tl | hard_negative | false | null | 0 | 0.001389 | -0.208956 | true | [
"metallic"
] | null |
mp-1537768 | [
"Mn",
"Ir"
] | [
25,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0323073863983154,
"b": 3.0323073863983154,
"c": 3.0323073863983154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnIr | hard_negative | false | null | 0 | 0 | -0.468654 | true | [
"metallic"
] | null |
mp-1538115 | [
"Mg",
"In"
] | [
12,
49
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5714027881622314,
"b": 3.5714027881622314,
"c": 3.5714027881622314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgIn | hard_negative | false | null | 0 | 0.033975 | -0.042037 | true | [
"metallic"
] | null |
mp-1540 | [
"Ho",
"Tl"
] | [
67,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.747427463531494,
"b": 3.747427463531494,
"c": 3.747427463531494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoTl | hard_negative | false | null | 0 | 0 | -0.428563 | true | [
"metallic"
] | null |
mp-1548 | [
"Mg",
"Pr"
] | [
59,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.918471097946167,
"b": 3.918471097946167,
"c": 3.918471097946167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrMg | hard_negative | false | null | 0 | 0 | -0.090499 | true | [
"metallic"
] | null |
mp-1549 | [
"Tb",
"Pt"
] | [
65,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.1049981117248535,
"b": 4.1049981117248535,
"c": 4.1049981117248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbPt3 | hard_negative | false | null | 0 | 0 | -1.090901 | true | [
"metallic"
] | null |
mp-15660 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
6,
6,
6
] | 7 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | {
"a": 4.470766067504883,
"b": 4.470766067504883,
"c": 4.470766067504883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb4C3 | hard_negative | false | null | 0 | 0.166631 | -0.433097 | true | [
"metallic"
] | null |
mp-1571 | [
"Pd",
"Pr"
] | [
59,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.1886677742004395,
"b": 4.1886677742004395,
"c": 4.1886677742004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrPd3 | hard_negative | false | null | 0 | 0 | -0.758332 | true | [
"metallic"
] | null |
mp-1600 | [
"Ba",
"Hg"
] | [
56,
56,
56,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 36 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.15328845381736755,
0.15328845381736755,
0.15328845381736755
],
[
0.15328845381736755,
0.8467115163803101,
0.15328845381736755
],
[
0.153288453817367... | {
"a": 9.99592113494873,
"b": 9.99592113494873,
"c": 9.99592113494873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaHg11 | hard_negative | false | null | 0 | 0.023562 | -0.135666 | true | [
"metallic"
] | null |
mp-1603 | [
"Ga",
"Tm"
] | [
69,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.199888229370117,
"b": 4.199888229370117,
"c": 4.199888229370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmGa3 | hard_negative | false | null | 0 | 0.010814 | -0.534979 | true | [
"metallic"
] | null |
mp-1608 | [
"Zr",
"Hg"
] | [
40,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.417740821838379,
"b": 4.417740821838379,
"c": 4.417740821838379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrHg3 | hard_negative | false | null | 0 | 0.021713 | -0.061654 | true | [
"metallic"
] | null |
mp-1625 | [
"Sn",
"Sb"
] | [
50,
51
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8033080101013184,
"b": 3.8033080101013184,
"c": 3.8033080101013184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnSb | hard_negative | false | null | 0 | 0.137171 | 0.137171 | true | [
"metallic"
] | null |
mp-1635 | [
"Mg",
"Tb"
] | [
65,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.798865795135498,
"b": 3.798865795135498,
"c": 3.798865795135498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbMg | hard_negative | false | null | 0 | 0 | -0.068605 | true | [
"metallic"
] | null |
mp-1636 | [
"Mn",
"Sb"
] | [
25,
25,
25,
51
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8133819103240967,
"b": 3.8133819103240967,
"c": 3.8133819103240967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn3Sb | hard_negative | false | null | 0 | 0.092419 | -0.069139 | true | [
"metallic"
] | null |
mp-1649 | [
"Fe",
"Pt"
] | [
26,
26,
26,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.750854015350342,
"b": 3.750854015350342,
"c": 3.750854015350342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe3Pt | hard_negative | false | null | 0 | 0.043079 | -0.072919 | true | [
"metallic"
] | null |
mp-1660 | [
"Zn",
"Er"
] | [
68,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5078983306884766,
"b": 3.5078983306884766,
"c": 3.5078983306884766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErZn | hard_negative | false | null | 0 | 0 | -0.393381 | true | [
"metallic"
] | null |
mp-16728 | [
"P",
"Sc"
] | [
21,
15
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2792809009552,
"b": 3.2792809009552,
"c": 3.2792809009552,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScP | hard_negative | false | null | 0 | 0.558457 | -1.107797 | true | [
"metallic"
] | null |
mp-16731 | [
"P",
"Y"
] | [
39,
15
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.478940010070801,
"b": 3.478940010070801,
"c": 3.478940010070801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YP | hard_negative | false | null | 0 | 0.550771 | -1.306382 | true | [
"metallic"
] | null |
mp-16732 | [
"As",
"Y"
] | [
39,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5867719650268555,
"b": 3.5867719650268555,
"c": 3.5867719650268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YAs | hard_negative | false | null | 0 | 0.484015 | -1.334102 | true | [
"metallic"
] | null |
mp-1678 | [
"Rh",
"Pu"
] | [
94,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.02138090133667,
"b": 4.02138090133667,
"c": 4.02138090133667,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuRh3 | hard_negative | false | null | 0 | 0 | -0.296091 | true | [
"metallic"
] | null |
mp-1681 | [
"Sn",
"La"
] | [
57,
57,
57,
50
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.0385823249816895,
"b": 5.0385823249816895,
"c": 5.0385823249816895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Sn | hard_negative | false | null | 0 | 0.003569 | -0.556394 | true | [
"metallic"
] | null |
mp-1684 | [
"Zn",
"Au"
] | [
30,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.150052547454834,
"b": 3.150052547454834,
"c": 3.150052547454834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnAu | hard_negative | false | null | 0 | 0 | -0.221881 | true | [
"metallic"
] | null |
mp-170 | [
"Cd",
"Ho"
] | [
67,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7049245834350586,
"b": 3.7049245834350586,
"c": 3.7049245834350586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoCd | hard_negative | false | null | 0 | 0 | -0.292021 | true | [
"metallic"
] | null |
mp-1723 | [
"Al",
"U"
] | [
92,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.2798638343811035,
"b": 4.2798638343811035,
"c": 4.2798638343811035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UAl3 | hard_negative | false | null | 0 | 0 | -0.264969 | true | [
"metallic"
] | null |
mp-1742 | [
"Rh",
"Gd"
] | [
64,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4479527473449707,
"b": 3.4479527473449707,
"c": 3.4479527473449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdRh | hard_negative | false | null | 0 | 0 | -0.791629 | true | [
"metallic"
] | null |
mp-1756 | [
"B",
"Th"
] | [
90,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.8023530840873718,
0.5,
0.5
],
[
0.19764694571495056,
0.5,
0.5
],
[
0.5,
0.5,
0.8023530840873718
],
[
0.5,
0.5,
0.19764694571495056
],
[
0.5,
0.19764694571495056,
0.5
],
[
0.5,
0.8023530840873718,... | {
"a": 4.108983516693115,
"b": 4.108983516693115,
"c": 4.108983516693115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThB6 | hard_negative | false | null | 0 | 0 | -0.526871 | true | [
"metallic"
] | null |
mp-177 | [
"Sb",
"U"
] | [
92,
51
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.753478765487671,
"b": 3.753478765487671,
"c": 3.753478765487671,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | USb | hard_negative | false | null | 0 | 0 | -0.576318 | true | [
"metallic"
] | null |
mp-1780 | [
"Sc",
"Rh"
] | [
21,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2169060707092285,
"b": 3.2169060707092285,
"c": 3.2169060707092285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScRh | hard_negative | false | null | 0 | 0 | -1.031211 | true | [
"metallic"
] | null |
mp-1795 | [
"F",
"Nb"
] | [
41,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.195027828216553,
"b": 4.195027828216553,
"c": 4.195027828216553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbF3 | hard_negative | false | null | 0 | 0.16711 | -2.807685 | true | [
"halide",
"metallic"
] | null |
mp-183 | [
"Cd",
"Ce"
] | [
58,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.850493907928467,
"b": 3.850493907928467,
"c": 3.850493907928467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeCd | hard_negative | false | null | 0 | 0.08205 | -0.166636 | true | [
"metallic"
] | null |
mp-1830 | [
"Te",
"Np"
] | [
93,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7786269187927246,
"b": 3.7786269187927246,
"c": 3.7786269187927246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpTe | hard_negative | false | null | 0 | 0.074264 | -0.761156 | true | [
"metallic"
] | null |
mp-1837 | [
"Cu",
"Tb"
] | [
65,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4555065631866455,
"b": 3.4555065631866455,
"c": 3.4555065631866455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbCu | hard_negative | false | null | 0 | 0 | -0.253565 | true | [
"metallic"
] | null |
mp-1857 | [
"Cd",
"Yb"
] | [
70,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6534299850463867,
"b": 3.6534299850463867,
"c": 3.6534299850463867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbCd | hard_negative | false | null | 0 | 0 | -0.378475 | true | [
"metallic"
] | null |
mp-18695 | [
"Fe",
"Co"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27
] | 16 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.24772220849990845,
0.24772220849990845,
0.24772220849990845
],
[
... | {
"a": 5.726011753082275,
"b": 5.726011753082275,
"c": 5.726011753082275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe15Co | hard_negative | false | null | 0 | 0.000986 | -0.009418 | true | [
"metallic"
] | null |
mp-1877 | [
"Al",
"Ho"
] | [
67,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.214917182922363,
"b": 4.214917182922363,
"c": 4.214917182922363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoAl3 | hard_negative | false | null | 0 | 0.015975 | -0.455262 | true | [
"metallic"
] | null |
mp-188 | [
"Al",
"Pt"
] | [
13,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.8899316787719727,
"b": 3.8899316787719727,
"c": 3.8899316787719727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlPt3 | hard_negative | false | null | 0 | 0.01389 | -0.739236 | true | [
"metallic"
] | null |
mp-1885 | [
"Al",
"Ir"
] | [
13,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9945547580718994,
"b": 2.9945547580718994,
"c": 2.9945547580718994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlIr | hard_negative | false | null | 0 | 0 | -1.070603 | true | [
"metallic"
] | null |
mp-1886 | [
"Tb",
"Tl"
] | [
65,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.722125053405762,
"b": 4.722125053405762,
"c": 4.722125053405762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbTl3 | hard_negative | false | null | 0 | 0 | -0.242863 | true | [
"metallic"
] | null |
mp-190 | [
"O",
"Re"
] | [
75,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.765153408050537,
"b": 3.765153408050537,
"c": 3.765153408050537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReO3 | hard_negative | false | null | 0 | 0 | -2.134489 | true | [
"oxide",
"metallic"
] | null |
mp-1902 | [
"Mn",
"Pd"
] | [
25,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1101250648498535,
"b": 3.1101250648498535,
"c": 3.1101250648498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnPd | hard_negative | false | null | 0 | 0.009347 | -0.192598 | true | [
"metallic"
] | null |
mp-191 | [
"Y",
"Rh"
] | [
39,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4178497791290283,
"b": 3.4178497791290283,
"c": 3.4178497791290283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YRh | hard_negative | false | null | 0 | 0 | -0.830693 | true | [
"metallic"
] | null |
mp-1911 | [
"Sn",
"Ce"
] | [
58,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.7215447425842285,
"b": 4.7215447425842285,
"c": 4.7215447425842285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeSn3 | hard_negative | false | null | 0 | 0 | -0.53464 | true | [
"metallic"
] | null |
mp-1912 | [
"Zn",
"Ag"
] | [
30,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.142335891723633,
"b": 3.142335891723633,
"c": 3.142335891723633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnAg | hard_negative | false | null | 0 | 0.011211 | -0.024371 | true | [
"metallic"
] | null |
mp-1913 | [
"Er",
"Pt"
] | [
68,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.07338809967041,
"b": 4.07338809967041,
"c": 4.07338809967041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErPt3 | hard_negative | false | null | 0 | 0 | -1.144344 | true | [
"metallic"
] | null |
mp-1918 | [
"Fe",
"Rh"
] | [
26,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9920926094055176,
"b": 2.9920926094055176,
"c": 2.9920926094055176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeRh | hard_negative | false | null | 0 | 0 | -0.04385 | true | [
"metallic"
] | null |
mp-1921 | [
"Te",
"Th"
] | [
90,
52
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8669300079345703,
"b": 3.8669300079345703,
"c": 3.8669300079345703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThTe | hard_negative | false | null | 0 | 0 | -1.231722 | true | [
"metallic"
] | null |
mp-1929 | [
"B",
"Nd"
] | [
60,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.8001338839530945,
0.5,
0.5
],
[
0.19986611604690552,
0.5,
0.5
],
[
0.5,
0.5,
0.8001338839530945
],
[
0.5,
0.5,
0.19986611604690552
],
[
0.5,
0.19986611604690552,
0.5
],
[
0.5,
0.8001338839530945,... | {
"a": 4.12958288192749,
"b": 4.12958288192749,
"c": 4.12958288192749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdB6 | hard_negative | false | null | 0 | 0 | -0.541821 | true | [
"metallic"
] | null |
mp-19390 | [
"O",
"W"
] | [
74,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 3.8062047958374023,
"b": 3.8062047958374023,
"c": 3.8062047958374023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | WO3 | general_inorganic | false | null | 1.1124 | 0.007691 | -2.183169 | false | [
"oxide"
] | null |
mp-1941 | [
"Ni",
"Ga"
] | [
31,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8775811195373535,
"b": 2.8775811195373535,
"c": 2.8775811195373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaNi | hard_negative | false | null | 0 | 0.042973 | -0.355665 | true | [
"metallic"
] | null |
mp-1948 | [
"Ag",
"La"
] | [
57,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8114194869995117,
"b": 3.8114194869995117,
"c": 3.8114194869995117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaAg | hard_negative | false | null | 0 | 0 | -0.277488 | true | [
"metallic"
] | null |
mp-195 | [
"Ho",
"Pt"
] | [
67,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.084476947784424,
"b": 4.084476947784424,
"c": 4.084476947784424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoPt3 | hard_negative | false | null | 0 | 0 | -1.125324 | true | [
"metallic"
] | null |
mp-1955 | [
"Cu",
"Er"
] | [
68,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3997676372528076,
"b": 3.3997676372528076,
"c": 3.3997676372528076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErCu | hard_negative | false | null | 0 | 0 | -0.284539 | true | [
"metallic"
] | null |
mp-1971 | [
"Cu",
"Ho"
] | [
67,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.41849422454834,
"b": 3.41849422454834,
"c": 3.41849422454834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoCu | hard_negative | false | null | 0 | 0 | -0.276589 | true | [
"metallic"
] | null |
mp-19736 | [
"Te",
"Eu"
] | [
63,
52
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.012493133544922,
"b": 4.012493133544922,
"c": 4.012493133544922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuTe | hard_negative | false | null | 0 | 0.287631 | -1.704949 | true | [
"metallic"
] | null |
mp-19762 | [
"Pb",
"U"
] | [
92,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.839177131652832,
"b": 4.839177131652832,
"c": 4.839177131652832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UPb3 | hard_negative | false | null | 0 | 0.157365 | 0.157365 | true | [
"metallic"
] | null |
mp-19764 | [
"In",
"Pr"
] | [
59,
59,
59,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.034424304962158,
"b": 5.034424304962158,
"c": 5.034424304962158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3In | hard_negative | false | null | 0 | 0 | -0.359187 | true | [
"metallic"
] | null |
mp-1977 | [
"Sn",
"Nd"
] | [
60,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.762516975402832,
"b": 4.762516975402832,
"c": 4.762516975402832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdSn3 | hard_negative | false | null | 0 | 0 | -0.500385 | true | [
"metallic"
] | null |
mp-1979 | [
"Pd",
"Ho"
] | [
67,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.079100131988525,
"b": 4.079100131988525,
"c": 4.079100131988525,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoPd3 | hard_negative | false | null | 0 | 0 | -0.934256 | true | [
"metallic"
] | null |
mp-19800 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14
] | 16 | 2 | [
[
0.25281932950019836,
0.7471806406974792,
0.7471806406974792
],
[
0.7471806406974792,
0.25281932950019836,
0.7471806406974792
],
[
0.7471806406974792,
0.7471806406974792,
0.7471806406974792
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
... | {
"a": 5.5322065353393555,
"b": 5.5322065353393555,
"c": 5.5322065353393555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe11Si5 | hard_negative | false | null | 0 | 0.019162 | -0.327884 | true | [
"metallic"
] | null |
mp-19820 | [
"Tm",
"Pb"
] | [
69,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.832265853881836,
"b": 4.832265853881836,
"c": 4.832265853881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmPb3 | hard_negative | false | null | 0 | 0 | -0.214225 | true | [
"metallic"
] | null |
mp-19868 | [
"As",
"Th"
] | [
90,
33
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.652400016784668,
"b": 3.652400016784668,
"c": 3.652400016784668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThAs | hard_negative | false | null | 0 | 0.28249 | -1.326428 | true | [
"metallic"
] | null |
mp-19870 | [
"Fe",
"Ga"
] | [
31,
26,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.638028144836426,
"b": 3.638028144836426,
"c": 3.638028144836426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaFe3 | hard_negative | false | null | 0 | 0 | -0.135318 | true | [
"metallic"
] | null |
mp-19919 | [
"Sn",
"Gd"
] | [
64,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.710346698760986,
"b": 4.710346698760986,
"c": 4.710346698760986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdSn3 | hard_negative | false | null | 0 | 0.038406 | -0.422008 | true | [
"metallic"
] | null |
mp-19920 | [
"Ga",
"Ce"
] | [
58,
58,
58,
31
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.6955060958862305,
"b": 4.6955060958862305,
"c": 4.6955060958862305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ce3Ga | hard_negative | false | null | 0 | 0 | -0.336931 | true | [
"metallic"
] | null |
mp-1996 | [
"Nd",
"Ir"
] | [
60,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.133790016174316,
"b": 4.133790016174316,
"c": 4.133790016174316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdIr3 | hard_negative | false | null | 0 | 0.358477 | -0.244264 | true | [
"metallic"
] | null |
mp-19966 | [
"Gd",
"Tl"
] | [
64,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8135647773742676,
"b": 3.8135647773742676,
"c": 3.8135647773742676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdTl | hard_negative | false | null | 0 | 0 | -0.443172 | true | [
"metallic"
] | null |
mp-19977 | [
"In",
"Sm"
] | [
62,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.662883281707764,
"b": 4.662883281707764,
"c": 4.662883281707764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmIn3 | hard_negative | false | null | 0 | 0 | -0.568626 | true | [
"metallic"
] | null |
mp-2001 | [
"La",
"Tl"
] | [
57,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.861944675445557,
"b": 4.861944675445557,
"c": 4.861944675445557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaTl3 | hard_negative | false | null | 0 | 0 | -0.358133 | true | [
"metallic"
] | null |
mp-20023 | [
"In",
"Pr"
] | [
59,
49
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8987302780151367,
"b": 3.8987302780151367,
"c": 3.8987302780151367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrIn | hard_negative | false | null | 0 | 0 | -0.618279 | true | [
"metallic"
] | null |
mp-2012 | [
"Li",
"Hg"
] | [
3,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3013319969177246,
"b": 3.3013319969177246,
"c": 3.3013319969177246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiHg | hard_negative | true | 1 | 0 | 0 | -0.376032 | true | [
"li",
"metallic"
] | null |
mp-20120 | [
"Fe",
"Se"
] | [
26,
34
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.044002056121826,
"b": 3.044002056121826,
"c": 3.044002056121826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeSe | hard_negative | false | null | 0 | 0.522377 | 0.014458 | true | [
"metallic"
] | null |
mp-2013 | [
"Ho",
"Tl"
] | [
67,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.711171627044678,
"b": 4.711171627044678,
"c": 4.711171627044678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoTl3 | hard_negative | false | null | 0 | 0 | -0.272223 | true | [
"metallic"
] | null |
mp-20131 | [
"Y",
"In"
] | [
39,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.625644683837891,
"b": 4.625644683837891,
"c": 4.625644683837891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YIn3 | hard_negative | false | null | 0 | 0 | -0.522485 | true | [
"metallic"
] | null |
mp-20139 | [
"Mn",
"Ge"
] | [
25,
25,
25,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6514980792999268,
"b": 3.6514980792999268,
"c": 3.6514980792999268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn3Ge | hard_negative | false | null | 0 | 0.03577 | -0.03934 | true | [
"metallic"
] | null |
mp-20176 | [
"Dy",
"Pb"
] | [
66,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.848643779754639,
"b": 4.848643779754639,
"c": 4.848643779754639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyPb3 | hard_negative | false | null | 0 | 0 | -0.275221 | true | [
"metallic"
] | null |
mp-20206 | [
"In",
"Th"
] | [
90,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.727512836456299,
"b": 4.727512836456299,
"c": 4.727512836456299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThIn3 | hard_negative | false | null | 0 | 0 | -0.451908 | true | [
"metallic"
] | null |
mp-20214 | [
"Ga",
"U"
] | [
92,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.26868200302124,
"b": 4.26868200302124,
"c": 4.26868200302124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UGa3 | hard_negative | false | null | 0 | 0 | -0.387198 | true | [
"metallic"
] | null |
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