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-2677 | [
"Sc",
"Pd"
] | [
21,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9796485900878906,
"b": 3.9796485900878906,
"c": 3.9796485900878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScPd3 | hard_negative | false | null | 0 | 0 | -0.861803 | true | [
"metallic"
] | null |
mp-2680 | [
"B",
"La"
] | [
57,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.8001218438148499,
0.5,
0.5
],
[
0.19987818598747253,
0.5,
0.5
],
[
0.5,
0.5,
0.8001218438148499
],
[
0.5,
0.5,
0.19987818598747253
],
[
0.5,
0.19987818598747253,
0.5
],
[
0.5,
0.8001218438148499,... | {
"a": 4.152608394622803,
"b": 4.152608394622803,
"c": 4.152608394622803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaB6 | hard_negative | false | null | 0 | 0 | -0.625483 | true | [
"metallic"
] | null |
mp-2688 | [
"Ga",
"Ho"
] | [
67,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.227521896362305,
"b": 4.227521896362305,
"c": 4.227521896362305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoGa3 | hard_negative | false | null | 0 | 0.030721 | -0.528709 | true | [
"metallic"
] | null |
mp-2696 | [
"Mg",
"Ag"
] | [
12,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3039376735687256,
"b": 3.3039376735687256,
"c": 3.3039376735687256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgAg | hard_negative | false | null | 0 | 0 | -0.230419 | true | [
"metallic"
] | null |
mp-2713 | [
"Er",
"Ir"
] | [
68,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3719308376312256,
"b": 3.3719308376312256,
"c": 3.3719308376312256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErIr | hard_negative | false | null | 0 | 0 | -0.921584 | true | [
"metallic"
] | null |
mp-2743 | [
"Li",
"Pd"
] | [
3,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9596781730651855,
"b": 2.9596781730651855,
"c": 2.9596781730651855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiPd | hard_negative | true | 1 | 0 | 0.021508 | -0.395147 | true | [
"li",
"metallic"
] | null |
mp-2747 | [
"Pd",
"Tb"
] | [
65,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.099576950073242,
"b": 4.099576950073242,
"c": 4.099576950073242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbPd3 | hard_negative | false | null | 0 | 0 | -0.916491 | true | [
"metallic"
] | null |
mp-2751 | [
"Sn",
"Yb"
] | [
70,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.659319877624512,
"b": 4.659319877624512,
"c": 4.659319877624512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbSn3 | hard_negative | false | null | 0 | 0 | -0.325697 | true | [
"metallic"
] | null |
mp-2756 | [
"Ag",
"Ce"
] | [
58,
47
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.733109951019287,
"b": 3.733109951019287,
"c": 3.733109951019287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeAg | hard_negative | false | null | 0 | 0.087317 | -0.045297 | true | [
"metallic"
] | null |
mp-2757 | [
"Cd",
"Au"
] | [
48,
79
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.360957384109497,
"b": 3.360957384109497,
"c": 3.360957384109497,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdAu | hard_negative | false | null | 0 | 0.011666 | -0.199336 | true | [
"metallic"
] | null |
mp-2773 | [
"Be",
"Co"
] | [
4,
27
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.5717532634735107,
"b": 2.5717532634735107,
"c": 2.5717532634735107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeCo | hard_negative | false | null | 0 | 0 | -0.293326 | true | [
"metallic"
] | null |
mp-2778 | [
"Ag",
"Ho"
] | [
67,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.591210126876831,
"b": 3.591210126876831,
"c": 3.591210126876831,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoAg | hard_negative | false | null | 0 | 0 | -0.327712 | true | [
"metallic"
] | null |
mp-2781 | [
"Sc",
"Pd"
] | [
21,
46
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.299466371536255,
"b": 3.299466371536255,
"c": 3.299466371536255,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScPd | hard_negative | false | null | 0 | 0 | -0.908622 | true | [
"metallic"
] | null |
mp-2796 | [
"Ag",
"Tm"
] | [
69,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.561228036880493,
"b": 3.561228036880493,
"c": 3.561228036880493,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmAg | hard_negative | false | null | 0 | 0 | -0.3554 | true | [
"metallic"
] | null |
mp-2800 | [
"Si",
"U"
] | [
92,
14,
14,
14
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.005073070526123,
"b": 4.005073070526123,
"c": 4.005073070526123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | USi3 | hard_negative | false | null | 0 | 0 | -0.297589 | true | [
"metallic"
] | null |
mp-2802 | [
"Ru",
"Hf"
] | [
72,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2251296043395996,
"b": 3.2251296043395996,
"c": 3.2251296043395996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfRu | hard_negative | false | null | 0 | 0 | -0.902338 | true | [
"metallic"
] | null |
mp-2805 | [
"Al",
"Lu"
] | [
71,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.168542385101318,
"b": 4.168542385101318,
"c": 4.168542385101318,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuAl3 | hard_negative | false | null | 0 | 0 | -0.437275 | true | [
"metallic"
] | null |
mp-2808 | [
"Zr",
"Rh"
] | [
40,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2827227115631104,
"b": 3.2827227115631104,
"c": 3.2827227115631104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrRh | hard_negative | false | null | 0 | 0.083934 | -0.801351 | true | [
"metallic"
] | null |
mp-2818 | [
"Yb",
"Au"
] | [
70,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.510457992553711,
"b": 3.510457992553711,
"c": 3.510457992553711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbAu | hard_negative | false | null | 0 | 0.009424 | -0.993906 | true | [
"metallic"
] | null |
mp-2819 | [
"In",
"Te"
] | [
49,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8823559284210205,
"b": 3.8823559284210205,
"c": 3.8823559284210205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InTe | hard_negative | false | null | 0 | 0.218143 | -0.205178 | true | [
"metallic"
] | null |
mp-2825 | [
"Pd",
"Er"
] | [
68,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.068662166595459,
"b": 4.068662166595459,
"c": 4.068662166595459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErPd3 | hard_negative | false | null | 0 | 0 | -0.944401 | true | [
"metallic"
] | null |
mp-284 | [
"Al",
"Co"
] | [
13,
27
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8194031715393066,
"b": 2.8194031715393066,
"c": 2.8194031715393066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlCo | hard_negative | false | null | 0 | 0 | -0.556456 | true | [
"metallic"
] | null |
mp-2861 | [
"Ca",
"Tl"
] | [
20,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8654897212982178,
"b": 3.8654897212982178,
"c": 3.8654897212982178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaTl | hard_negative | false | null | 0 | 0 | -0.512651 | true | [
"metallic"
] | null |
mp-291 | [
"Ti",
"Os"
] | [
22,
76
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0846333503723145,
"b": 3.0846333503723145,
"c": 3.0846333503723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiOs | hard_negative | false | null | 0 | 0 | -0.829299 | true | [
"metallic"
] | null |
mp-2912452 | [
"Rb",
"Pu"
] | [
37,
37,
37,
94
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.646822452545166,
"b": 6.646822452545166,
"c": 6.646822452545166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb3Pu | hard_negative | false | null | 0 | 0.579448 | 0.579448 | true | [
"metallic"
] | null |
mp-300 | [
"Yb",
"Pt"
] | [
70,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.056163311004639,
"b": 4.056163311004639,
"c": 4.056163311004639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbPt3 | hard_negative | false | null | 0 | 0 | -1.184154 | true | [
"metallic"
] | null |
mp-30083 | [
"Tl",
"Bi"
] | [
81,
83
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.991708993911743,
"b": 3.991708993911743,
"c": 3.991708993911743,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlBi | hard_negative | false | null | 0 | 0.111889 | 0.090246 | true | [
"metallic"
] | null |
mp-30338 | [
"Al",
"Y"
] | [
39,
39,
39,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.793007850646973,
"b": 4.793007850646973,
"c": 4.793007850646973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Al | hard_negative | false | null | 0 | 0.070528 | -0.181672 | true | [
"metallic"
] | null |
mp-30343 | [
"Ag",
"In"
] | [
49,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.187044620513916,
"b": 4.187044620513916,
"c": 4.187044620513916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InAg3 | hard_negative | false | null | 0 | 0.001366 | -0.050665 | true | [
"metallic"
] | null |
mp-30351 | [
"Mg",
"Ag"
] | [
12,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.1183695793151855,
"b": 4.1183695793151855,
"c": 4.1183695793151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgAg3 | hard_negative | false | null | 0 | 0.010391 | -0.136111 | true | [
"metallic"
] | null |
mp-30353 | [
"Ag",
"Pt"
] | [
47,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.0068440437316895,
"b": 4.0068440437316895,
"c": 4.0068440437316895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgPt3 | hard_negative | false | null | 0 | 0.071389 | 0.030192 | true | [
"metallic"
] | null |
mp-30360 | [
"Ag",
"Tm"
] | [
69,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.365734100341797,
"b": 4.365734100341797,
"c": 4.365734100341797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmAg3 | hard_negative | false | null | 0 | 0.126631 | -0.135911 | true | [
"metallic"
] | null |
mp-30362 | [
"Zr",
"Ag"
] | [
40,
40,
40,
47
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.416494846343994,
"b": 4.416494846343994,
"c": 4.416494846343994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Ag | hard_negative | false | null | 0 | 0.103782 | 0.021903 | true | [
"metallic"
] | null |
mp-30373 | [
"Rb",
"Au"
] | [
37,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.104593276977539,
"b": 4.104593276977539,
"c": 4.104593276977539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbAu | general_inorganic | false | null | 0.3699 | 0 | -0.273816 | false | null | null |
mp-30468 | [
"Bi",
"Th"
] | [
90,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.943592071533203,
"b": 3.943592071533203,
"c": 3.943592071533203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThBi | hard_negative | false | null | 0 | 0.012411 | -0.53393 | true | [
"metallic"
] | null |
mp-30475 | [
"Ca",
"Hg"
] | [
20,
20,
20,
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 | [
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.1526390016078949,
0.1526390016078949,
0.1526390016078949
],
[
0.1526390016078949,
0.8473610281944275,
0.1526390016078949
],
[
0.1526390016078949,
... | {
"a": 9.999946594238281,
"b": 9.999946594238281,
"c": 9.999946594238281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaHg11 | hard_negative | false | null | 0 | 0.088312 | -0.052588 | true | [
"metallic"
] | null |
mp-30479 | [
"Ca",
"Pb"
] | [
20,
20,
20,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.0498576164245605,
"b": 5.0498576164245605,
"c": 5.0498576164245605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Pb | hard_negative | false | null | 0 | 0.042272 | -0.370933 | true | [
"metallic"
] | null |
mp-30496 | [
"Sr",
"Cd"
] | [
38,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.035629749298096,
"b": 4.035629749298096,
"c": 4.035629749298096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrCd | hard_negative | false | null | 0 | 0 | -0.304312 | true | [
"metallic"
] | null |
mp-305 | [
"Ti",
"Fe"
] | [
22,
26
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.938680648803711,
"b": 2.938680648803711,
"c": 2.938680648803711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiFe | hard_negative | false | null | 0 | 0 | -0.42083 | true | [
"metallic"
] | null |
mp-30635 | [
"Fe",
"Pd"
] | [
26,
26,
26,
46
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.731060028076172,
"b": 3.731060028076172,
"c": 3.731060028076172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe3Pd | hard_negative | false | null | 0 | 0.103471 | 0.067387 | true | [
"metallic"
] | null |
mp-30728 | [
"In",
"Ho"
] | [
67,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.727891206741333,
"b": 3.727891206741333,
"c": 3.727891206741333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoIn | hard_negative | false | null | 0 | 0 | -0.423984 | true | [
"metallic"
] | null |
mp-30741 | [
"Ir",
"Pa"
] | [
91,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.069335460662842,
"b": 4.069335460662842,
"c": 4.069335460662842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaIr3 | hard_negative | false | null | 0 | 0 | -0.9245 | true | [
"metallic"
] | null |
mp-30746 | [
"Y",
"Ir"
] | [
39,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4163339138031006,
"b": 3.4163339138031006,
"c": 3.4163339138031006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YIr | hard_negative | false | null | 0 | 0 | -0.79901 | true | [
"metallic"
] | null |
mp-30777 | [
"Mg",
"Pt"
] | [
12,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9308218955993652,
"b": 3.9308218955993652,
"c": 3.9308218955993652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgPt3 | hard_negative | false | null | 0 | 0 | -0.570277 | true | [
"metallic"
] | null |
mp-30785 | [
"Mn",
"Pt"
] | [
25,
25,
25,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.889220952987671,
"b": 3.889220952987671,
"c": 3.889220952987671,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn3Pt | hard_negative | false | null | 0 | 0.237122 | 0.064022 | true | [
"metallic"
] | null |
mp-30825 | [
"Rh",
"Pa"
] | [
91,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0307230949401855,
"b": 4.0307230949401855,
"c": 4.0307230949401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaRh3 | hard_negative | false | null | 0 | 0 | -0.938393 | true | [
"metallic"
] | null |
mp-30845 | [
"Sm",
"Pt"
] | [
62,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.14650297164917,
"b": 4.14650297164917,
"c": 4.14650297164917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmPt3 | hard_negative | false | null | 0 | 0 | -0.895333 | true | [
"metallic"
] | null |
mp-30856 | [
"Zn",
"Pt"
] | [
30,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.8985507488250732,
"b": 3.8985507488250732,
"c": 3.8985507488250732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnPt3 | hard_negative | false | null | 0 | 0 | -0.31252 | true | [
"metallic"
] | null |
mp-30858 | [
"Zr",
"Pt"
] | [
40,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.024970054626465,
"b": 4.024970054626465,
"c": 4.024970054626465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrPt3 | hard_negative | false | null | 0 | 0.016843 | -1.122151 | true | [
"metallic"
] | null |
mp-30867 | [
"Sc",
"Ru"
] | [
21,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.198533535003662,
"b": 3.198533535003662,
"c": 3.198533535003662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScRu | hard_negative | false | null | 0 | 0 | -0.543076 | true | [
"metallic"
] | null |
mp-30878 | [
"Tb",
"Tl"
] | [
65,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7784788608551025,
"b": 3.7784788608551025,
"c": 3.7784788608551025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbTl | hard_negative | false | null | 0 | 0 | -0.340501 | true | [
"metallic"
] | null |
mp-31337 | [
"Pd",
"In"
] | [
49,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 4.004903316497803,
"b": 4.004903316497803,
"c": 4.004903316497803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InPd3 | hard_negative | false | null | 0 | 0.031659 | -0.460565 | true | [
"metallic"
] | null |
mp-31434 | [
"Al",
"Np"
] | [
93,
93,
93,
13
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.306808948516846,
"b": 4.306808948516846,
"c": 4.306808948516846,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Np3Al | hard_negative | false | null | 0 | 0.381055 | 0.230676 | true | [
"metallic"
] | null |
mp-316 | [
"V",
"Mn"
] | [
25,
23
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8557686805725098,
"b": 2.8557686805725098,
"c": 2.8557686805725098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnV | hard_negative | false | null | 0 | 0 | -0.198139 | true | [
"metallic"
] | null |
mp-33029 | [
"O",
"Nd"
] | [
60,
60,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.5011491775512695,
"b": 4.5011491775512695,
"c": 4.5011491775512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd2O3 | general_inorganic | false | null | 0.9186 | 0.928824 | -2.852723 | false | [
"oxide"
] | null |
mp-33032 | [
"O",
"La"
] | [
57,
57,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.572399139404297,
"b": 4.572399139404297,
"c": 4.572399139404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La2O3 | general_inorganic | false | null | 0.3996 | 0.892461 | -2.983468 | false | [
"oxide"
] | null |
mp-331 | [
"Al",
"Sc"
] | [
21,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3703489303588867,
"b": 3.3703489303588867,
"c": 3.3703489303588867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScAl | hard_negative | false | null | 0 | 0 | -0.466178 | true | [
"metallic"
] | null |
mp-348 | [
"Pd",
"Tm"
] | [
69,
46
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4394736289978027,
"b": 3.4394736289978027,
"c": 3.4394736289978027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmPd | hard_negative | false | null | 0 | 0 | -0.983059 | true | [
"metallic"
] | null |
mp-357 | [
"Pd",
"Sm"
] | [
62,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.140622615814209,
"b": 4.140622615814209,
"c": 4.140622615814209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmPd3 | hard_negative | false | null | 0 | 0 | -0.853876 | true | [
"metallic"
] | null |
mp-364 | [
"Al",
"Rh"
] | [
13,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.977322578430176,
"b": 2.977322578430176,
"c": 2.977322578430176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlRh | hard_negative | false | null | 0 | 0 | -1.177487 | true | [
"metallic"
] | null |
mp-371 | [
"La",
"Tl"
] | [
57,
57,
57,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.090430736541748,
"b": 5.090430736541748,
"c": 5.090430736541748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Tl | hard_negative | false | null | 0 | 0 | -0.238089 | true | [
"metallic"
] | null |
mp-372 | [
"V",
"Pt"
] | [
23,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9011785984039307,
"b": 3.9011785984039307,
"c": 3.9011785984039307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VPt3 | hard_negative | false | null | 0 | 0 | -0.454551 | true | [
"metallic"
] | null |
mp-376 | [
"Sn",
"Pr"
] | [
59,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.782286643981934,
"b": 4.782286643981934,
"c": 4.782286643981934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrSn3 | hard_negative | false | null | 0 | 0 | -0.503864 | true | [
"metallic"
] | null |
mp-377 | [
"Rh",
"Lu"
] | [
71,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.325136661529541,
"b": 3.325136661529541,
"c": 3.325136661529541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuRh | hard_negative | false | null | 0 | 0 | -1.102816 | true | [
"metallic"
] | null |
mp-381 | [
"Si",
"Ru"
] | [
14,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.916124105453491,
"b": 2.916124105453491,
"c": 2.916124105453491,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiRu | hard_negative | false | null | 0 | 0.007685 | -0.646848 | true | [
"metallic"
] | null |
mp-388 | [
"Er",
"Pb"
] | [
68,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.837206840515137,
"b": 4.837206840515137,
"c": 4.837206840515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErPb3 | hard_negative | false | null | 0 | 0 | -0.238689 | true | [
"metallic"
] | null |
mp-398 | [
"Ga",
"Er"
] | [
68,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.211841106414795,
"b": 4.211841106414795,
"c": 4.211841106414795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErGa3 | hard_negative | false | null | 0 | 0.020148 | -0.538281 | true | [
"metallic"
] | null |
mp-417 | [
"Mn",
"Rh"
] | [
25,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.02748966217041,
"b": 3.02748966217041,
"c": 3.02748966217041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnRh | hard_negative | false | null | 0 | 0 | -0.495763 | true | [
"metallic"
] | null |
mp-419 | [
"B",
"Yb"
] | [
70,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
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0.5,
0.5
],
[
0.1982816457748413,
0.5,
0.5
],
[
0.5,
0.5,
0.8017183542251587
],
[
0.5,
0.5,
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],
[
0.5,
0.1982816457748413,
0.5
],
[
0.5,
0.8017183542251587,
... | {
"a": 4.065040588378906,
"b": 4.065040588378906,
"c": 4.065040588378906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbB6 | hard_negative | false | null | 0 | 0 | -0.381519 | true | [
"metallic"
] | null |
mp-435 | [
"Sn",
"Th"
] | [
90,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.743548393249512,
"b": 4.743548393249512,
"c": 4.743548393249512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThSn3 | hard_negative | false | null | 0 | 0.018822 | -0.422051 | true | [
"metallic"
] | null |
mp-436 | [
"Rh",
"Sm"
] | [
62,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.481175184249878,
"b": 3.481175184249878,
"c": 3.481175184249878,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmRh | hard_negative | false | null | 0 | 0 | -0.728297 | true | [
"metallic"
] | null |
mp-437 | [
"Mg",
"Au"
] | [
12,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2735390663146973,
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"c": 3.2735390663146973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgAu | hard_negative | false | null | 0 | 0 | -0.59199 | true | [
"metallic"
] | null |
mp-447 | [
"Tm",
"Au"
] | [
69,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5236878395080566,
"b": 3.5236878395080566,
"c": 3.5236878395080566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmAu | hard_negative | false | null | 0 | 0.027464 | -0.978603 | true | [
"metallic"
] | null |
mp-460 | [
"Zn",
"Pr"
] | [
59,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7028985023498535,
"b": 3.7028985023498535,
"c": 3.7028985023498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrZn | hard_negative | false | null | 0 | 0 | -0.299014 | true | [
"metallic"
] | null |
mp-481 | [
"Sc",
"Pt"
] | [
21,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.984236478805542,
"b": 3.984236478805542,
"c": 3.984236478805542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScPt3 | hard_negative | false | null | 0 | 0 | -1.039966 | true | [
"metallic"
] | null |
mp-495 | [
"Ga",
"Lu"
] | [
71,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.177517890930176,
"b": 4.177517890930176,
"c": 4.177517890930176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuGa3 | hard_negative | false | null | 0 | 0 | -0.513647 | true | [
"metallic"
] | null |
mp-505534 | [
"B",
"Pu"
] | [
94,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.1987060010433197,
0.5,
0.5
],
[
0.5,
0.5,
0.8012940287590027
],
[
0.5,
0.5,
0.1987060010433197
],
[
0.5,
0.1987060010433197,
0.5
],
[
0.5,
0.8012940287590027,
0.5
],
[
0.8012940287590027,
0.5,
... | {
"a": 4.111787796020508,
"b": 4.111787796020508,
"c": 4.111787796020508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuB6 | hard_negative | false | null | 0 | 0.004875 | -0.450466 | true | [
"metallic"
] | null |
mp-505622 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
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": 3.985013008117676,
"b": 3.985013008117676,
"c": 3.985013008117676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn4N | hard_negative | false | null | 0 | 0 | -0.295697 | true | [
"metallic"
] | null |
mp-506 | [
"Mg",
"Pd"
] | [
12,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.155383825302124,
"b": 3.155383825302124,
"c": 3.155383825302124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgPd | hard_negative | false | null | 0 | 0 | -0.726753 | true | [
"metallic"
] | null |
mp-510400 | [
"Gd",
"Ir"
] | [
64,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.056431293487549,
"b": 4.056431293487549,
"c": 4.056431293487549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdIr3 | hard_negative | false | null | 0 | 0 | -0.382984 | true | [
"metallic"
] | null |
mp-515 | [
"Tm",
"Tl"
] | [
69,
81
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7161827087402344,
"b": 3.7161827087402344,
"c": 3.7161827087402344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmTl | hard_negative | false | null | 0 | 0 | -0.387423 | true | [
"metallic"
] | null |
mp-526 | [
"Ca",
"Tl"
] | [
20,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.825141906738281,
"b": 4.825141906738281,
"c": 4.825141906738281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaTl3 | hard_negative | false | null | 0 | 0 | -0.279635 | true | [
"metallic"
] | null |
mp-527 | [
"Cd",
"Ba"
] | [
56,
48
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.251973628997803,
"b": 4.251973628997803,
"c": 4.251973628997803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaCd | hard_negative | false | null | 0 | 0 | -0.309212 | true | [
"metallic"
] | null |
mp-535 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
7
] | 5 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.673672914505005,
"b": 3.673672914505005,
"c": 3.673672914505005,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe4N | hard_negative | false | null | 0 | 0.069992 | -0.056231 | true | [
"metallic"
] | null |
mp-542 | [
"Sr",
"Hg"
] | [
38,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9629969596862793,
"b": 3.9629969596862793,
"c": 3.9629969596862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrHg | hard_negative | false | null | 0 | 0 | -0.525794 | true | [
"metallic"
] | null |
mp-542569 | [
"Al",
"Ru"
] | [
13,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9824955463409424,
"b": 2.9824955463409424,
"c": 2.9824955463409424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlRu | hard_negative | false | null | 0 | 0 | -0.728409 | true | [
"metallic"
] | null |
mp-542584 | [
"Eu",
"Tl"
] | [
63,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.509431838989258,
"b": 4.509431838989258,
"c": 4.509431838989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuTl | hard_negative | false | null | 0 | 0.114671 | -0.268211 | true | [
"metallic"
] | null |
mp-542779 | [
"Ag",
"Gd"
] | [
64,
47
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.653996467590332,
"b": 3.653996467590332,
"c": 3.653996467590332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdAg | hard_negative | false | null | 0 | 0 | -0.247884 | true | [
"metallic"
] | null |
mp-554201 | [
"F",
"Mo"
] | [
42,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.10399866104126,
"b": 4.10399866104126,
"c": 4.10399866104126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MoF3 | general_inorganic | false | null | 2.9582 | 0.050943 | -2.496722 | false | [
"halide"
] | null |
mp-556242 | [
"F",
"Y"
] | [
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.24247899651527405,
0.7575209736824036,
0.7575209736824036
],
[
0.7575209736824036,
0.7575209736824036,
0.24247899651527405
],
[
0.7575209736824036,
0.24247899651527405,
... | {
"a": 5.385343074798584,
"b": 5.385343074798584,
"c": 5.385343074798584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YF3 | general_inorganic | false | null | 5.6173 | 0.200472 | -4.268562 | false | [
"halide"
] | null |
mp-556853 | [
"S",
"Mn"
] | [
25,
16
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0990400314331055,
"b": 3.0990400314331055,
"c": 3.0990400314331055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnS | hard_negative | false | null | 0 | 0.434403 | -0.705956 | true | [
"sulfide",
"metallic"
] | null |
mp-558852 | [
"F",
"Fe"
] | [
26,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 3.859487771987915,
"b": 3.859487771987915,
"c": 3.859487771987915,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeF3 | general_inorganic | false | null | 2.8517 | 0.020977 | -2.627795 | false | [
"halide"
] | null |
mp-559 | [
"Y",
"Pd"
] | [
39,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.099921703338623,
"b": 4.099921703338623,
"c": 4.099921703338623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YPd3 | hard_negative | false | null | 0 | 0 | -0.881677 | true | [
"metallic"
] | null |
mp-559435 | [
"F",
"Co"
] | [
27,
9,
9,
9
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 3.7437055110931396,
"b": 3.7437055110931396,
"c": 3.7437055110931396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoF3 | hard_negative | false | null | 0 | 0.004603 | -2.146326 | true | [
"halide",
"metallic"
] | null |
mp-567089 | [
"Rh",
"Yb"
] | [
70,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.339806318283081,
"b": 3.339806318283081,
"c": 3.339806318283081,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbRh | hard_negative | false | null | 0 | 0 | -1.090304 | true | [
"metallic"
] | null |
mp-567116 | [
"Ru",
"Yb"
] | [
70,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3198933601379395,
"b": 3.3198933601379395,
"c": 3.3198933601379395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbRu | hard_negative | false | null | 0 | 0 | -0.505301 | true | [
"metallic"
] | null |
mp-567454 | [
"Ga",
"Nd"
] | [
60,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.361240863800049,
"b": 4.361240863800049,
"c": 4.361240863800049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdGa3 | hard_negative | false | null | 0 | 0.12235 | -0.517059 | true | [
"metallic"
] | null |
mp-567589 | [
"Al",
"Dy"
] | [
66,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.228542327880859,
"b": 4.228542327880859,
"c": 4.228542327880859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyAl3 | hard_negative | false | null | 0 | 0.024043 | -0.456518 | true | [
"metallic"
] | null |
mp-568042 | [
"Tl",
"Np"
] | [
93,
93,
93,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.647347927093506,
"b": 4.647347927093506,
"c": 4.647347927093506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Np3Tl | hard_negative | false | null | 0 | 0.539076 | 0.539076 | true | [
"metallic"
] | null |
mp-568106 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 108 | 2 | [
[
0.6609990000724792,
0.33900099992752075,
0.1666630059480667
],
[
0.6609990000724792,
0.8333370089530945,
0.33900099992752075
],
[
0.1666630059480667,
0.6609990000724792,
0.6609990000724792
],
[
0.33900099992752075,
0.8333370089530945,
0.6609990000724792
... | {
"a": 12.647500991821289,
"b": 12.647500991821289,
"c": 12.647500991821289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg41Al67 | hard_negative | false | null | 0 | 0.0517 | 0.040277 | true | [
"metallic"
] | null |
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