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-20194 | [
"O",
"Ce"
] | [
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.467450141906738,
"b": 5.467450141906738,
"c": 5.467450141906738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeO2 | general_inorganic | false | null | 1.8647 | 0 | -3.927176 | false | [
"oxide"
] | null |
mp-20211 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14
] | 16 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
... | {
"a": 5.64383602142334,
"b": 5.64383602142334,
"c": 5.64383602142334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn3Si | hard_negative | false | null | 0 | 0.011287 | -0.296852 | true | [
"metallic"
] | null |
mp-20300 | [
"P",
"Eu"
] | [
63,
63,
63,
63,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.916146755218506,
"b": 5.916146755218506,
"c": 5.916146755218506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuP | hard_negative | false | null | 0 | 0 | -1.208571 | true | [
"metallic"
] | null |
mp-20340 | [
"N",
"Eu"
] | [
63,
63,
63,
63,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.069405555725098,
"b": 5.069405555725098,
"c": 5.069405555725098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuN | hard_negative | false | null | 0 | 0 | -1.049406 | true | [
"metallic"
] | null |
mp-2034795 | [
"Ca",
"Ba"
] | [
56,
56,
56,
56,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
... | {
"a": 9.124939918518066,
"b": 9.124939918518066,
"c": 9.124939918518066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaCa3 | hard_negative | false | null | 0 | 0.042773 | 0.042773 | true | [
"metallic"
] | null |
mp-20457 | [
"P",
"In"
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.537668228149414,
"b": 5.537668228149414,
"c": 5.537668228149414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | InP | hard_negative | false | null | 0 | 0.235328 | -0.122946 | true | [
"metallic"
] | null |
mp-2050 | [
"Sb",
"Ho"
] | [
67,
67,
67,
67,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 6.1617631912231445,
"b": 6.1617631912231445,
"c": 6.1617631912231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoSb | hard_negative | false | null | 0 | 0 | -1.342499 | true | [
"metallic"
] | null |
mp-2052 | [
"Sc",
"As"
] | [
21,
21,
21,
21,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.482254981994629,
"b": 5.482254981994629,
"c": 5.482254981994629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScAs | hard_negative | false | null | 0 | 0 | -1.585677 | true | [
"metallic"
] | null |
mp-20534 | [
"Mg",
"Gd"
] | [
64,
64,
64,
64,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.... | {
"a": 7.327372074127197,
"b": 7.327372074127197,
"c": 7.327372074127197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdMg3 | hard_negative | false | null | 0 | 0.004264 | -0.067499 | true | [
"metallic"
] | null |
mp-20581 | [
"Ca",
"In"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.2... | {
"a": 8.072243690490723,
"b": 8.072243690490723,
"c": 8.072243690490723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3In | hard_negative | false | null | 0 | 0.081658 | -0.301133 | true | [
"metallic"
] | null |
mp-20587 | [
"S",
"Eu"
] | [
63,
63,
63,
63,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.8824591636657715,
"b": 5.8824591636657715,
"c": 5.8824591636657715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuS | hard_negative | false | null | 0 | 0 | -2.462566 | true | [
"sulfide",
"metallic"
] | null |
mp-2065 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.165955066680908,
"b": 5.165955066680908,
"c": 5.165955066680908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnS | hard_negative | false | null | 0 | 0 | -1.140359 | true | [
"sulfide",
"metallic"
] | null |
mp-20711 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
... | {
"a": 5.751170635223389,
"b": 5.751170635223389,
"c": 5.751170635223389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe3Ge | hard_negative | false | null | 0 | 0.051767 | -0.104919 | true | [
"metallic"
] | null |
mp-20724 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
82,
82,
82,
82
] | 12 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 6.828134536743164,
"b": 6.828134536743164,
"c": 6.828134536743164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2Pb | hard_negative | false | null | 0 | 0 | -0.036374 | true | [
"metallic"
] | null |
mp-2074 | [
"Li",
"Sb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
51,
51
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.7... | {
"a": 6.544922828674316,
"b": 6.544922828674316,
"c": 6.544922828674316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Sb | general_inorganic | true | 12 | 0.7074 | 0.007977 | -0.744135 | false | [
"li"
] | null |
mp-20812 | [
"N",
"In"
] | [
49,
49,
49,
49,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.709442138671875,
"b": 4.709442138671875,
"c": 4.709442138671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | InN | hard_negative | false | null | 0 | 0.210845 | 0.093145 | true | [
"metallic"
] | null |
mp-2082 | [
"P",
"Ir"
] | [
15,
15,
15,
15,
77,
77,
77,
77,
77,
77,
77,
77
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.557485580444336,
"b": 5.557485580444336,
"c": 5.557485580444336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PIr2 | hard_negative | false | null | 0 | 0 | -0.471388 | true | [
"metallic"
] | null |
mp-2083 | [
"Sn",
"Ir"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
77,
77,
77,
77
] | 12 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
... | {
"a": 6.367049694061279,
"b": 6.367049694061279,
"c": 6.367049694061279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sn2Ir | hard_negative | false | null | 0 | 0 | -0.310802 | true | [
"metallic"
] | null |
mp-2086 | [
"S",
"Pu"
] | [
94,
94,
94,
94,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.633950710296631,
"b": 5.633950710296631,
"c": 5.633950710296631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuS | hard_negative | false | null | 0 | 0 | -1.790532 | true | [
"sulfide",
"metallic"
] | null |
mp-20962 | [
"B",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 116 | 2 | [
[
0.1692744940519333,
0.1692744940519333,
0
],
[
0.3307254910469055,
0.3307254910469055,
0
],
[
0.6692745089530945,
0,
0.6692745089530945
],
[
0.1692744940519333,
0,
0.8307254910469055
],
[
0,
0.6692745089530945,
0.6692745089530945
],
[... | {
"a": 10.413846015930176,
"b": 10.413846015930176,
"c": 10.413846015930176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ni23B6 | hard_negative | false | null | 0 | 0.025792 | -0.170018 | true | [
"metallic"
] | null |
mp-20969 | [
"Sb",
"Np"
] | [
93,
93,
93,
93,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.277248859405518,
"b": 6.277248859405518,
"c": 6.277248859405518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpSb | hard_negative | false | null | 0 | 0 | -0.316114 | true | [
"metallic"
] | null |
mp-21009 | [
"Se",
"Eu"
] | [
63,
63,
63,
63,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
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[
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0,
0
]
] | {
"a": 6.12873649597168,
"b": 6.12873649597168,
"c": 6.12873649597168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuSe | hard_negative | false | null | 0 | 0 | -2.357297 | true | [
"metallic"
] | null |
mp-2104 | [
"As",
"U"
] | [
92,
92,
92,
92,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
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0,
0
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[
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[
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0.5
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[
0.5,
0,
0.5
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[
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0.5,
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]
] | {
"a": 5.925892353057861,
"b": 5.925892353057861,
"c": 5.925892353057861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UAs | hard_negative | false | null | 0 | 0 | -1.145494 | true | [
"metallic"
] | null |
mp-21075 | [
"C",
"Hf"
] | [
72,
72,
72,
72,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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[
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[
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[
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[
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0.5
]
] | {
"a": 4.634277820587158,
"b": 4.634277820587158,
"c": 4.634277820587158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfC | hard_negative | false | null | 0 | 0 | -1.122896 | true | [
"metallic"
] | null |
mp-21152 | [
"Mg",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
12,
12,
12,
12
] | 12 | 2 | [
[
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0.75,
0.75
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[
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0.25,
0.75
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[
0.25,
0.25,
0.25
],
[
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[
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[
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0.25
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[
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[
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[
0,
... | {
"a": 7.308060169219971,
"b": 7.308060169219971,
"c": 7.308060169219971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pu2Mg | hard_negative | false | null | 0 | 0.692284 | 0.692284 | true | [
"metallic"
] | null |
mp-2117 | [
"N",
"Tb"
] | [
65,
65,
65,
65,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0
],
[
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0.5
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[
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[
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[
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[
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[
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0,
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[
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]
] | {
"a": 4.925350189208984,
"b": 4.925350189208984,
"c": 4.925350189208984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbN | hard_negative | false | null | 0.0134 | 0 | -1.976948 | false | null | null |
mp-21276 | [
"S",
"Pb"
] | [
82,
82,
82,
82,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0,
0
],
[
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0.5,
0.5
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[
0,
0,
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[
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0
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[
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],
[
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0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.976173400878906,
"b": 5.976173400878906,
"c": 5.976173400878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PbS | general_inorganic | false | null | 0.4667 | 0 | -0.78405 | false | [
"sulfide"
] | null |
mp-2132 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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0.5
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[
0.5,
0,
0.5
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[
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0
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[
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0
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[
0,
0,
0.5
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[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.190855026245117,
"b": 4.190855026245117,
"c": 4.190855026245117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrN | hard_negative | false | null | 0 | 0.048218 | -0.700969 | true | [
"metallic"
] | null |
mp-21391 | [
"As",
"In"
] | [
49,
49,
49,
49,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0
],
[
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0.5,
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[
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[
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[
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[
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.754608154296875,
"b": 5.754608154296875,
"c": 5.754608154296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | InAs | hard_negative | false | null | 0 | 0.187817 | -0.200693 | true | [
"metallic"
] | null |
mp-21394 | [
"O",
"Eu"
] | [
63,
63,
63,
63,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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[
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[
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[
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[
0.5,
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0.5
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[
0.5,
0,
0
]
] | {
"a": 5.083134651184082,
"b": 5.083134651184082,
"c": 5.083134651184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuO | hard_negative | false | null | 0 | 0 | -3.123423 | true | [
"oxide",
"metallic"
] | null |
mp-2143 | [
"Se",
"U"
] | [
92,
92,
92,
92,
34,
34,
34,
34
] | 8 | 2 | [
[
0.5,
0,
0
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[
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[
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[
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[
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[
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[
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[
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]
] | {
"a": 5.913048267364502,
"b": 5.913048267364502,
"c": 5.913048267364502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | USe | hard_negative | false | null | 0 | 0 | -1.223744 | true | [
"metallic"
] | null |
mp-215 | [
"Y",
"Sb"
] | [
39,
39,
39,
39,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0.5
],
[
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0.5,
0
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[
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0,
0
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[
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0.5
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[
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],
[
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0.5
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[
0.5,
0,
0.5
],
[
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]
] | {
"a": 6.211577415466309,
"b": 6.211577415466309,
"c": 6.211577415466309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YSb | hard_negative | false | null | 0 | 0 | -1.386355 | true | [
"metallic"
] | null |
mp-2154 | [
"P",
"Ce"
] | [
58,
58,
58,
58,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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0.5
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[
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[
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[
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[
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[
0.5,
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0.5
],
[
0.5,
0,
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]
] | {
"a": 5.92477560043335,
"b": 5.92477560043335,
"c": 5.92477560043335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeP | hard_negative | false | null | 0 | 0 | -1.756999 | true | [
"metallic"
] | null |
mp-2159 | [
"Te",
"Dy"
] | [
66,
66,
66,
66,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
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[
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[
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[
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[
0.5,
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]
] | {
"a": 6.140608310699463,
"b": 6.140608310699463,
"c": 6.140608310699463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyTe | hard_negative | false | null | 0 | 0 | -1.495049 | true | [
"metallic"
] | null |
mp-2162 | [
"Fe",
"Er"
] | [
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68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
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68,
68,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 116 | 2 | [
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0
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[
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[
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],
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[
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0
],
[
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0.7904620170593262... | {
"a": 11.954598426818848,
"b": 11.954598426818848,
"c": 11.954598426818848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Er6Fe23 | hard_negative | false | null | 0 | 0.009659 | -0.072522 | true | [
"metallic"
] | null |
mp-2182 | [
"As",
"Sn"
] | [
50,
50,
50,
50,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0.5
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[
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[
0.5,
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[
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[
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],
[
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[
0.5,
0,
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],
[
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]
] | {
"a": 5.75374174118042,
"b": 5.75374174118042,
"c": 5.75374174118042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SnAs | hard_negative | false | null | 0 | 0.020263 | -0.037134 | true | [
"metallic"
] | null |
mp-2183 | [
"Se",
"Th"
] | [
90,
90,
90,
90,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
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[
0.5,
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[
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[
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[
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[
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[
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]
] | {
"a": 5.939174175262451,
"b": 5.939174175262451,
"c": 5.939174175262451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThSe | hard_negative | false | null | 0 | 0 | -1.722146 | true | [
"metallic"
] | null |
mp-2186 | [
"As",
"Np"
] | [
93,
93,
93,
93,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
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[
0.5,
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[
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[
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[
0,
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[
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0,
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[
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]
] | {
"a": 5.8684468269348145,
"b": 5.8684468269348145,
"c": 5.8684468269348145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpAs | hard_negative | false | null | 0 | 0 | -1.31506 | true | [
"metallic"
] | null |
mp-2191 | [
"Sb",
"Er"
] | [
68,
68,
68,
68,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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0.5
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[
0.5,
0,
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[
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[
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[
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],
[
0,
0,
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[
0,
0.5,
0
]
] | {
"a": 6.140828609466553,
"b": 6.140828609466553,
"c": 6.140828609466553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErSb | hard_negative | false | null | 0 | 0 | -1.311073 | true | [
"metallic"
] | null |
mp-2199 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] | 16 | 2 | [
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0.75,
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[
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[
0,
0,
0.5
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[
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[
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[
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[
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[
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... | {
"a": 5.6273884773254395,
"b": 5.6273884773254395,
"c": 5.6273884773254395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe3Si | hard_negative | false | null | 0 | 0 | -0.304069 | true | [
"metallic"
] | null |
mp-2201 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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[
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[
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[
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[
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[
0,
0,
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[
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]
] | {
"a": 6.181647300720215,
"b": 6.181647300720215,
"c": 6.181647300720215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PbSe | general_inorganic | false | null | 0.4257 | 0 | -0.672573 | false | null | null |
mp-22095 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78
] | 12 | 2 | [
[
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0.25,
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[
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[
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[
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[
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[
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[
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[
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[
0,
... | {
"a": 5.935835838317871,
"b": 5.935835838317871,
"c": 5.935835838317871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ga2Pt | hard_negative | false | null | 0 | 0 | -0.581049 | true | [
"metallic"
] | null |
mp-22154 | [
"In",
"Au"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79
] | 12 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
0,
... | {
"a": 6.575982570648193,
"b": 6.575982570648193,
"c": 6.575982570648193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In2Au | hard_negative | false | null | 0 | 0 | -0.318354 | true | [
"metallic"
] | null |
mp-2229 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
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[
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[
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[
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[
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[
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],
[
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]
] | {
"a": 4.338883876800537,
"b": 4.338883876800537,
"c": 4.338883876800537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnO | general_inorganic | false | null | 0.7219 | 0.147267 | -1.643632 | false | [
"oxide"
] | null |
mp-22319 | [
"B",
"U"
] | [
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92,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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],
[
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[
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"a": 7.438452243804932,
"b": 7.438452243804932,
"c": 7.438452243804932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UB12 | hard_negative | false | null | 0 | 0 | -0.281308 | true | [
"metallic"
] | null |
mp-22672 | [
"C",
"Ce"
] | [
58,
58,
58,
58,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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[
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[
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0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.192138195037842,
"b": 5.192138195037842,
"c": 5.192138195037842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeC | hard_negative | false | null | 0 | 0.157433 | -0.156625 | true | [
"metallic"
] | null |
mp-22682 | [
"In",
"Pt"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78
] | 12 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
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[
0.75,
0.25,
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[
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],
[
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0.75
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[
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[
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0.25
],
[
0.75,
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[
0,
... | {
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"b": 6.411297798156738,
"c": 6.411297798156738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In2Pt | hard_negative | false | null | 0 | 0 | -0.60452 | true | [
"metallic"
] | null |
mp-2269 | [
"Te",
"U"
] | [
92,
92,
92,
92,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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0.5
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[
0.5,
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[
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[
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[
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0
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[
0.5,
0,
0
],
[
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] | {
"a": 6.1586079597473145,
"b": 6.1586079597473145,
"c": 6.1586079597473145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UTe | hard_negative | false | null | 0 | 0.117208 | -0.853187 | true | [
"metallic"
] | null |
mp-2272 | [
"Li",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,... | 116 | 2 | [
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0
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[
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[
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[
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"c": 14.845708847045898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sr6Li23 | hard_negative | true | 92 | 0 | 0.005776 | 0.005776 | true | [
"li",
"metallic"
] | null |
mp-22745 | [
"Co",
"Se"
] | [
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
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27,
27,
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27,
27,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 68 | 2 | [
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[
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[
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"a": 10.228900909423828,
"b": 10.228900909423828,
"c": 10.228900909423828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Co9Se8 | hard_negative | false | null | 0 | 0.088942 | -0.199138 | true | [
"metallic"
] | null |
mp-2281 | [
"Sb",
"Sm"
] | [
62,
62,
62,
62,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0.5,
0
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[
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[
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[
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] | {
"a": 6.324068069458008,
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"c": 6.324068069458008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmSb | hard_negative | false | null | 0 | 0 | -1.418242 | true | [
"metallic"
] | null |
mp-2286 | [
"Li",
"Se"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
34,
34,
34,
34
] | 12 | 2 | [
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0.75
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[
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[
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[
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[
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[
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[
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[
0.25,
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],
[
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... | {
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"b": 5.952088356018066,
"c": 5.952088356018066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2Se | general_inorganic | true | 8 | 2.9746 | 0 | -1.451677 | false | [
"li"
] | null |
mp-22862 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
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[
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[
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[
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],
[
0.5,
0,
0
],
[
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0.5
]
] | {
"a": 5.5881266593933105,
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"c": 5.5881266593933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaCl | general_inorganic | false | null | 5.0037 | 0 | -2.038401 | false | [
"halide"
] | null |
mp-22866 | [
"Ho",
"Bi"
] | [
67,
67,
67,
67,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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0,
0.5
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[
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[
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
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0
]
] | {
"a": 6.285789489746094,
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"c": 6.285789489746094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoBi | hard_negative | false | null | 0 | 0 | -1.045278 | true | [
"metallic"
] | null |
mp-22873 | [
"Sm",
"Bi"
] | [
62,
62,
62,
62,
83,
83,
83,
83
] | 8 | 2 | [
[
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0,
0
],
[
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[
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[
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[
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[
0,
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],
[
0.5,
0,
0.5
],
[
0.5,
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0
]
] | {
"a": 6.434680461883545,
"b": 6.434680461883545,
"c": 6.434680461883545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmBi | hard_negative | false | null | 0 | 0 | -1.15176 | true | [
"metallic"
] | null |
mp-22879 | [
"Bi",
"Pu"
] | [
94,
94,
94,
94,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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0.5
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[
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[
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[
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[
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0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.449101448059082,
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"c": 6.449101448059082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuBi | hard_negative | false | null | 0 | 0 | -0.739028 | true | [
"metallic"
] | null |
mp-2288 | [
"Se",
"Pu"
] | [
94,
94,
94,
94,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
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[
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.884986400604248,
"b": 5.884986400604248,
"c": 5.884986400604248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuSe | hard_negative | false | null | 0 | 0 | -1.923235 | true | [
"metallic"
] | null |
mp-22886 | [
"Bi",
"U"
] | [
92,
92,
92,
92,
83,
83,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
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[
0,
0,
0.5
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[
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0
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[
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[
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[
0.5,
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0.5
],
[
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]
] | {
"a": 6.363905906677246,
"b": 6.363905906677246,
"c": 6.363905906677246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UBi | hard_negative | false | null | 0 | 0.190966 | 0.016656 | true | [
"metallic"
] | null |
mp-22899 | [
"Li",
"I"
] | [
3,
3,
3,
3,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
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[
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[
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],
[
0,
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],
[
0.5,
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0.5
],
[
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0
]
] | {
"a": 5.96835470199585,
"b": 5.96835470199585,
"c": 5.96835470199585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiI | electrolyte_relevant | true | 4 | 4.2306 | 0.028739 | -1.393585 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-22905 | [
"Li",
"Cl"
] | [
3,
3,
3,
3,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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],
[
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],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.084244728088379,
"b": 5.084244728088379,
"c": 5.084244728088379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiCl | electrolyte_relevant | true | 4 | 6.25 | 0.020462 | -2.005343 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-22907 | [
"Dy",
"Bi"
] | [
66,
66,
66,
66,
83,
83,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
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[
0,
0,
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[
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[
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[
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[
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],
[
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]
] | {
"a": 6.309415817260742,
"b": 6.309415817260742,
"c": 6.309415817260742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyBi | hard_negative | false | null | 0 | 0 | -1.074469 | true | [
"metallic"
] | null |
mp-2291 | [
"Si",
"Ni"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28
] | 12 | 2 | [
[
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0.25,
0.75
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[
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[
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[
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[
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[
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[
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[
0,
... | {
"a": 5.38631010055542,
"b": 5.38631010055542,
"c": 5.38631010055542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si2Ni | hard_negative | false | null | 0 | 0 | -0.344434 | true | [
"metallic"
] | null |
mp-22912 | [
"Bi",
"Np"
] | [
93,
93,
93,
93,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
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0.5,
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[
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[
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[
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[
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0.5
],
[
0,
0,
0.5
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[
0,
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0
]
] | {
"a": 6.369999885559082,
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"c": 6.369999885559082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpBi | hard_negative | false | null | 0 | 0.08883 | 0.08883 | true | [
"metallic"
] | null |
mp-22916 | [
"Na",
"Br"
] | [
11,
11,
11,
11,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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[
0.5,
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[
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[
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[
0,
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0
],
[
0.5,
0,
0
],
[
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]
] | {
"a": 5.923084735870361,
"b": 5.923084735870361,
"c": 5.923084735870361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaBr | general_inorganic | false | null | 4.0895 | 0 | -1.835072 | false | [
"halide"
] | null |
mp-22919 | [
"Ag",
"I"
] | [
47,
47,
47,
47,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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[
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[
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[
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[
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0
],
[
0.5,
0,
0
],
[
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]
] | {
"a": 6.169000148773193,
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"c": 6.169000148773193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AgI | general_inorganic | false | null | 0.7684 | 0.095017 | -0.372743 | false | [
"halide"
] | null |
mp-22921 | [
"Tb",
"Bi"
] | [
65,
65,
65,
65,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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[
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[
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[
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[
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],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.334841728210449,
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"c": 6.334841728210449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbBi | hard_negative | false | null | 0 | 0 | -1.101743 | true | [
"metallic"
] | null |
mp-22922 | [
"Cl",
"Ag"
] | [
47,
47,
47,
47,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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[
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[
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[
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[
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[
0,
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[
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]
] | {
"a": 5.545325756072998,
"b": 5.545325756072998,
"c": 5.545325756072998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AgCl | general_inorganic | false | null | 0.9522 | 0 | -0.56844 | false | [
"halide"
] | null |
mp-22926 | [
"La",
"Bi"
] | [
57,
57,
57,
57,
83,
83,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.663195610046387,
"b": 6.663195610046387,
"c": 6.663195610046387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaBi | hard_negative | false | null | 0 | 0 | -1.294214 | true | [
"metallic"
] | null |
mp-2302 | [
"As",
"Rh"
] | [
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
... | {
"a": 5.6974897384643555,
"b": 5.6974897384643555,
"c": 5.6974897384643555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AsRh2 | hard_negative | false | null | 0 | 0 | -0.529835 | true | [
"metallic"
] | null |
mp-2306 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
... | {
"a": 7.475708961486816,
"b": 7.475708961486816,
"c": 7.475708961486816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaMg3 | hard_negative | false | null | 0 | 0 | -0.109873 | true | [
"metallic"
] | null |
mp-23171 | [
"Pr",
"Bi"
] | [
59,
59,
59,
59,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.563364028930664,
"b": 6.563364028930664,
"c": 6.563364028930664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrBi | hard_negative | false | null | 0 | 0 | -1.182174 | true | [
"metallic"
] | null |
mp-23209 | [
"Cl",
"Sr"
] | [
38,
38,
38,
38,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
... | {
"a": 6.999494552612305,
"b": 6.999494552612305,
"c": 6.999494552612305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrCl2 | general_inorganic | false | null | 5.5675 | 0 | -2.750093 | false | [
"halide"
] | null |
mp-23222 | [
"Li",
"Bi"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
83,
83,
83,
83
] | 16 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.2... | {
"a": 6.69099235534668,
"b": 6.69099235534668,
"c": 6.69099235534668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Bi | general_inorganic | true | 12 | 0.3429 | 0 | -0.627829 | false | [
"li"
] | null |
mp-23234 | [
"Tm",
"Bi"
] | [
69,
69,
69,
69,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.240084171295166,
"b": 6.240084171295166,
"c": 6.240084171295166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmBi | hard_negative | false | null | 0 | 0 | -0.986394 | true | [
"metallic"
] | null |
mp-23241 | [
"Y",
"Bi"
] | [
39,
39,
39,
39,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.330164909362793,
"b": 6.330164909362793,
"c": 6.330164909362793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YBi | hard_negative | false | null | 0 | 0 | -1.098986 | true | [
"metallic"
] | null |
mp-23245 | [
"Er",
"Bi"
] | [
68,
68,
68,
68,
83,
83,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.26099157333374,
"b": 6.26099157333374,
"c": 6.26099157333374,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErBi | hard_negative | false | null | 0 | 0 | -1.009372 | true | [
"metallic"
] | null |
mp-23251 | [
"K",
"Br"
] | [
19,
19,
19,
19,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.589081764221191,
"b": 6.589081764221191,
"c": 6.589081764221191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KBr | general_inorganic | false | null | 4.3224 | 0 | -2.018192 | false | [
"halide"
] | null |
mp-23259 | [
"Li",
"Br"
] | [
3,
3,
3,
3,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.445381164550781,
"b": 5.445381164550781,
"c": 5.445381164550781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiBr | electrolyte_relevant | true | 4 | 4.9234 | 0.009896 | -1.825999 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-23268 | [
"Na",
"I"
] | [
11,
11,
11,
11,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.437313556671143,
"b": 6.437313556671143,
"c": 6.437313556671143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaI | general_inorganic | false | null | 3.5687 | 0 | -1.450042 | false | [
"halide"
] | null |
mp-23285 | [
"Ce",
"Bi"
] | [
58,
58,
58,
58,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.601795673370361,
"b": 6.601795673370361,
"c": 6.601795673370361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeBi | hard_negative | false | null | 0 | 0 | -1.166013 | true | [
"metallic"
] | null |
mp-23300 | [
"Nd",
"Bi"
] | [
60,
60,
60,
60,
83,
83,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.513957500457764,
"b": 6.513957500457764,
"c": 6.513957500457764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdBi | hard_negative | false | null | 0 | 0 | -0.942022 | true | [
"metallic"
] | null |
mp-23304 | [
"Rb",
"Bi"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
83,
83,
83,
83
] | 16 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
... | {
"a": 9.016716003417969,
"b": 9.016716003417969,
"c": 9.016716003417969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb3Bi | hard_negative | false | null | 0 | 0.01343 | -0.305715 | true | [
"metallic"
] | null |
mp-2343 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
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0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
... | {
"a": 6.760307312011719,
"b": 6.760307312011719,
"c": 6.760307312011719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg2Sn | hard_negative | false | null | 0 | 0 | -0.167099 | true | [
"metallic"
] | null |
mp-2350 | [
"S",
"La"
] | [
57,
57,
57,
57,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.883195400238037,
"b": 5.883195400238037,
"c": 5.883195400238037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaS | hard_negative | false | null | 0 | 0 | -2.430412 | true | [
"sulfide",
"metallic"
] | null |
mp-2364 | [
"O",
"Pa"
] | [
91,
91,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
... | {
"a": 5.4342145919799805,
"b": 5.4342145919799805,
"c": 5.4342145919799805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaO2 | hard_negative | false | null | 0 | 0 | -4.022622 | true | [
"oxide",
"metallic"
] | null |
mp-237 | [
"Te",
"Tm"
] | [
69,
69,
69,
69,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.056002140045166,
"b": 6.056002140045166,
"c": 6.056002140045166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmTe | hard_negative | false | null | 0 | 0.038291 | -1.369223 | true | [
"metallic"
] | null |
mp-23722 | [
"H",
"Cl"
] | [
1,
1,
1,
1,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.530611991882324,
"b": 4.530611991882324,
"c": 4.530611991882324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HCl | hard_negative | false | null | 0 | 1.279298 | 0.464806 | true | [
"halide",
"metallic"
] | null |
mp-2379 | [
"Si",
"Co"
] | [
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
... | {
"a": 5.312839508056641,
"b": 5.312839508056641,
"c": 5.312839508056641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoSi2 | hard_negative | false | null | 0 | 0 | -0.411078 | true | [
"metallic"
] | null |
mp-2384 | [
"P",
"La"
] | [
57,
57,
57,
57,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.066500663757324,
"b": 6.066500663757324,
"c": 6.066500663757324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaP | hard_negative | false | null | 0 | 0 | -1.816091 | true | [
"metallic"
] | null |
mp-23870 | [
"H",
"Na"
] | [
11,
11,
11,
11,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.772843360900879,
"b": 4.772843360900879,
"c": 4.772843360900879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaH | general_inorganic | false | null | 3.7666 | 0 | -0.292903 | false | null | null |
mp-2388 | [
"Cd",
"Te"
] | [
48,
48,
48,
48,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.1331281661987305,
"b": 6.1331281661987305,
"c": 6.1331281661987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdTe | hard_negative | false | null | 0 | 0.173273 | -0.387467 | true | [
"metallic"
] | null |
mp-23903 | [
"H",
"Br"
] | [
1,
1,
1,
1,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.89164400100708,
"b": 4.89164400100708,
"c": 4.89164400100708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HBr | hard_negative | false | null | 0 | 1.137217 | 0.619884 | true | [
"halide",
"metallic"
] | null |
mp-24084 | [
"H",
"K"
] | [
19,
19,
19,
19,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.672497749328613,
"b": 5.672497749328613,
"c": 5.672497749328613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KH | general_inorganic | false | null | 3.4331 | 0 | -0.289572 | false | null | null |
mp-24092 | [
"H",
"Gd"
] | [
64,
64,
64,
64,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
... | {
"a": 5.2883710861206055,
"b": 5.2883710861206055,
"c": 5.2883710861206055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdH2 | hard_negative | false | null | 0 | 0 | -0.738398 | true | [
"metallic"
] | null |
mp-24095 | [
"H",
"Pr"
] | [
59,
59,
59,
59,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.553400993347168,
"b": 5.553400993347168,
"c": 5.553400993347168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrH2 | hard_negative | false | null | 0 | 0 | -0.717115 | true | [
"metallic"
] | null |
mp-24096 | [
"H",
"Nd"
] | [
60,
60,
60,
60,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.4882636070251465,
"b": 5.4882636070251465,
"c": 5.4882636070251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdH2 | hard_negative | false | null | 0 | 0 | -0.73695 | true | [
"metallic"
] | null |
mp-241 | [
"F",
"Cd"
] | [
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 5.401037693023682,
"b": 5.401037693023682,
"c": 5.401037693023682,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdF2 | general_inorganic | false | null | 2.8977 | 0 | -2.457566 | false | [
"halide"
] | null |
mp-24147 | [
"H",
"Ac"
] | [
89,
89,
89,
89,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
... | {
"a": 5.916410446166992,
"b": 5.916410446166992,
"c": 5.916410446166992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcH2 | hard_negative | false | null | 0 | 0 | -0.684334 | true | [
"metallic"
] | null |
mp-24151 | [
"H",
"Dy"
] | [
66,
66,
66,
66,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
... | {
"a": 5.179116249084473,
"b": 5.179116249084473,
"c": 5.179116249084473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyH2 | hard_negative | false | null | 0 | 0 | -0.801222 | true | [
"metallic"
] | null |
mp-24152 | [
"H",
"Ho"
] | [
67,
67,
67,
67,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
... | {
"a": 5.139245510101318,
"b": 5.139245510101318,
"c": 5.139245510101318,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoH2 | hard_negative | false | null | 0 | 0 | -0.799699 | true | [
"metallic"
] | null |
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