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-862899 | [
"Cd",
"Pm"
] | [
61,
61,
61,
61,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 7.220722675323486,
"b": 7.220722675323486,
"c": 7.220722675323486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmCd3 | hard_negative | false | null | 0 | 0 | -0.348576 | true | [
"metallic"
] | null |
mp-862910 | [
"H",
"Pm"
] | [
61,
61,
61,
61,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 5.35995626449585,
"b": 5.35995626449585,
"c": 5.35995626449585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmH3 | hard_negative | false | null | 0 | 0 | -0.63049 | true | [
"metallic"
] | null |
mp-864613 | [
"Au",
"Np"
] | [
93,
93,
93,
93,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 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
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[... | {
"a": 6.952686786651611,
"b": 6.952686786651611,
"c": 6.952686786651611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpAu3 | hard_negative | false | null | 0 | 0 | -0.443337 | true | [
"metallic"
] | null |
mp-864634 | [
"Cd",
"Eu"
] | [
63,
63,
63,
63,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[... | {
"a": 7.321797847747803,
"b": 7.321797847747803,
"c": 7.321797847747803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuCd3 | hard_negative | false | null | 0 | 0.019843 | -0.303323 | true | [
"metallic"
] | null |
mp-864984 | [
"V",
"Mn"
] | [
25,
25,
25,
25,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 16 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0... | {
"a": 5.824314117431641,
"b": 5.824314117431641,
"c": 5.824314117431641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnV3 | hard_negative | false | null | 0 | 0.018974 | -0.080096 | true | [
"metallic"
] | null |
mp-865027 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.... | {
"a": 5.764866352081299,
"b": 5.764866352081299,
"c": 5.764866352081299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn3Ge | hard_negative | false | null | 0 | 0 | -0.075111 | true | [
"metallic"
] | null |
mp-865077 | [
"Na",
"Cd"
] | [
11,
11,
11,
11,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 7.0788187980651855,
"b": 7.0788187980651855,
"c": 7.0788187980651855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaCd3 | hard_negative | false | null | 0 | 0.001591 | -0.043357 | true | [
"metallic"
] | null |
mp-865176 | [
"Cu",
"Hf"
] | [
72,
72,
72,
72,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.104482173919678,
"b": 6.104482173919678,
"c": 6.104482173919678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfCu3 | hard_negative | false | null | 0 | 0.073998 | -0.088265 | true | [
"metallic"
] | null |
mp-865366 | [
"Cd",
"Yb"
] | [
70,
70,
70,
70,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.054561614990234,
"b": 7.054561614990234,
"c": 7.054561614990234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbCd3 | hard_negative | false | null | 0 | 0.022814 | -0.254332 | true | [
"metallic"
] | null |
mp-865376 | [
"Mg",
"Y"
] | [
39,
39,
39,
39,
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
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
... | {
"a": 7.299565315246582,
"b": 7.299565315246582,
"c": 7.299565315246582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YMg3 | hard_negative | false | null | 0 | 0 | -0.057497 | true | [
"metallic"
] | null |
mp-865382 | [
"V",
"Ru"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
44,
44,
44,
44
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.... | {
"a": 5.9533610343933105,
"b": 5.9533610343933105,
"c": 5.9533610343933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V3Ru | hard_negative | false | null | 0 | 0 | -0.316692 | true | [
"metallic"
] | null |
mp-865385 | [
"V",
"Re"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
75,
75,
75,
75
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
... | {
"a": 6.002897262573242,
"b": 6.002897262573242,
"c": 6.002897262573242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V3Re | hard_negative | false | null | 0 | 0 | -0.308773 | true | [
"metallic"
] | null |
mp-865858 | [
"Au",
"Pa"
] | [
91,
91,
91,
91,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 6.895811080932617,
"b": 6.895811080932617,
"c": 6.895811080932617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaAu3 | hard_negative | false | null | 0 | 0.040539 | -0.427649 | true | [
"metallic"
] | null |
mp-865875 | [
"Li",
"Ag"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
47,
47,
47,
47
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.... | {
"a": 6.403900146484375,
"b": 6.403900146484375,
"c": 6.403900146484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Ag | hard_negative | true | 12 | 0 | 0 | -0.122345 | true | [
"li",
"metallic"
] | null |
mp-865899 | [
"Ti",
"Os"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
76,
76,
76,
76
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
... | {
"a": 6.317937850952148,
"b": 6.317937850952148,
"c": 6.317937850952148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3Os | hard_negative | false | null | 0 | 0 | -0.4405 | true | [
"metallic"
] | null |
mp-865907 | [
"Li",
"Zn"
] | [
3,
3,
3,
3,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 6.022222518920898,
"b": 6.022222518920898,
"c": 6.022222518920898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiZn3 | hard_negative | true | 4 | 0 | 0 | -0.164605 | true | [
"li",
"metallic"
] | null |
mp-866121 | [
"V",
"Os"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
76,
76,
76,
76
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.... | {
"a": 5.97122859954834,
"b": 5.97122859954834,
"c": 5.97122859954834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V3Os | hard_negative | false | null | 0 | 0 | -0.418879 | true | [
"metallic"
] | null |
mp-866134 | [
"V",
"Fe"
] | [
23,
23,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
... | {
"a": 5.785005569458008,
"b": 5.785005569458008,
"c": 5.785005569458008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VFe3 | hard_negative | false | null | 0 | 0 | -0.128307 | true | [
"metallic"
] | null |
mp-866172 | [
"Mg",
"Ho"
] | [
67,
67,
67,
67,
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
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
... | {
"a": 7.261518955230713,
"b": 7.261518955230713,
"c": 7.261518955230713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoMg3 | hard_negative | false | null | 0 | 0 | -0.038684 | true | [
"metallic"
] | null |
mp-867158 | [
"Cd",
"Sm"
] | [
62,
62,
62,
62,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 7.200046539306641,
"b": 7.200046539306641,
"c": 7.200046539306641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmCd3 | hard_negative | false | null | 0 | 0.001982 | -0.266571 | true | [
"metallic"
] | null |
mp-867226 | [
"Li",
"In"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49
] | 16 | 2 | [
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[
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[
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0.... | {
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"c": 6.58693790435791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3In | hard_negative | true | 12 | 0 | 0.005151 | -0.299055 | true | [
"li",
"metallic"
] | null |
mp-867227 | [
"Li",
"Pt"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
78,
78,
78,
78
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[
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[
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[
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0.... | {
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"c": 6.014812469482422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Pt | hard_negative | true | 12 | 0 | 0.024065 | -0.433076 | true | [
"li",
"metallic"
] | null |
mp-867262 | [
"Sc",
"Tc"
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21,
21,
21,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43
] | 16 | 2 | [
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[
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[
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"c": 6.247971057891846,
"alpha": 90,
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"gamma": 90
} | 225 | ScTc3 | hard_negative | false | null | 0 | 0.115369 | -0.113407 | true | [
"metallic"
] | null |
mp-867342 | [
"Li",
"Ge"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32
] | 16 | 2 | [
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[
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[
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[
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"c": 6.162630081176758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Ge | hard_negative | true | 12 | 0 | 0.008542 | -0.327367 | true | [
"li",
"metallic"
] | null |
mp-867343 | [
"Li",
"Cd"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
48,
48,
48,
48
] | 16 | 2 | [
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[
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"c": 6.612387657165527,
"alpha": 90,
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"gamma": 90
} | 225 | Li3Cd | hard_negative | true | 12 | 0 | 0.006007 | -0.175376 | true | [
"li",
"metallic"
] | null |
mp-867857 | [
"H",
"Sm"
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62,
62,
62,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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[
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[
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"c": 5.317740440368652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmH3 | hard_negative | false | null | 0 | 0.060532 | -0.627338 | true | [
"metallic"
] | null |
mp-8772 | [
"B",
"Sc"
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52 | 2 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 225 | ScB12 | hard_negative | false | null | 0 | 0 | -0.219516 | true | [
"metallic"
] | null |
mp-883 | [
"N",
"Ho"
] | [
67,
67,
67,
67,
7,
7,
7,
7
] | 8 | 2 | [
[
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0
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[
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[
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] | {
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"c": 4.855206489562988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoN | hard_negative | false | null | 0.0875 | 0 | -2.059664 | false | null | null |
mp-8860 | [
"Na",
"As"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33
] | 16 | 2 | [
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0,
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[
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0.2... | {
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"c": 7.075202465057373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na3As | general_inorganic | false | null | 0.1167 | 0.042532 | -0.510441 | false | null | null |
mp-910 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
6,
6,
6,
6
] | 8 | 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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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NbC | hard_negative | false | null | 0 | 0.029839 | -0.535805 | true | [
"metallic"
] | null |
mp-919 | [
"Te",
"Ho"
] | [
67,
67,
67,
67,
52,
52,
52,
52
] | 8 | 2 | [
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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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[
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0,
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | HoTe | hard_negative | false | null | 0 | 0 | -1.451688 | true | [
"metallic"
] | null |
mp-925 | [
"N",
"V"
] | [
23,
23,
23,
23,
7,
7,
7,
7
] | 8 | 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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[
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0.5
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[
0,
0,
0.5
],
[
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0
]
] | {
"a": 4.124929904937744,
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"c": 4.124929904937744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VN | hard_negative | false | null | 0 | 0.190105 | -1.162423 | true | [
"metallic"
] | null |
mp-926 | [
"P",
"Pu"
] | [
94,
94,
94,
94,
15,
15,
15,
15
] | 8 | 2 | [
[
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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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[
0,
0,
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[
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]
] | {
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"c": 5.703384876251221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuP | hard_negative | false | null | 0 | 0 | -1.541023 | true | [
"metallic"
] | null |
mp-930 | [
"P",
"Zr"
] | [
40,
40,
40,
40,
15,
15,
15,
15
] | 8 | 2 | [
[
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0.5,
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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0,
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[
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] | {
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"c": 5.291733264923096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrP | hard_negative | false | null | 0 | 0.042367 | -1.330651 | true | [
"metallic"
] | null |
mp-931 | [
"P",
"Th"
] | [
90,
90,
90,
90,
15,
15,
15,
15
] | 8 | 2 | [
[
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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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] | {
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"c": 5.867430686950684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThP | hard_negative | false | null | 0 | 0 | -1.731014 | true | [
"metallic"
] | null |
mp-933 | [
"As",
"Y"
] | [
39,
39,
39,
39,
33,
33,
33,
33
] | 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": 5.825876235961914,
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"c": 5.825876235961914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YAs | hard_negative | false | null | 0 | 0 | -1.818117 | true | [
"metallic"
] | null |
mp-940 | [
"N",
"Gd"
] | [
64,
64,
64,
64,
7,
7,
7,
7
] | 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,
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[
0.5,
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[
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] | {
"a": 4.976906776428223,
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"c": 4.976906776428223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdN | hard_negative | false | null | 0 | 0 | -1.815182 | true | [
"metallic"
] | null |
mp-948 | [
"Zn",
"Te"
] | [
30,
30,
30,
30,
52,
52,
52,
52
] | 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,
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[
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] | {
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"c": 5.770512104034424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnTe | hard_negative | false | null | 0 | 0.288552 | -0.395611 | true | [
"metallic"
] | null |
mp-957 | [
"Se",
"Hg"
] | [
80,
80,
80,
80,
34,
34,
34,
34
] | 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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0.5
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[
0,
0,
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[
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0
]
] | {
"a": 5.8092241287231445,
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"c": 5.8092241287231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HgSe | hard_negative | false | null | 0 | 0.151437 | -0.085484 | true | [
"metallic"
] | null |
mp-971 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8
] | 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": 6.375977039337158,
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"c": 6.375977039337158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2O | general_inorganic | false | null | 1.7072 | 0 | -1.233878 | false | [
"oxide"
] | null |
mp-971701 | [
"Zn",
"As"
] | [
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30,
30,
30,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
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0
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[
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[
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[
... | {
"a": 6.689608097076416,
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"c": 6.689608097076416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnAs3 | hard_negative | false | null | 0 | 0.477296 | 0.365553 | true | [
"metallic"
] | null |
mp-971744 | [
"Co",
"Zn"
] | [
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30,
30,
30,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16 | 2 | [
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[
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],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 5.689258098602295,
"b": 5.689258098602295,
"c": 5.689258098602295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnCo3 | hard_negative | false | null | 0 | 0.075706 | 0.059096 | true | [
"metallic"
] | null |
mp-971750 | [
"Ir",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
77,
77,
77,
77
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.264502048492432,
"b": 7.264502048492432,
"c": 7.264502048492432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl3Ir | hard_negative | false | null | 0 | 0.522892 | 0.522892 | true | [
"metallic"
] | null |
mp-971752 | [
"Cr",
"Zn"
] | [
30,
30,
30,
30,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 5.935088157653809,
"b": 5.935088157653809,
"c": 5.935088157653809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnCr3 | hard_negative | false | null | 0 | 0.233136 | 0.233136 | true | [
"metallic"
] | null |
mp-971757 | [
"Zn",
"Hg"
] | [
30,
30,
30,
30,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
],
[
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0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.4170122146606445,
"b": 7.4170122146606445,
"c": 7.4170122146606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnHg3 | hard_negative | false | null | 0 | 0.121756 | 0.121756 | true | [
"metallic"
] | null |
mp-971763 | [
"Zn",
"Sb"
] | [
30,
30,
30,
30,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 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
],
[
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0.75,
0.25
],
[
0.25,
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0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.25,
... | {
"a": 7.341744422912598,
"b": 7.341744422912598,
"c": 7.341744422912598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZnSb3 | hard_negative | false | null | 0 | 0.433475 | 0.402751 | true | [
"metallic"
] | null |
mp-971826 | [
"H",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
1,
1,
1,
1
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.474949836730957,
"b": 7.474949836730957,
"c": 7.474949836730957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl3H | hard_negative | false | null | 0 | 0.408598 | 0.408598 | true | [
"metallic"
] | null |
mp-971944 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
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,
0.5
],
[
0.25,
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0.25
],
[
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0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
... | {
"a": 7.6885504722595215,
"b": 7.6885504722595215,
"c": 7.6885504722595215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrMg3 | hard_negative | false | null | 0 | 0.076867 | -0.000067 | true | [
"metallic"
] | null |
mp-972 | [
"Mn",
"Se"
] | [
25,
25,
25,
25,
34,
34,
34,
34
] | 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": 5.468583106994629,
"b": 5.468583106994629,
"c": 5.468583106994629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnSe | hard_negative | false | null | 0 | 0.022097 | -0.927805 | true | [
"metallic"
] | null |
mp-972048 | [
"Zn",
"Mo"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
42,
42,
42,
42
] | 28 | 2 | [
[
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0.25,
0
],
[
0.25,
0,
0.25
],
[
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0.25,
0.5
],
[
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0,
0.75
],
[
0,
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0.25
],
[
0,
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],
[
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0.5
],
[
0.25,
0.5,
0.75
],
[
0.25,
0.75,
0
... | {
"a": 7.627435207366943,
"b": 7.627435207366943,
"c": 7.627435207366943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Zn6Mo | hard_negative | false | null | 0 | 0 | -0.03451 | true | [
"metallic"
] | null |
mp-972071 | [
"V",
"Mo"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
42,
42,
42,
42
] | 16 | 2 | [
[
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0.75,
0.25
],
[
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0.75,
0.25
],
[
0,
0.5,
0
],
[
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0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.... | {
"a": 6.0481743812561035,
"b": 6.0481743812561035,
"c": 6.0481743812561035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V3Mo | hard_negative | false | null | 0 | 0 | -0.058626 | true | [
"metallic"
] | null |
mp-972082 | [
"Si",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
14,
14,
14,
14
] | 16 | 2 | [
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
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0.25
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[
0.25,
0.25,
0.25
],
[
0,
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0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
... | {
"a": 7.604795932769775,
"b": 7.604795932769775,
"c": 7.604795932769775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl3Si | hard_negative | false | null | 0 | 0.361465 | 0.361465 | true | [
"metallic"
] | null |
mp-972237 | [
"H",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
1,
1,
1,
1
] | 16 | 2 | [
[
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0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
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0.25,
0.25
],
[
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0.75,
0.25
],
[
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0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 5.91156005859375,
"b": 5.91156005859375,
"c": 5.91156005859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tc3H | hard_negative | false | null | 0 | 0.669642 | 0.624494 | true | [
"metallic"
] | null |
mp-972456 | [
"V",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
23,
23,
23,
23
] | 16 | 2 | [
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0.75,
0.75
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[
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],
[
0.5,
0,
0
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[
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0.25
],
[
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0.25
],
[
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0.5
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.723293781280518,
"b": 7.723293781280518,
"c": 7.723293781280518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sm3V | hard_negative | false | null | 0 | 0.36658 | 0.36658 | true | [
"metallic"
] | null |
mp-972514 | [
"Sm",
"Ta"
] | [
62,
62,
62,
62,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
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0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.912377834320068,
"b": 6.912377834320068,
"c": 6.912377834320068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmTa3 | hard_negative | false | null | 0 | 0.480529 | 0.480529 | true | [
"metallic"
] | null |
mp-972741 | [
"Si",
"P"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
15,
15,
15,
15
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.147265911102295,
"b": 6.147265911102295,
"c": 6.147265911102295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si3P | hard_negative | false | null | 0 | 0.663549 | 0.578568 | true | [
"metallic"
] | null |
mp-972751 | [
"Si",
"Ge"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
32,
32,
32,
32
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
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0.25
],
[
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],
[
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0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.334325790405273,
"b": 6.334325790405273,
"c": 6.334325790405273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si3Ge | hard_negative | false | null | 0 | 0.580803 | 0.580803 | true | [
"metallic"
] | null |
mp-972752 | [
"Si",
"As"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
33,
33,
33,
33
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
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0.25
],
[
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],
[
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0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.377476215362549,
"b": 6.377476215362549,
"c": 6.377476215362549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si3As | hard_negative | false | null | 0 | 0.601617 | 0.541774 | true | [
"metallic"
] | null |
mp-972767 | [
"F",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
9,
9,
9,
9
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
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],
[
0.5,
0,
0
],
[
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],
[
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],
[
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],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.... | {
"a": 5.980363845825195,
"b": 5.980363845825195,
"c": 5.980363845825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Si3F | hard_negative | false | null | 0 | 0.786198 | -0.247231 | true | [
"halide",
"metallic"
] | null |
mp-972837 | [
"Si",
"Bi"
] | [
14,
14,
14,
14,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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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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[
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],
[
0.25,
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],
[
... | {
"a": 7.647240161895752,
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"c": 7.647240161895752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SiBi3 | hard_negative | false | null | 0 | 0.451672 | 0.451672 | true | [
"metallic"
] | null |
mp-972965 | [
"F",
"Gd"
] | [
64,
64,
64,
64,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 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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],
[
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0
],
[
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],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 5.598269939422607,
"b": 5.598269939422607,
"c": 5.598269939422607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdF3 | general_inorganic | false | null | 2.8622 | 0 | -4.156635 | false | [
"halide"
] | null |
mp-973053 | [
"H",
"Sc"
] | [
21,
21,
21,
21,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 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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],
[
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],
[
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],
[
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],
[
... | {
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"c": 4.760805130004883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScH3 | hard_negative | false | null | 0 | 0.075064 | -0.478507 | true | [
"metallic"
] | null |
mp-973100 | [
"Sc",
"Cu"
] | [
21,
21,
21,
21,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
... | {
"a": 6.066944599151611,
"b": 6.066944599151611,
"c": 6.066944599151611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScCu3 | hard_negative | false | null | 0 | 0.049173 | -0.128139 | true | [
"metallic"
] | null |
mp-973143 | [
"Sc",
"Zn"
] | [
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
... | {
"a": 6.3127760887146,
"b": 6.3127760887146,
"c": 6.3127760887146,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScZn3 | hard_negative | false | null | 0 | 0.019244 | -0.29389 | true | [
"metallic"
] | null |
mp-973149 | [
"Al",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
... | {
"a": 5.716055870056152,
"b": 5.716055870056152,
"c": 5.716055870056152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn3Al | hard_negative | false | null | 0 | 0.068996 | -0.067147 | true | [
"metallic"
] | null |
mp-973203 | [
"Mo",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
42,
42,
42,
42
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.094895839691162,
"b": 7.094895839691162,
"c": 7.094895839691162,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sb3Mo | hard_negative | false | null | 0 | 0.570997 | 0.570997 | true | [
"metallic"
] | null |
mp-973265 | [
"K",
"Zr"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
40,
40,
40,
40
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.33516788482666,
"b": 9.33516788482666,
"c": 9.33516788482666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Zr | hard_negative | false | null | 0 | 0.978227 | 0.978227 | true | [
"metallic"
] | null |
mp-973278 | [
"K",
"Sr"
] | [
19,
19,
19,
19,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 9.790661811828613,
"b": 9.790661811828613,
"c": 9.790661811828613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KSr3 | hard_negative | false | null | 0 | 0.108587 | 0.108587 | true | [
"metallic"
] | null |
mp-973353 | [
"Sb",
"Pt"
] | [
51,
51,
51,
51,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.515275955200195,
"b": 6.515275955200195,
"c": 6.515275955200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SbPt3 | hard_negative | false | null | 0 | 0.171485 | -0.077054 | true | [
"metallic"
] | null |
mp-973402 | [
"Pd",
"Sb"
] | [
51,
51,
51,
51,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0... | {
"a": 6.38775634765625,
"b": 6.38775634765625,
"c": 6.38775634765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SbPd3 | hard_negative | false | null | 0 | 0.049276 | -0.369998 | true | [
"metallic"
] | null |
mp-973444 | [
"K",
"V"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
23,
23,
23,
23
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.217794418334961,
"b": 9.217794418334961,
"c": 9.217794418334961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3V | hard_negative | false | null | 0 | 0.882871 | 0.882871 | true | [
"metallic"
] | null |
mp-973446 | [
"K",
"W"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
74,
74,
74,
74
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.022600173950195,
"b": 9.022600173950195,
"c": 9.022600173950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3W | hard_negative | false | null | 0 | 1.501555 | 1.501555 | true | [
"metallic"
] | null |
mp-973528 | [
"Si",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
14,
14,
14,
14
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 8.543487548828125,
"b": 8.543487548828125,
"c": 8.543487548828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Si | hard_negative | false | null | 0 | 0.333437 | 0.264783 | true | [
"metallic"
] | null |
mp-973533 | [
"Fe",
"Ag"
] | [
26,
26,
26,
26,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.467318058013916,
"b": 6.467318058013916,
"c": 6.467318058013916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeAg3 | hard_negative | false | null | 0 | 0.354558 | 0.354558 | true | [
"metallic"
] | null |
mp-973535 | [
"K",
"Sc"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
21,
21,
21,
21
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.534257888793945,
"b": 9.534257888793945,
"c": 9.534257888793945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Sc | hard_negative | false | null | 0 | 0.614961 | 0.614961 | true | [
"metallic"
] | null |
mp-973557 | [
"Fe",
"Au"
] | [
26,
26,
26,
26,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0... | {
"a": 6.485846042633057,
"b": 6.485846042633057,
"c": 6.485846042633057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeAu3 | hard_negative | false | null | 0 | 0.153674 | 0.153674 | true | [
"metallic"
] | null |
mp-973614 | [
"K",
"Sn"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 8.881919860839844,
"b": 8.881919860839844,
"c": 8.881919860839844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Sn | hard_negative | false | null | 0 | 0.115776 | -0.024723 | true | [
"metallic"
] | null |
mp-973622 | [
"K",
"Sr"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
38,
38,
38,
38
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 10.331711769104004,
"b": 10.331711769104004,
"c": 10.331711769104004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Sr | hard_negative | false | null | 0 | 0.117408 | 0.117408 | true | [
"metallic"
] | null |
mp-973623 | [
"Ge",
"Bi"
] | [
32,
32,
32,
32,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.733642101287842,
"b": 7.733642101287842,
"c": 7.733642101287842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GeBi3 | hard_negative | false | null | 0 | 0.230172 | 0.230172 | true | [
"metallic"
] | null |
mp-973778 | [
"F",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
9,
9,
9,
9
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.024596214294434,
"b": 7.024596214294434,
"c": 7.024596214294434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Hg3F | hard_negative | false | null | 0 | 0.162329 | -0.494705 | true | [
"halide",
"metallic"
] | null |
mp-973786 | [
"H",
"Pb"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
82,
82,
82,
82
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.... | {
"a": 5.47460412979126,
"b": 5.47460412979126,
"c": 5.47460412979126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | H3Pb | hard_negative | false | null | 0 | 0.778114 | 0.778114 | true | [
"metallic"
] | null |
mp-973824 | [
"Li",
"Hg"
] | [
3,
3,
3,
3,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 7.0559000968933105,
"b": 7.0559000968933105,
"c": 7.0559000968933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiHg3 | hard_negative | true | 4 | 0 | 0.025751 | -0.175062 | true | [
"li",
"metallic"
] | null |
mp-973853 | [
"Tc",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
43,
43,
43,
43
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.061800003051758,
"b": 7.061800003051758,
"c": 7.061800003051758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pa3Tc | hard_negative | false | null | 0 | 0.123534 | 0.123534 | true | [
"metallic"
] | null |
mp-973895 | [
"H",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1,
1,
1,
1
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 5.344989776611328,
"b": 5.344989776611328,
"c": 5.344989776611328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ni3H | hard_negative | false | null | 0 | 0.54017 | 0.534607 | true | [
"metallic"
] | null |
mp-973940 | [
"Li",
"Cd"
] | [
3,
3,
3,
3,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 6.793421745300293,
"b": 6.793421745300293,
"c": 6.793421745300293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiCd3 | hard_negative | true | 4 | 0 | 0.015826 | -0.176873 | true | [
"li",
"metallic"
] | null |
mp-973969 | [
"Ho",
"Ta"
] | [
67,
67,
67,
67,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.866856098175049,
"b": 6.866856098175049,
"c": 6.866856098175049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoTa3 | hard_negative | false | null | 0 | 0.379599 | 0.379599 | true | [
"metallic"
] | null |
mp-974058 | [
"Li",
"Cu"
] | [
3,
3,
3,
3,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 5.708553791046143,
"b": 5.708553791046143,
"c": 5.708553791046143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiCu3 | hard_negative | true | 4 | 0 | 0.025561 | 0.014287 | true | [
"li",
"metallic"
] | null |
mp-974270 | [
"Na",
"Al"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
13,
13,
13,
13
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.666007995605469,
"b": 7.666007995605469,
"c": 7.666007995605469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na3Al | hard_negative | false | null | 0 | 0.180173 | 0.180173 | true | [
"metallic"
] | null |
mp-974309 | [
"Ga",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
31,
31,
31,
31
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.... | {
"a": 7.331282615661621,
"b": 7.331282615661621,
"c": 7.331282615661621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In3Ga | hard_negative | false | null | 0 | 0.073827 | 0.073827 | true | [
"metallic"
] | null |
mp-974310 | [
"Ge",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
32,
32,
32,
32
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.418136119842529,
"b": 7.418136119842529,
"c": 7.418136119842529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In3Ge | hard_negative | false | null | 0 | 0.129681 | 0.129681 | true | [
"metallic"
] | null |
mp-974415 | [
"Re",
"Pb"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
82,
82,
82,
82
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.470746040344238,
"b": 6.470746040344238,
"c": 6.470746040344238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Re3Pb | hard_negative | false | null | 0 | 0.992136 | 0.992136 | true | [
"metallic"
] | null |
mp-974417 | [
"Sb",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
51,
51,
51,
51
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.393104076385498,
"b": 6.393104076385498,
"c": 6.393104076385498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Re3Sb | hard_negative | false | null | 0 | 0.584529 | 0.584529 | true | [
"metallic"
] | null |
mp-974452 | [
"C",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
6,
6,
6,
6
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.022389888763428,
"b": 6.022389888763428,
"c": 6.022389888763428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Re3C | hard_negative | false | null | 0 | 1.400253 | 1.360245 | true | [
"metallic"
] | null |
mp-974458 | [
"F",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
9,
9,
9,
9
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.... | {
"a": 6.107493877410889,
"b": 6.107493877410889,
"c": 6.107493877410889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Re3F | hard_negative | false | null | 0 | 0.992755 | 0.357944 | true | [
"halide",
"metallic"
] | null |
mp-974545 | [
"Sn",
"Re"
] | [
75,
75,
75,
75,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.036238193511963,
"b": 7.036238193511963,
"c": 7.036238193511963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ReSn3 | hard_negative | false | null | 0 | 0.742534 | 0.742534 | true | [
"metallic"
] | null |
mp-974565 | [
"P",
"Re"
] | [
75,
75,
75,
75,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.012998104095459,
"b": 6.012998104095459,
"c": 6.012998104095459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ReP3 | hard_negative | false | null | 0 | 0.825769 | 0.411842 | true | [
"metallic"
] | null |
mp-974611 | [
"Re",
"Pb"
] | [
75,
75,
75,
75,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.361112117767334,
"b": 7.361112117767334,
"c": 7.361112117767334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RePb3 | hard_negative | false | null | 0 | 1.026835 | 1.026835 | true | [
"metallic"
] | null |
mp-974641 | [
"K",
"Tl"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
81,
81,
81,
81
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.350091934204102,
"b": 9.350091934204102,
"c": 9.350091934204102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Tl | hard_negative | false | null | 0 | 0.08291 | 0.02972 | true | [
"metallic"
] | null |
mp-974732 | [
"Rb",
"Y"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
39,
39,
39,
39
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 10.217083930969238,
"b": 10.217083930969238,
"c": 10.217083930969238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb3Y | hard_negative | false | null | 0 | 0.642307 | 0.642307 | true | [
"metallic"
] | null |
mp-974739 | [
"Rb",
"Tl"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
81,
81,
81,
81
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.824636459350586,
"b": 9.824636459350586,
"c": 9.824636459350586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb3Tl | hard_negative | false | null | 0 | 0.1192 | 0.067161 | true | [
"metallic"
] | null |
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