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-726074 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 72 | 2 | [
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0... | {
"a": 10.671035766601562,
"b": 10.671035766601562,
"c": 10.671035766601562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ta2O7 | hard_negative | false | null | 0 | 0.499252 | -2.10363 | true | [
"oxide",
"metallic"
] | null |
mp-726085 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 2 | [
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0... | {
"a": 10.453980445861816,
"b": 10.453980445861816,
"c": 10.453980445861816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SbO3 | hard_negative | false | null | 0 | 0.198004 | -1.331525 | true | [
"oxide",
"metallic"
] | null |
mp-727406 | [
"Cl",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
17,
17,
17,
17,
17,
... | 192 | 2 | [
[
0,
0,
0.10884000360965729
],
[
0.5,
0,
0.3911600112915039
],
[
0.5,
0.10884000360965729,
0.5
],
[
0.5,
0.8911600112915039,
0.5
],
[
0.6088399887084961,
0,
0.5
],
[
0.3911600112915039,
0,
0.5
],
[
0.25,
0.25,
... | {
"a": 20.09710121154785,
"b": 20.09710121154785,
"c": 20.09710121154785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TaCl3 | hard_negative | false | null | 0 | 0.123495 | -1.637576 | true | [
"halide",
"metallic"
] | null |
mp-745 | [
"Mg",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
... | {
"a": 8.553017616271973,
"b": 8.553017616271973,
"c": 8.553017616271973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ThMg2 | hard_negative | false | null | 0 | 0.027713 | 0.027713 | true | [
"metallic"
] | null |
mp-747 | [
"Ba",
"Pt"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
... | {
"a": 8.029790878295898,
"b": 8.029790878295898,
"c": 8.029790878295898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | BaPt2 | hard_negative | false | null | 0 | 0 | -0.726165 | true | [
"metallic"
] | null |
mp-754381 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 2 | [
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.75,
0.25,
0.75
],
[
0.375,
0.125,
0.875
],
[
0.5,
0.5,
0
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.125,
0.625
],
... | {
"a": 9.142836570739746,
"b": 9.142836570739746,
"c": 9.142836570739746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Zr3N4 | general_inorganic | false | null | 0.5629 | 0.04256 | -1.809823 | false | null | null |
mp-755988 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 2 | [
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.75,
0.25,
0.75
],
[
0.375,
0.125,
0.875
],
[
0.5,
0.5,
0
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.125,
0.625
],
... | {
"a": 9.016988754272461,
"b": 9.016988754272461,
"c": 9.016988754272461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Hf3N4 | general_inorganic | false | null | 0.9216 | 0.018691 | -1.955256 | false | null | null |
mp-756 | [
"Al",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
... | {
"a": 7.850955486297607,
"b": 7.850955486297607,
"c": 7.850955486297607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbAl2 | hard_negative | false | null | 0 | 0 | -0.590718 | true | [
"metallic"
] | null |
mp-803 | [
"Al",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
... | {
"a": 7.825701713562012,
"b": 7.825701713562012,
"c": 7.825701713562012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | DyAl2 | hard_negative | false | null | 0 | 0 | -0.58687 | true | [
"metallic"
] | null |
mp-813 | [
"Al",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
... | {
"a": 7.555305480957031,
"b": 7.555305480957031,
"c": 7.555305480957031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ScAl2 | hard_negative | false | null | 0 | 0 | -0.530798 | true | [
"metallic"
] | null |
mp-819 | [
"Cr",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.125,
0.125
... | {
"a": 7.0491557121276855,
"b": 7.0491557121276855,
"c": 7.0491557121276855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HfCr2 | hard_negative | false | null | 0 | 0.084681 | 0.084681 | true | [
"metallic"
] | null |
mp-833 | [
"Ca",
"Pd"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24 | 2 | [
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 7.67927885055542,
"b": 7.67927885055542,
"c": 7.67927885055542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CaPd2 | hard_negative | false | null | 0 | 0 | -0.714624 | true | [
"metallic"
] | null |
mp-8352 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.875,
0.875,
0.125
... | {
"a": 7.398732662200928,
"b": 7.398732662200928,
"c": 7.398732662200928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SiO2 | general_inorganic | false | null | 5.3649 | 0.020551 | -3.25228 | false | [
"oxide",
"silicate"
] | null |
mp-840 | [
"Rh",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.125,
0.875
... | {
"a": 7.563881874084473,
"b": 7.563881874084473,
"c": 7.563881874084473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | SmRh2 | hard_negative | false | null | 0 | 0 | -0.690796 | true | [
"metallic"
] | null |
mp-842 | [
"Ca",
"Pt"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.625,
0.875,
0.875
... | {
"a": 7.660968780517578,
"b": 7.660968780517578,
"c": 7.660968780517578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CaPt2 | hard_negative | false | null | 0 | 0 | -1.026137 | true | [
"metallic"
] | null |
mp-850 | [
"Sc",
"Ni"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.875,
0.125,
0.375
... | {
"a": 6.854191303253174,
"b": 6.854191303253174,
"c": 6.854191303253174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ScNi2 | hard_negative | false | null | 0 | 0 | -0.520922 | true | [
"metallic"
] | null |
mp-858 | [
"Al",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
... | {
"a": 7.751386642456055,
"b": 7.751386642456055,
"c": 7.751386642456055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TmAl2 | hard_negative | false | null | 0 | 0 | -0.570599 | true | [
"metallic"
] | null |
mp-863 | [
"Co",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
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0.75
],
[
0,
0,
0
],
[
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[
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0.5
],
[
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0.25
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[
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... | {
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"c": 7.1245012283325195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PuCo2 | hard_negative | false | null | 0 | 0 | -0.099707 | true | [
"metallic"
] | null |
mp-867501 | [
"Sc",
"Ni"
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21,
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21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
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21,
21,
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21,
21,
21,
21,
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21,
21,
21,
21,
21,
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21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
... | 96 | 2 | [
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0.125
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[
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[
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],
[
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[
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],
[
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0.75
],
[
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0.75
]... | {
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"b": 12.07896614074707,
"c": 12.07896614074707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Sc2Ni | hard_negative | false | null | 0 | 0 | -0.356487 | true | [
"metallic"
] | null |
mp-890 | [
"Nd",
"Ir"
] | [
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60,
60,
60,
60,
60,
60,
60,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
[
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0.75
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[
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0.5,
0.5
],
[
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0.25,
0.25
],
[
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0,
0
],
[
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],
[
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0.5,
0
],
[
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[
0.5,
0,
0.5
],
[
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... | {
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"c": 7.657767295837402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NdIr2 | hard_negative | false | null | 0 | 0 | -0.800696 | true | [
"metallic"
] | null |
mp-9027 | [
"S",
"Ti"
] | [
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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16,
16,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
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0.125
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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": 9.808479309082031,
"b": 9.808479309082031,
"c": 9.808479309082031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TiS2 | hard_negative | false | null | 0 | 0.020231 | -1.587283 | true | [
"sulfide",
"metallic"
] | null |
mp-903 | [
"Cr",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24 | 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
],
[
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0.25
],
[
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0.125
... | {
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"c": 7.1098127365112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrCr2 | hard_negative | false | null | 0 | 0.168987 | 0.168987 | true | [
"metallic"
] | null |
mp-912 | [
"La",
"Pt"
] | [
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57,
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
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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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[
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0,
0.5
],
[
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0.75
],
[
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0.125
... | {
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"c": 7.824012279510498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LaPt2 | hard_negative | false | null | 0 | 0.015556 | -1.179321 | true | [
"metallic"
] | null |
mp-916 | [
"Dy",
"Pt"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
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0.75
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[
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0
],
[
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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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0.75
],
[
0,
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0
],
[
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... | {
"a": 7.634177207946777,
"b": 7.634177207946777,
"c": 7.634177207946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | DyPt2 | hard_negative | false | null | 0 | 0.038332 | -1.21613 | true | [
"metallic"
] | null |
mp-921 | [
"Y",
"Rh"
] | [
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39,
39,
39,
39,
39,
39,
39,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
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0
],
[
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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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[
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0
],
[
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0.75
],
[
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... | {
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"c": 7.506982803344727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YRh2 | hard_negative | false | null | 0 | 0 | -0.717418 | true | [
"metallic"
] | null |
mp-928 | [
"Ho",
"Ir"
] | [
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67,
67,
67,
67,
67,
67,
67,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
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[
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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
],
[
0.5,
0.5,
0.5
],
[
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0.875
... | {
"a": 7.521086692810059,
"b": 7.521086692810059,
"c": 7.521086692810059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HoIr2 | hard_negative | false | null | 0 | 0 | -0.830711 | true | [
"metallic"
] | null |
mp-929 | [
"Co",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24 | 2 | [
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0
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[
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[
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0,
0.5
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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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0.25
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[
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0.125
... | {
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"c": 6.940972328186035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | ZrCo2 | hard_negative | false | null | 0 | 0.035919 | -0.22126 | true | [
"metallic"
] | null |
mp-943 | [
"S",
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] | [
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27,
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27,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 56 | 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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... | {
"a": 9.473017692565918,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Co3S4 | hard_negative | false | null | 0 | 0 | -0.512189 | true | [
"sulfide",
"metallic"
] | null |
mp-946 | [
"Pr",
"Ir"
] | [
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59,
59,
59,
59,
59,
59,
59,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 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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[
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[
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... | {
"a": 7.686008453369141,
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"c": 7.686008453369141,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrIr2 | hard_negative | false | null | 0 | 0 | -0.758889 | true | [
"metallic"
] | null |
mp-951 | [
"Rh",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
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[
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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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[
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[
0,
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0.5
],
[
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... | {
"a": 7.568927764892578,
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"c": 7.568927764892578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CeRh2 | hard_negative | false | null | 0 | 0 | -0.762573 | true | [
"metallic"
] | null |
mp-969 | [
"Al",
"Yb"
] | [
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70,
70,
70,
70,
70,
70,
70,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 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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[
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0.5
],
[
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... | {
"a": 7.729605197906494,
"b": 7.729605197906494,
"c": 7.729605197906494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YbAl2 | hard_negative | false | null | 0 | 0 | -0.567837 | true | [
"metallic"
] | null |
mp-978269 | [
"Mg",
"Zn"
] | [
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12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 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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[
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0
],
[
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... | {
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"c": 7.284099578857422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | MgZn2 | hard_negative | false | null | 0 | 0.007596 | -0.123035 | true | [
"metallic"
] | null |
mp-995 | [
"Eu",
"Ir"
] | [
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63,
63,
63,
63,
63,
63,
63,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24 | 2 | [
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[
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[
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[
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],
[
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... | {
"a": 7.634135723114014,
"b": 7.634135723114014,
"c": 7.634135723114014,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | EuIr2 | hard_negative | false | null | 0 | 0 | -0.592174 | true | [
"metallic"
] | null |
mp-1016078 | [
"N",
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24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
... | 144 | 2 | [
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[
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[
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0.5
],
[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | CrN2 | general_inorganic | false | null | 0.415 | 0.542762 | 0.043304 | false | null | null |
mp-1025168 | [
"F",
"Ru"
] | [
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44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 2 | [
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0
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[
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[
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[
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0
],
[
0,
0,
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[
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0,
... | {
"a": 6.273941993713379,
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"c": 6.273941993713379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | RuF6 | hard_negative | false | null | 0 | 0.036564 | -1.642984 | true | [
"halide",
"metallic"
] | null |
mp-1025250 | [
"F",
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] | [
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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0,
0
],
[
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0,
0
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[
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0
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[
0,
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0
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[
0,
0,
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[
0,
0,
... | {
"a": 6.29226016998291,
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"c": 6.29226016998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | RhF6 | general_inorganic | false | null | 0.8667 | 0.024496 | -1.35425 | false | [
"halide"
] | null |
mp-1025373 | [
"F",
"Tc"
] | [
43,
43,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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0,
0
],
[
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0
],
[
0,
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0
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[
0,
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0
],
[
0,
0,
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[
0,
0,
0.... | {
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"b": 6.281535625457764,
"c": 6.281535625457764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | TcF6 | hard_negative | false | null | 0 | 0.028922 | -2.090005 | true | [
"halide",
"metallic"
] | null |
mp-1025374 | [
"F",
"Re"
] | [
75,
75,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 2 | [
[
0,
0,
0
],
[
0.5,
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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[
0,
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[
0,
0,
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[
0,
0,
0.... | {
"a": 6.40836763381958,
"b": 6.40836763381958,
"c": 6.40836763381958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | ReF6 | hard_negative | false | null | 0 | 0 | -2.176494 | true | [
"halide",
"metallic"
] | null |
mp-1063581 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
16,
16
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
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[
0.5,
0,
0
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[
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[
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[
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0.5,
0.5
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
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"c": 3.634782075881958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | H3S | hard_negative | false | null | 0 | 0.822397 | 0.694331 | true | [
"sulfide",
"metallic"
] | null |
mp-1069288 | [
"Mn",
"Ga"
] | [
25,
25,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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0.75,
0.25
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[
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[
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[
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[
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0.75
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[
0.25,
0.75,
0.25
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[
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... | {
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"b": 5.543728828430176,
"c": 5.543728828430176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | MnGa4 | hard_negative | false | null | 0 | 0 | -0.1404 | true | [
"metallic"
] | null |
mp-1070544 | [
"Cr",
"Ga"
] | [
24,
24,
31,
31,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
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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0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
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... | {
"a": 5.598082542419434,
"b": 5.598082542419434,
"c": 5.598082542419434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | CrGa4 | hard_negative | false | null | 0 | 0 | -0.104998 | true | [
"metallic"
] | null |
mp-1080603 | [
"Fe",
"Co"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27
] | 16 | 2 | [
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0
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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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[
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[
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[
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[
... | {
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"c": 5.686182975769043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Fe7Co | hard_negative | false | null | 0 | 0.000538 | -0.020268 | true | [
"metallic"
] | null |
mp-1084832 | [
"Fe",
"Co"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27
] | 16 | 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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[
0.75,
0.25,
0.75
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[
0.25,
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... | {
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"c": 5.541816234588623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Fe5Co3 | hard_negative | false | null | 0 | 0.051083 | -0.001901 | true | [
"metallic"
] | null |
mp-1094137 | [
"Cl",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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28,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 62 | 2 | [
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[
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[
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[
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[
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]... | {
"a": 9.89650821685791,
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"c": 9.89650821685791,
"alpha": 90,
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"gamma": 90
} | 229 | Ni15Cl16 | hard_negative | false | null | 0 | 0.477097 | -0.284322 | true | [
"halide",
"metallic"
] | null |
mp-1106289 | [
"Ga",
"Pd"
] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31,
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31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 40 | 2 | [
[
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0,
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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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[
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[
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[
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],
[
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0.336303681... | {
"a": 8.78857421875,
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"c": 8.78857421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Ga7Pd3 | hard_negative | false | null | 0 | 0 | -0.410706 | true | [
"metallic"
] | null |
mp-1147730 | [
"H",
"Pt"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78,
78,
78,
78,
78
] | 30 | 2 | [
[
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[
0,
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0
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[
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[
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[
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0
],
[
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0,
0
],
[
0,
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],
[
... | {
"a": 6.706302165985107,
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"c": 6.706302165985107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | H4Pt | hard_negative | false | null | 0 | 0.340341 | 0.340341 | true | [
"metallic"
] | null |
mp-1188512 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 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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],
[
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0.... | {
"a": 8.798444747924805,
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"c": 8.798444747924805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Ga7Pt3 | hard_negative | false | null | 0 | 0 | -0.538096 | true | [
"metallic"
] | null |
mp-1190933 | [
"Li",
"Hf"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
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3,
3,
3,
3,
3,
3,
3,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72
] | 44 | 2 | [
[
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0.25,
0.75
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[
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[
0.75,
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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,
0.6926509737968445... | {
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"b": 10.602685928344727,
"c": 10.602685928344727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Li8Hf3 | hard_negative | true | 32 | 0 | 1.049582 | 1.049582 | true | [
"li",
"metallic"
] | null |
mp-1191061 | [
"Br",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
35,
35,
35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 42 | 2 | [
[
0,
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[
0,
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0
],
[
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[
0,
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[
0,
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0
],
[
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0,
0
],
[
0.5,
0.5,
0.26434800028... | {
"a": 11.54272174835205,
"b": 11.54272174835205,
"c": 11.54272174835205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Th2Br5 | hard_negative | false | null | 0 | 0.071763 | -1.866814 | true | [
"halide",
"metallic"
] | null |
mp-1208559 | [
"H",
"Ta"
] | [
73,
73,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
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[
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[
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[
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[
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0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
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... | {
"a": 4.323945999145508,
"b": 4.323945999145508,
"c": 4.323945999145508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | TaH4 | hard_negative | false | null | 0 | 0.333142 | 0.273252 | true | [
"metallic"
] | null |
mp-1209856 | [
"H",
"Nb"
] | [
41,
41,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
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[
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[
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[
0.75,
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],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
... | {
"a": 4.364215850830078,
"b": 4.364215850830078,
"c": 4.364215850830078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | NbH4 | hard_negative | false | null | 0 | 0.447951 | 0.301287 | true | [
"metallic"
] | null |
mp-1210663 | [
"Mg",
"Ir"
] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
[
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0,
0.5
],
[
0.25,
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0
],
[
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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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0.1553564965724945
],
[
0.3446435034275055,
0.... | {
"a": 9.269158363342285,
"b": 9.269158363342285,
"c": 9.269158363342285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Mg7Ir3 | hard_negative | false | null | 0 | 0.115095 | -0.214262 | true | [
"metallic"
] | null |
mp-1212307 | [
"Ni",
"In"
] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 40 | 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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],
[
0.8393919467926025,
0.... | {
"a": 9.194483757019043,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | In7Ni3 | hard_negative | false | null | 0 | 0 | -0.167046 | true | [
"metallic"
] | null |
mp-12766 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 54 | 2 | [
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0
],
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],
[
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],
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],
[
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],
[
0.8436939716339... | {
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"b": 10.197321891784668,
"c": 10.197321891784668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Mg13Al14 | hard_negative | false | null | 0 | 0.088986 | 0.078594 | true | [
"metallic"
] | null |
mp-1521 | [
"Mo",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 40 | 2 | [
[
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0.5,
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[
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0
],
[
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0.5
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[
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0
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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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"c": 9.620816230773926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Sb7Mo3 | hard_negative | false | null | 0 | 0.002706 | 0.002706 | true | [
"metallic"
] | null |
mp-16852 | [
"Ni",
"Ga"
] | [
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31,
31,
31,
31,
31,
31,
31,
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31,
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31,
31,
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31,
31,
31,
31,
31,
31,
31,
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31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 40 | 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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0.3... | {
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"c": 8.363088607788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Ga7Ni3 | hard_negative | false | null | 0 | 0.017289 | -0.300551 | true | [
"metallic"
] | null |
mp-22040 | [
"Sn",
"Ir"
] | [
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
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50,
50,
50,
50,
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50,
50,
50,
50,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
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[
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],
[
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0.16484598815441132... | {
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"c": 9.43690299987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Sn7Ir3 | hard_negative | false | null | 0 | 0.018834 | -0.260887 | true | [
"metallic"
] | null |
mp-22075 | [
"In",
"Pt"
] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 40 | 2 | [
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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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"c": 9.517024040222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | In7Pt3 | hard_negative | false | null | 0 | 0.015418 | -0.52865 | true | [
"metallic"
] | null |
mp-22344 | [
"Ru",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
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50,
50,
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50,
50,
50,
50,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 40 | 2 | [
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[
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[
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[
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0.... | {
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"c": 9.405783653259277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Sn7Ru3 | hard_negative | false | null | 0 | 0 | -0.165497 | true | [
"metallic"
] | null |
mp-2473 | [
"As",
"Re"
] | [
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75,
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75,
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75,
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33,
33,
33,
33,
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 40 | 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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"c": 8.80022144317627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Re3As7 | hard_negative | false | null | 0 | 0 | -0.085177 | true | [
"metallic"
] | null |
mp-2729 | [
"Sn",
"Os"
] | [
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
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50,
50,
50,
50,
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50,
50,
50,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 40 | 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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[
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... | {
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"b": 9.43818187713623,
"c": 9.43818187713623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Sn7Os3 | hard_negative | false | null | 0 | 0.033511 | 0.033511 | true | [
"metallic"
] | null |
mp-28246 | [
"Ag",
"Te"
] | [
47,
47,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
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],
[
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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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"c": 6.107019424438477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | AgTe3 | hard_negative | false | null | 0 | 0.018577 | -0.017119 | true | [
"metallic"
] | null |
mp-29665 | [
"Sb",
"Au"
] | [
51,
51,
51,
51,
51,
51,
79,
79
] | 8 | 2 | [
[
0,
0.5,
0
],
[
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0,
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
],
[
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]
] | {
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"c": 5.928106307983398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Sb3Au | hard_negative | false | null | 0 | 0.103719 | 0.051988 | true | [
"metallic"
] | null |
mp-466 | [
"F",
"Nb"
] | [
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 42 | 2 | [
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[
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[
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],
[
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0... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Nb2F5 | general_inorganic | false | null | 0.1513 | 0 | -2.895895 | false | [
"halide"
] | null |
mp-505780 | [
"Ge",
"Ir"
] | [
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 40 | 2 | [
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[
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[
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[
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],
[
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0.8... | {
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"c": 8.708333969116211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | Ge7Ir3 | hard_negative | false | null | 0 | 0.005841 | -0.249659 | true | [
"metallic"
] | null |
mp-556068 | [
"O",
"Si"
] | [
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
... | 144 | 2 | [
[
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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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"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | SiO2 | general_inorganic | false | null | 6.3102 | 0.140535 | -3.132297 | false | [
"oxide",
"silicate"
] | null |
mp-558836 | [
"F",
"Mo"
] | [
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 2 | [
[
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0
],
[
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],
[
0,
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],
[
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],
[
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],
[
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0,
0
],
[
0,
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0
],
[
0,
0.28932... | {
"a": 6.334686279296875,
"b": 6.334686279296875,
"c": 6.334686279296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | MoF6 | general_inorganic | false | null | 4.2423 | 0.030417 | -2.605597 | false | [
"halide"
] | null |
mp-568655 | [
"Pd",
"In"
] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
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49,
49,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 40 | 2 | [
[
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],
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],
[
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],
[
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"c": 9.516799926757812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | In7Pd3 | hard_negative | false | null | 0 | 0 | -0.444379 | true | [
"metallic"
] | null |
mp-570334 | [
"Si",
"W"
] | [
14,
14,
74,
74,
74,
74,
74,
74
] | 8 | 2 | [
[
0,
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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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]
] | {
"a": 5.212349891662598,
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"c": 5.212349891662598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | SiW3 | hard_negative | false | null | 0 | 1.468778 | 1.356319 | true | [
"metallic"
] | null |
mp-570835 | [
"Ni",
"Hg"
] | [
28,
28,
80,
80,
80,
80,
80,
80,
80,
80
] | 10 | 2 | [
[
0,
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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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... | {
"a": 6.094242095947266,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | NiHg4 | hard_negative | false | null | 0 | 0.017053 | 0.017053 | true | [
"metallic"
] | null |
mp-571211 | [
"Si",
"V"
] | [
23,
23,
23,
23,
23,
23,
14,
14
] | 8 | 2 | [
[
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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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0.5
],
[
0,
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0
],
[
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]
] | {
"a": 4.921971797943115,
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"c": 4.921971797943115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 229 | V3Si | hard_negative | false | null | 0 | 1.118048 | 0.620735 | true | [
"metallic"
] | null |
mp-600005 | [
"O",
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] | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
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],
[
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],
[
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],
[
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0.6569393873214... | {
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"alpha": 90,
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"gamma": 90
} | 229 | SiO2 | general_inorganic | false | null | 5.4397 | 0.021162 | -3.251669 | false | [
"oxide",
"silicate"
] | null |
mp-600033 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
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} | 229 | SiO2 | general_inorganic | false | null | 5.6213 | 0.014102 | -3.258729 | false | [
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mp-601193 | [
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78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
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8
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} | 229 | Pt3O4 | hard_negative | false | null | 0 | 1.066958 | 0.240175 | true | [
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mp-621624 | [
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... | 54 | 2 | [
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} | 229 | Tl7Sb2 | hard_negative | false | null | 0 | 0 | -0.022726 | true | [
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mp-646824 | [
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} | 229 | Ca3Ag8 | hard_negative | false | null | 0 | 0.03676 | -0.211443 | true | [
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mp-705519 | [
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8... | 62 | 2 | [
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} | 229 | Ni15O16 | hard_negative | false | null | 0 | 0.038222 | -1.141174 | true | [
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mp-8560 | [
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} | 229 | SF6 | general_inorganic | false | null | 5.8139 | 0.008921 | -1.844462 | false | [
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mp-936 | [
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80,
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80,
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78,
78
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} | 229 | Hg4Pt | hard_negative | false | null | 0 | 0 | -0.123064 | true | [
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mp-1074532 | [
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} | 23 | Mg4Si3 | hard_negative | false | null | 0 | 0.160999 | 0.067914 | true | [
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mp-1080369 | [
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} | 230 | CeSe2 | general_inorganic | false | null | 0.9726 | 0.542261 | -1.396867 | false | null | null |
mp-1196624 | [
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} | 230 | Fe5Si3 | hard_negative | false | null | 0 | 0.210528 | -0.179496 | true | [
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mp-16515 | [
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} | 230 | Al4Ni3 | hard_negative | false | null | 0 | 0 | -0.657355 | true | [
"metallic"
] | null |
mp-30467 | [
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... | 120 | 2 | [
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[
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} | 230 | Bi4Rh | hard_negative | false | null | 0 | 0.01236 | -0.121334 | true | [
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] | null |
mp-30655 | [
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... | 112 | 2 | [
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0.... | {
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"alpha": 90,
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} | 230 | Ga4Ni3 | hard_negative | false | null | 0 | 0.009665 | -0.406936 | true | [
"metallic"
] | null |
mp-600028 | [
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... | 144 | 2 | [
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} | 230 | SiO2 | general_inorganic | false | null | 5.6883 | 0.022317 | -3.250515 | false | [
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mp-1014910 | [
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} | 24 | CrN2 | general_inorganic | false | null | 0.1566 | 0.519022 | 0.019564 | false | null | null |
mp-1098703 | [
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"alpha": 90,
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} | 24 | CeSe2 | general_inorganic | false | null | 0.83 | 0.535144 | -1.403985 | false | null | null |
mp-1356129 | [
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} | 24 | Fe2O3 | general_inorganic | false | null | 1.3134 | 0.084659 | -1.622432 | false | [
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mp-557244 | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.25,
0.9370059967041016
],
[
0.5,
0.75,
0.6900669932365417
],
[
0.5,
0.25,
0.8099330067634583
],
[
0,
0.75,
0.5629940032958984
],
[
0.5,
0.75,
0.43700599670410156
],
[
0,
0.25,
0.19006699323654175
],
[
0,
0... | {
"a": 4.249331951141357,
"b": 4.664909839630127,
"c": 15.514342308044434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 24 | SiO2 | general_inorganic | false | null | 5.1733 | 0.182537 | -3.090294 | false | [
"oxide",
"silicate"
] | null |
mp-639506 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.635658323764801,
0.13124890625476837,
0.06810297816991806
],
[
0.635658323764801,
0.8687511086463928,
0.43189701437950134
],
[
0.36434170603752136,
0.6312488913536072,
0.43189701437950134
],
[
0.36434170603752136,
0.3687511086463928,
0.0681029781699180... | {
"a": 8.133398056030273,
"b": 9.156794548034668,
"c": 17.341835021972656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 24 | SiO2 | general_inorganic | false | null | 5.7045 | 0.018906 | -3.253925 | false | [
"oxide",
"silicate"
] | null |
mp-1016216 | [
"Mg",
"Si"
] | [
12,
12,
12,
14
] | 4 | 2 | [
[
0,
0,
0.6677749752998352
],
[
0,
0.5,
0.32647600769996643
],
[
0.5,
0.5,
0.8413820266723633
],
[
0.5,
0,
0.16436700522899628
]
] | {
"a": 3.127250909805298,
"b": 4.935192108154297,
"c": 5.1963372230529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Si | hard_negative | false | null | 0 | 0.210074 | 0.128625 | true | [
"metallic"
] | null |
mp-1016217 | [
"Mg",
"Zr"
] | [
12,
12,
12,
40
] | 4 | 2 | [
[
0,
0,
0.655951976776123
],
[
0,
0.5,
0.3365910053253174
],
[
0.5,
0.5,
0.849465012550354
],
[
0.5,
0,
0.15799200534820557
]
] | {
"a": 3.0326249599456787,
"b": 5.111978054046631,
"c": 5.842590808868408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Zr | hard_negative | false | null | 0 | 0.12666 | 0.12666 | true | [
"metallic"
] | null |
mp-1016218 | [
"Mg",
"Ba"
] | [
56,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0.15934300422668457
],
[
0.5,
0,
0.6590049862861633
],
[
0.5,
0.5,
0.40545201301574707
],
[
0,
0.5,
0.776199996471405
]
] | {
"a": 3.6756739616394043,
"b": 5.260309219360352,
"c": 6.795431137084961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | BaMg3 | hard_negative | false | null | 0 | 0.171406 | 0.120582 | true | [
"metallic"
] | null |
mp-1016219 | [
"Na",
"Mg"
] | [
11,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.16026200354099274
],
[
0,
0,
0.6614109873771667
],
[
0,
0.5,
0.34992098808288574
],
[
0.5,
0.5,
0.8284069895744324
]
] | {
"a": 3.163249969482422,
"b": 5.434424877166748,
"c": 5.90910005569458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | NaMg3 | hard_negative | false | null | 0 | 0.107413 | 0.107413 | true | [
"metallic"
] | null |
mp-1016220 | [
"Mg",
"Nb"
] | [
12,
12,
12,
41
] | 4 | 2 | [
[
0,
0,
0.6531410217285156
],
[
0,
0.5,
0.32743799686431885
],
[
0.5,
0.5,
0.8640440106391907
],
[
0.5,
0,
0.15537700057029724
]
] | {
"a": 2.8774828910827637,
"b": 5.065484046936035,
"c": 5.621269226074219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Nb | hard_negative | false | null | 0 | 0.279185 | 0.279185 | true | [
"metallic"
] | null |
mp-1016221 | [
"Mg",
"Ga"
] | [
12,
12,
12,
31
] | 4 | 2 | [
[
0,
0,
0.6796531677246094
],
[
0,
0.5,
0.31525611877441406
],
[
0.5,
0.5,
0.8281639218330383
],
[
0.5,
0,
0.17692679166793823
]
] | {
"a": 3.281060218811035,
"b": 4.844804286956787,
"c": 5.104777812957764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Ga | hard_negative | false | null | 0 | 0.065233 | -0.028558 | true | [
"metallic"
] | null |
mp-1016222 | [
"Li",
"Mg"
] | [
3,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0,
0.16779468953609467
],
[
0,
0,
0.6683597564697266
],
[
0,
0.5,
0.32960376143455505
],
[
0.5,
0.5,
0.8342407941818237
]
] | {
"a": 3.1698555946350098,
"b": 5.049861907958984,
"c": 5.40972900390625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | LiMg3 | hard_negative | true | 1 | 0 | 0.021308 | -0.020505 | true | [
"li",
"metallic"
] | null |
mp-1016223 | [
"Mg",
"Mo"
] | [
12,
12,
12,
42
] | 4 | 2 | [
[
0,
0,
0.6549729704856873
],
[
0,
0.5,
0.3248929977416992
],
[
0.5,
0.5,
0.8658009767532349
],
[
0.5,
0,
0.1543329954147339
]
] | {
"a": 2.8732309341430664,
"b": 4.904730796813965,
"c": 5.421112060546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Mo | hard_negative | false | null | 0 | 0.359451 | 0.359451 | true | [
"metallic"
] | null |
mp-1016224 | [
"Mg",
"Cu"
] | [
12,
12,
12,
29
] | 4 | 2 | [
[
0,
0,
0.6683189868927002
],
[
0,
0.5,
0.3228189945220947
],
[
0.5,
0.5,
0.8437190055847168
],
[
0.5,
0,
0.1651419997215271
]
] | {
"a": 3.0563719272613525,
"b": 4.758412837982178,
"c": 5.186647891998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Mg3Cu | hard_negative | false | null | 0 | 0.119345 | 0.053734 | true | [
"metallic"
] | null |
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