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-1184385 | [
"Te",
"Eu"
] | [
63,
63,
63,
52
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.155858993530273,
"b": 5.155858993530273,
"c": 5.155858993530273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3Te | hard_negative | false | null | 0 | 0.244144 | -0.752146 | true | [
"metallic"
] | null |
mp-1184401 | [
"Ga",
"Gd"
] | [
64,
64,
64,
31
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.759036540985107,
"b": 4.759036540985107,
"c": 4.759036540985107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Ga | hard_negative | false | null | 0 | 0.039677 | -0.278525 | true | [
"metallic"
] | null |
mp-1184404 | [
"Eu",
"U"
] | [
63,
92,
92,
92
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.491148948669434,
"b": 4.491148948669434,
"c": 4.491148948669434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuU3 | hard_negative | false | null | 0 | 0.72828 | 0.72828 | true | [
"metallic"
] | null |
mp-1184417 | [
"Al",
"Gd"
] | [
64,
64,
64,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.807707786560059,
"b": 4.807707786560059,
"c": 4.807707786560059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Al | hard_negative | false | null | 0 | 0 | -0.219808 | true | [
"metallic"
] | null |
mp-1184423 | [
"I",
"Gd"
] | [
64,
64,
64,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.058466911315918,
"b": 5.058466911315918,
"c": 5.058466911315918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3I | hard_negative | false | null | 0 | 0 | -0.192329 | true | [
"halide",
"metallic"
] | null |
mp-1184429 | [
"Eu",
"Th"
] | [
63,
63,
63,
90
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.3677659034729,
"b": 5.3677659034729,
"c": 5.3677659034729,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3Th | hard_negative | false | null | 0 | 0.227322 | 0.227322 | true | [
"metallic"
] | null |
mp-1184431 | [
"Gd",
"Dy"
] | [
64,
64,
64,
66
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.164602279663086,
"b": 5.164602279663086,
"c": 5.164602279663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Dy | hard_negative | false | null | 0 | 0.079802 | 0.073851 | true | [
"metallic"
] | null |
mp-1184453 | [
"Gd",
"Er"
] | [
64,
64,
64,
68
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.145644664764404,
"b": 5.145644664764404,
"c": 5.145644664764404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Er | hard_negative | false | null | 0 | 0.072918 | 0.072918 | true | [
"metallic"
] | null |
mp-1184460 | [
"Zn",
"Gd"
] | [
64,
64,
64,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.820990085601807,
"b": 4.820990085601807,
"c": 4.820990085601807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Zn | hard_negative | false | null | 0 | 0.11303 | -0.059451 | true | [
"metallic"
] | null |
mp-1184461 | [
"Gd",
"Au"
] | [
64,
64,
64,
79
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.80244779586792,
"b": 4.80244779586792,
"c": 4.80244779586792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Au | hard_negative | false | null | 0 | 0.13318 | -0.288535 | true | [
"metallic"
] | null |
mp-1184469 | [
"Y",
"Gd"
] | [
64,
64,
64,
39
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.179944038391113,
"b": 5.179944038391113,
"c": 5.179944038391113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Y | hard_negative | false | null | 0 | 0.071383 | 0.071383 | true | [
"metallic"
] | null |
mp-1184479 | [
"In",
"Gd"
] | [
64,
64,
64,
49
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.890183448791504,
"b": 4.890183448791504,
"c": 4.890183448791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3In | hard_negative | false | null | 0 | 0 | -0.381481 | true | [
"metallic"
] | null |
mp-1184480 | [
"Cu",
"In"
] | [
49,
49,
49,
29
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.482767105102539,
"b": 4.482767105102539,
"c": 4.482767105102539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Cu | hard_negative | false | null | 0 | 0.192656 | 0.174031 | true | [
"metallic"
] | null |
mp-1184483 | [
"B",
"In"
] | [
49,
49,
49,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.4437642097473145,
"b": 4.4437642097473145,
"c": 4.4437642097473145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3B | hard_negative | false | null | 0 | 0.900622 | 0.900622 | true | [
"metallic"
] | null |
mp-1184488 | [
"In",
"Bi"
] | [
49,
49,
49,
83
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.8507609367370605,
"b": 4.8507609367370605,
"c": 4.8507609367370605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Bi | hard_negative | false | null | 0 | 0.08003 | 0.044236 | true | [
"metallic"
] | null |
mp-1184544 | [
"Gd",
"Np"
] | [
64,
93,
93,
93
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.609486103057861,
"b": 4.609486103057861,
"c": 4.609486103057861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdNp3 | hard_negative | false | null | 0 | 0.674969 | 0.674969 | true | [
"metallic"
] | null |
mp-1184545 | [
"H",
"Pt"
] | [
1,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8179221153259277,
"b": 3.8179221153259277,
"c": 3.8179221153259277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HPt3 | hard_negative | false | null | 0 | 0.567568 | 0.567568 | true | [
"metallic"
] | null |
mp-1184547 | [
"Se",
"Hf"
] | [
72,
72,
72,
34
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.3384809494018555,
"b": 4.3384809494018555,
"c": 4.3384809494018555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Se | hard_negative | false | null | 0 | 0.506448 | -0.196422 | true | [
"metallic"
] | null |
mp-1184551 | [
"Pt",
"Hg"
] | [
80,
80,
80,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.344221115112305,
"b": 4.344221115112305,
"c": 4.344221115112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3Pt | hard_negative | false | null | 0 | 0.29686 | 0.181488 | true | [
"metallic"
] | null |
mp-1184552 | [
"Hf",
"Ta"
] | [
72,
72,
72,
73
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.406881809234619,
"b": 4.406881809234619,
"c": 4.406881809234619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Ta | hard_negative | false | null | 0 | 0.148228 | 0.148228 | true | [
"metallic"
] | null |
mp-1184553 | [
"Hf",
"Pt"
] | [
72,
72,
72,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.305355072021484,
"b": 4.305355072021484,
"c": 4.305355072021484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Pt | hard_negative | false | null | 0 | 0.168084 | -0.46221 | true | [
"metallic"
] | null |
mp-1184558 | [
"Sn",
"Hf"
] | [
72,
72,
72,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.41221284866333,
"b": 4.41221284866333,
"c": 4.41221284866333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Sn | hard_negative | false | null | 0 | 0.021194 | -0.263516 | true | [
"metallic"
] | null |
mp-1184564 | [
"Ag",
"Hf"
] | [
72,
72,
72,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.371479034423828,
"b": 4.371479034423828,
"c": 4.371479034423828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Ag | hard_negative | false | null | 0 | 0.182994 | 0.097795 | true | [
"metallic"
] | null |
mp-1184570 | [
"Ni",
"Hf"
] | [
72,
72,
72,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.244662761688232,
"b": 4.244662761688232,
"c": 4.244662761688232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Ni | hard_negative | false | null | 0 | 0.295653 | 0.03731 | true | [
"metallic"
] | null |
mp-1184571 | [
"Ge",
"Hg"
] | [
80,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.395510196685791,
"b": 4.395510196685791,
"c": 4.395510196685791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgGe3 | hard_negative | false | null | 0 | 0.342304 | 0.342304 | true | [
"metallic"
] | null |
mp-1184575 | [
"Ho",
"Er"
] | [
67,
67,
67,
68
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.985797882080078,
"b": 4.985797882080078,
"c": 4.985797882080078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ho3Er | hard_negative | false | null | 0 | 0.059783 | 0.054023 | true | [
"metallic"
] | null |
mp-1184578 | [
"Ho",
"Bi"
] | [
67,
67,
67,
83
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.850482940673828,
"b": 4.850482940673828,
"c": 4.850482940673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ho3Bi | hard_negative | false | null | 0 | 0.128995 | -0.401764 | true | [
"metallic"
] | null |
mp-1184639 | [
"Y",
"Gd"
] | [
64,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.100908279418945,
"b": 5.100908279418945,
"c": 5.100908279418945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdY3 | hard_negative | false | null | 0 | 0.103353 | 0.103353 | true | [
"metallic"
] | null |
mp-1184654 | [
"Co",
"Hf"
] | [
72,
72,
72,
27
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.242269992828369,
"b": 4.242269992828369,
"c": 4.242269992828369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Co | hard_negative | false | null | 0 | 0.350177 | 0.132982 | true | [
"metallic"
] | null |
mp-1184660 | [
"Ga",
"Ho"
] | [
67,
67,
67,
31
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.69647216796875,
"b": 4.69647216796875,
"c": 4.69647216796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ho3Ga | hard_negative | false | null | 0 | 0.104031 | -0.228458 | true | [
"metallic"
] | null |
mp-1184682 | [
"Ge",
"Pd"
] | [
32,
32,
32,
46
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.142023086547852,
"b": 4.142023086547852,
"c": 4.142023086547852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3Pd | hard_negative | false | null | 0 | 0.296874 | 0.066291 | true | [
"metallic"
] | null |
mp-1184703 | [
"Hf",
"Pb"
] | [
72,
72,
72,
82
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.4512410163879395,
"b": 4.4512410163879395,
"c": 4.4512410163879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Pb | hard_negative | false | null | 0 | 0.019861 | -0.051654 | true | [
"metallic"
] | null |
mp-1184733 | [
"Gd",
"Th"
] | [
64,
90,
90,
90
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.196683883666992,
"b": 5.196683883666992,
"c": 5.196683883666992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdTh3 | hard_negative | false | null | 0 | 0.067224 | 0.067224 | true | [
"metallic"
] | null |
mp-1184759 | [
"Ir",
"Pt"
] | [
77,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9512529373168945,
"b": 3.9512529373168945,
"c": 3.9512529373168945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrPt3 | hard_negative | false | null | 0 | 0.081637 | 0.081637 | true | [
"metallic"
] | null |
mp-1184761 | [
"Os",
"Ir"
] | [
77,
77,
77,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.848073959350586,
"b": 3.848073959350586,
"c": 3.848073959350586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ir3Os | hard_negative | false | null | 0 | 0.021402 | 0.021402 | true | [
"metallic"
] | null |
mp-1184768 | [
"Rh",
"Ir"
] | [
77,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8170602321624756,
"b": 3.8170602321624756,
"c": 3.8170602321624756,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrRh3 | hard_negative | false | null | 0 | 0.008114 | -0.01109 | true | [
"metallic"
] | null |
mp-1184771 | [
"Rh",
"Ir"
] | [
77,
77,
77,
45
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.8403358459472656,
"b": 3.8403358459472656,
"c": 3.8403358459472656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ir3Rh | hard_negative | false | null | 0 | 0.006866 | -0.01834 | true | [
"metallic"
] | null |
mp-1184776 | [
"In",
"Sn"
] | [
49,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.771991729736328,
"b": 4.771991729736328,
"c": 4.771991729736328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InSn3 | hard_negative | false | null | 0 | 0.181786 | 0.181786 | true | [
"metallic"
] | null |
mp-1184777 | [
"Ir",
"Pb"
] | [
77,
77,
77,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.052024841308594,
"b": 4.052024841308594,
"c": 4.052024841308594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ir3Pb | hard_negative | false | null | 0 | 0.446325 | 0.446325 | true | [
"metallic"
] | null |
mp-1184785 | [
"Ga",
"In"
] | [
49,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.301086902618408,
"b": 4.301086902618408,
"c": 4.301086902618408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InGa3 | hard_negative | false | null | 0 | 0.148116 | 0.148116 | true | [
"metallic"
] | null |
mp-1184825 | [
"In",
"Pt"
] | [
49,
49,
49,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.44247579574585,
"b": 4.44247579574585,
"c": 4.44247579574585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Pt | hard_negative | false | null | 0 | 0.333782 | -0.119608 | true | [
"metallic"
] | null |
mp-1184826 | [
"Pd",
"In"
] | [
49,
49,
49,
46
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.462231159210205,
"b": 4.462231159210205,
"c": 4.462231159210205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Pd | hard_negative | false | null | 0 | 0.256205 | -0.114111 | true | [
"metallic"
] | null |
mp-1184834 | [
"K",
"Ga"
] | [
19,
19,
19,
31
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.7236552238464355,
"b": 5.7236552238464355,
"c": 5.7236552238464355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Ga | hard_negative | false | null | 0 | 0.247845 | 0.190306 | true | [
"metallic"
] | null |
mp-1184840 | [
"Al",
"K"
] | [
19,
19,
19,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.771873950958252,
"b": 5.771873950958252,
"c": 5.771873950958252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Al | hard_negative | false | null | 0 | 0.323438 | 0.323438 | true | [
"metallic"
] | null |
mp-1184844 | [
"Na",
"K"
] | [
19,
19,
19,
11
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.369323253631592,
"b": 6.369323253631592,
"c": 6.369323253631592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Na | hard_negative | false | null | 0 | 0.023116 | 0.023116 | true | [
"metallic"
] | null |
mp-1184845 | [
"Li",
"K"
] | [
19,
19,
19,
3
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.185196876525879,
"b": 6.185196876525879,
"c": 6.185196876525879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Li | hard_negative | true | 1 | 0 | 0.117595 | 0.117595 | true | [
"li",
"metallic"
] | null |
mp-1184848 | [
"K",
"Mo"
] | [
19,
19,
19,
42
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.883749961853027,
"b": 5.883749961853027,
"c": 5.883749961853027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Mo | hard_negative | false | null | 0 | 1.181838 | 1.181838 | true | [
"metallic"
] | null |
mp-1184849 | [
"Mg",
"K"
] | [
19,
19,
19,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 6.025417804718018,
"b": 6.025417804718018,
"c": 6.025417804718018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Mg | hard_negative | false | null | 0 | 0.151471 | 0.151471 | true | [
"metallic"
] | null |
mp-1184852 | [
"Ni",
"In"
] | [
49,
49,
49,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.42262601852417,
"b": 4.42262601852417,
"c": 4.42262601852417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Ni | hard_negative | false | null | 0 | 0.341627 | 0.202422 | true | [
"metallic"
] | null |
mp-1184853 | [
"Si",
"In"
] | [
49,
49,
49,
14
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.598455905914307,
"b": 4.598455905914307,
"c": 4.598455905914307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Si | hard_negative | false | null | 0 | 0.312896 | 0.312896 | true | [
"metallic"
] | null |
mp-1184855 | [
"K",
"Ca"
] | [
19,
19,
19,
20
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.324127197265625,
"b": 6.324127197265625,
"c": 6.324127197265625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Ca | hard_negative | false | null | 0 | 0.158566 | 0.158566 | true | [
"metallic"
] | null |
mp-1184864 | [
"K",
"Ba"
] | [
19,
19,
19,
56
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.562897205352783,
"b": 6.562897205352783,
"c": 6.562897205352783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Ba | hard_negative | false | null | 0 | 0.130666 | 0.130666 | true | [
"metallic"
] | null |
mp-1184868 | [
"K",
"Hf"
] | [
19,
19,
19,
72
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.787607192993164,
"b": 5.787607192993164,
"c": 5.787607192993164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Hf | hard_negative | false | null | 0 | 1.180995 | 1.180995 | true | [
"metallic"
] | null |
mp-1184871 | [
"K",
"Lu"
] | [
19,
19,
19,
71
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.087672233581543,
"b": 6.087672233581543,
"c": 6.087672233581543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Lu | hard_negative | false | null | 0 | 0.580123 | 0.580123 | true | [
"metallic"
] | null |
mp-1184874 | [
"K",
"Cr"
] | [
19,
19,
19,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.918217182159424,
"b": 5.918217182159424,
"c": 5.918217182159424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Cr | hard_negative | false | null | 0 | 0.677225 | 0.677225 | true | [
"metallic"
] | null |
mp-1184878 | [
"K",
"Cu"
] | [
19,
19,
19,
29
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.813224792480469,
"b": 5.813224792480469,
"c": 5.813224792480469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Cu | hard_negative | false | null | 0 | 0.338927 | 0.338927 | true | [
"metallic"
] | null |
mp-1184883 | [
"Se",
"In"
] | [
49,
49,
49,
34
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.803758144378662,
"b": 4.803758144378662,
"c": 4.803758144378662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Se | hard_negative | false | null | 0 | 0.152078 | -0.186285 | true | [
"metallic"
] | null |
mp-1184892 | [
"S",
"In"
] | [
49,
49,
49,
16
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.729251861572266,
"b": 4.729251861572266,
"c": 4.729251861572266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3S | hard_negative | false | null | 0 | 0.221909 | -0.119769 | true | [
"sulfide",
"metallic"
] | null |
mp-1184894 | [
"In",
"Sn"
] | [
49,
49,
49,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.759232997894287,
"b": 4.759232997894287,
"c": 4.759232997894287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3Sn | hard_negative | false | null | 0 | 0.061922 | 0.061922 | true | [
"metallic"
] | null |
mp-1184901 | [
"K",
"Mn"
] | [
19,
19,
19,
25
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.735421180725098,
"b": 5.735421180725098,
"c": 5.735421180725098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Mn | hard_negative | false | null | 0 | 0.659941 | 0.659941 | true | [
"metallic"
] | null |
mp-1184926 | [
"Ho",
"Np"
] | [
67,
93,
93,
93
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.638693809509277,
"b": 4.638693809509277,
"c": 4.638693809509277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoNp3 | hard_negative | false | null | 0 | 0.688826 | 0.688826 | true | [
"metallic"
] | null |
mp-1184943 | [
"K",
"Bi"
] | [
19,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.072352886199951,
"b": 5.072352886199951,
"c": 5.072352886199951,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KBi3 | hard_negative | false | null | 0 | 0.142554 | -0.151029 | true | [
"metallic"
] | null |
mp-1184963 | [
"K",
"Pm"
] | [
19,
61,
61,
61
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.340834140777588,
"b": 5.340834140777588,
"c": 5.340834140777588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KPm3 | hard_negative | false | null | 0 | 0.481068 | 0.481068 | true | [
"metallic"
] | null |
mp-1184975 | [
"Zn",
"La"
] | [
57,
57,
57,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.963663101196289,
"b": 4.963663101196289,
"c": 4.963663101196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Zn | hard_negative | false | null | 0 | 0.097378 | -0.065295 | true | [
"metallic"
] | null |
mp-1184984 | [
"K",
"Ca"
] | [
19,
20,
20,
20
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.753387928009033,
"b": 5.753387928009033,
"c": 5.753387928009033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KCa3 | hard_negative | false | null | 0 | 0.171838 | 0.171838 | true | [
"metallic"
] | null |
mp-1184993 | [
"Ag",
"La"
] | [
57,
57,
57,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.01950216293335,
"b": 5.01950216293335,
"c": 5.01950216293335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Ag | hard_negative | false | null | 0 | 0.122415 | -0.016329 | true | [
"metallic"
] | null |
mp-1184995 | [
"Cd",
"La"
] | [
57,
57,
57,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.072547912597656,
"b": 5.072547912597656,
"c": 5.072547912597656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Cd | hard_negative | false | null | 0 | 0.040731 | -0.11227 | true | [
"metallic"
] | null |
mp-1185 | [
"V",
"Rh"
] | [
23,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.7797625064849854,
"b": 3.7797625064849854,
"c": 3.7797625064849854,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VRh3 | hard_negative | false | null | 0 | 0.008833 | -0.407127 | true | [
"metallic"
] | null |
mp-1185002 | [
"Br",
"La"
] | [
57,
57,
57,
35
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.967870235443115,
"b": 4.967870235443115,
"c": 4.967870235443115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Br | hard_negative | false | null | 0 | 0.449323 | -0.366523 | true | [
"halide",
"metallic"
] | null |
mp-1185003 | [
"Cl",
"La"
] | [
57,
57,
57,
17
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.897745132446289,
"b": 4.897745132446289,
"c": 4.897745132446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Cl | hard_negative | false | null | 0 | 0.584514 | -0.317415 | true | [
"halide",
"metallic"
] | null |
mp-1185005 | [
"K",
"La"
] | [
19,
57,
57,
57
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.456387042999268,
"b": 5.456387042999268,
"c": 5.456387042999268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KLa3 | hard_negative | false | null | 0 | 0.441207 | 0.441207 | true | [
"metallic"
] | null |
mp-1185006 | [
"K",
"Sr"
] | [
19,
38,
38,
38
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.152297019958496,
"b": 6.152297019958496,
"c": 6.152297019958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KSr3 | hard_negative | false | null | 0 | 0.104726 | 0.104726 | true | [
"metallic"
] | null |
mp-1185011 | [
"Zr",
"La"
] | [
57,
57,
57,
40
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.072673797607422,
"b": 5.072673797607422,
"c": 5.072673797607422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Zr | hard_negative | false | null | 0 | 0.165066 | 0.165066 | true | [
"metallic"
] | null |
mp-1185031 | [
"K",
"Zn"
] | [
19,
19,
19,
30
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.848736763000488,
"b": 5.848736763000488,
"c": 5.848736763000488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Zn | hard_negative | false | null | 0 | 0.167733 | 0.142045 | true | [
"metallic"
] | null |
mp-1185032 | [
"K",
"Ac"
] | [
19,
89,
89,
89
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.743599891662598,
"b": 5.743599891662598,
"c": 5.743599891662598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KAc3 | hard_negative | false | null | 0 | 0.334203 | 0.334203 | true | [
"metallic"
] | null |
mp-1185037 | [
"Y",
"La"
] | [
57,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.1718010902404785,
"b": 5.1718010902404785,
"c": 5.1718010902404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaY3 | hard_negative | false | null | 0 | 0.077517 | 0.077517 | true | [
"metallic"
] | null |
mp-1185041 | [
"K",
"Hg"
] | [
19,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.940701961517334,
"b": 4.940701961517334,
"c": 4.940701961517334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KHg3 | hard_negative | false | null | 0 | 0.040812 | -0.21159 | true | [
"metallic"
] | null |
mp-1185044 | [
"La",
"Pr"
] | [
57,
59,
59,
59
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.271450519561768,
"b": 5.271450519561768,
"c": 5.271450519561768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaPr3 | hard_negative | false | null | 0 | 0.032083 | 0.032083 | true | [
"metallic"
] | null |
mp-1185051 | [
"K",
"Ce"
] | [
19,
58,
58,
58
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.109015941619873,
"b": 5.109015941619873,
"c": 5.109015941619873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KCe3 | hard_negative | false | null | 0 | 0.716107 | 0.716107 | true | [
"metallic"
] | null |
mp-1185074 | [
"La",
"Nd"
] | [
57,
60,
60,
60
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.23800802230835,
"b": 5.23800802230835,
"c": 5.23800802230835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaNd3 | hard_negative | false | null | 0 | 0.023678 | 0.023678 | true | [
"metallic"
] | null |
mp-1185080 | [
"K",
"Rb"
] | [
19,
37,
37,
37
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.141485214233398,
"b": 7.141485214233398,
"c": 7.141485214233398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KRb3 | hard_negative | false | null | 0 | 0.022713 | 0.022713 | true | [
"metallic"
] | null |
mp-1185081 | [
"K",
"Eu"
] | [
19,
63,
63,
63
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.885039806365967,
"b": 5.885039806365967,
"c": 5.885039806365967,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KEu3 | hard_negative | false | null | 0 | 0.201531 | 0.201531 | true | [
"metallic"
] | null |
mp-1185105 | [
"La",
"U"
] | [
57,
92,
92,
92
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.5460100173950195,
"b": 4.5460100173950195,
"c": 4.5460100173950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaU3 | hard_negative | false | null | 0 | 0.570656 | 0.570656 | true | [
"metallic"
] | null |
mp-1185108 | [
"K",
"Zr"
] | [
19,
19,
19,
40
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.945282936096191,
"b": 5.945282936096191,
"c": 5.945282936096191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Zr | hard_negative | false | null | 0 | 0.981724 | 0.981724 | true | [
"metallic"
] | null |
mp-1185177 | [
"K",
"Th"
] | [
19,
19,
19,
90
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.018195152282715,
"b": 6.018195152282715,
"c": 6.018195152282715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Th | hard_negative | false | null | 0 | 0.963661 | 0.963661 | true | [
"metallic"
] | null |
mp-1185187 | [
"Li",
"Mo"
] | [
3,
3,
3,
42
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.015206813812256,
"b": 4.015206813812256,
"c": 4.015206813812256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Li3Mo | hard_negative | true | 3 | 0 | 0.748376 | 0.748376 | true | [
"li",
"metallic"
] | null |
mp-1185202 | [
"K",
"Pb"
] | [
19,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.101370811462402,
"b": 5.101370811462402,
"c": 5.101370811462402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KPb3 | hard_negative | false | null | 0 | 0.068886 | -0.133124 | true | [
"metallic"
] | null |
mp-1185213 | [
"K",
"U"
] | [
19,
19,
19,
92
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.127287864685059,
"b": 6.127287864685059,
"c": 6.127287864685059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3U | hard_negative | false | null | 0 | 1.154708 | 1.154708 | true | [
"metallic"
] | null |
mp-1185237 | [
"Li",
"W"
] | [
3,
74,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9342141151428223,
"b": 3.9342141151428223,
"c": 3.9342141151428223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiW3 | hard_negative | true | 1 | 0 | 0.494703 | 0.494703 | true | [
"li",
"metallic"
] | null |
mp-1185240 | [
"Li",
"Y"
] | [
3,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.91970682144165,
"b": 4.91970682144165,
"c": 4.91970682144165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiY3 | hard_negative | true | 1 | 0 | 0.19774 | 0.19774 | true | [
"li",
"metallic"
] | null |
mp-1185287 | [
"Li",
"Ac"
] | [
3,
89,
89,
89
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.437827110290527,
"b": 5.437827110290527,
"c": 5.437827110290527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiAc3 | hard_negative | true | 1 | 0 | 0.166801 | 0.166801 | true | [
"li",
"metallic"
] | null |
mp-1185300 | [
"Li",
"Ag"
] | [
3,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0451273918151855,
"b": 4.0451273918151855,
"c": 4.0451273918151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiAg3 | hard_negative | true | 1 | 0 | 0.008753 | -0.120045 | true | [
"li",
"metallic"
] | null |
mp-1185312 | [
"Li",
"Cu"
] | [
3,
29,
29,
29
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5924670696258545,
"b": 3.5924670696258545,
"c": 3.5924670696258545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiCu3 | hard_negative | true | 1 | 0 | 0.006164 | -0.00511 | true | [
"li",
"metallic"
] | null |
mp-1185343 | [
"Li",
"Ce"
] | [
3,
58,
58,
58
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 4.737870216369629,
"b": 4.737870216369629,
"c": 4.737870216369629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiCe3 | hard_negative | true | 1 | 0 | 0.264832 | 0.264832 | true | [
"li",
"metallic"
] | null |
mp-1185395 | [
"Li",
"Pm"
] | [
3,
61,
61,
61
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.998941898345947,
"b": 4.998941898345947,
"c": 4.998941898345947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiPm3 | hard_negative | true | 1 | 0 | 0.155674 | 0.155674 | true | [
"li",
"metallic"
] | null |
mp-1185406 | [
"Li",
"Pr"
] | [
3,
59,
59,
59
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 5.069571018218994,
"b": 5.069571018218994,
"c": 5.069571018218994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiPr3 | hard_negative | true | 1 | 0 | 0.14172 | 0.14172 | true | [
"li",
"metallic"
] | null |
mp-1185416 | [
"Li",
"Sb"
] | [
3,
51,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.681021213531494,
"b": 4.681021213531494,
"c": 4.681021213531494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiSb3 | hard_negative | true | 1 | 0 | 0.191408 | -0.062544 | true | [
"li",
"metallic"
] | null |
mp-1185426 | [
"Si",
"Lu"
] | [
71,
71,
71,
14
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.54141902923584,
"b": 4.54141902923584,
"c": 4.54141902923584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Lu3Si | hard_negative | false | null | 0 | 0.228498 | -0.294823 | true | [
"metallic"
] | null |
mp-1185427 | [
"Al",
"Lu"
] | [
71,
71,
71,
13
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.62654972076416,
"b": 4.62654972076416,
"c": 4.62654972076416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Lu3Al | hard_negative | false | null | 0 | 0.014231 | -0.22212 | true | [
"metallic"
] | null |
mp-1185429 | [
"Li",
"Tb"
] | [
3,
65,
65,
65
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.8928608894348145,
"b": 4.8928608894348145,
"c": 4.8928608894348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiTb3 | hard_negative | true | 1 | 0 | 0.188126 | 0.188126 | true | [
"li",
"metallic"
] | null |
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