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-673247 | [
"O",
"Y"
] | [
39,
39,
39,
39,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
... | {
"a": 5.292715072631836,
"b": 5.292715072631836,
"c": 5.292715072631836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Y2O3 | hard_negative | false | null | 0 | 0.492874 | -3.460998 | true | [
"oxide",
"metallic"
] | null |
mp-684585 | [
"O",
"Gd"
] | [
64,
64,
64,
64,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
... | {
"a": 5.357724189758301,
"b": 5.357724189758301,
"c": 5.357724189758301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Gd2O3 | hard_negative | false | null | 0 | 0.437647 | -3.457765 | true | [
"oxide",
"metallic"
] | null |
mp-684768 | [
"O",
"Sm"
] | [
62,
62,
62,
62,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
... | {
"a": 5.457019805908203,
"b": 5.457019805908203,
"c": 5.457019805908203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Sm2O3 | hard_negative | false | null | 0 | 0.449239 | -3.412714 | true | [
"oxide",
"metallic"
] | null |
mp-685148 | [
"O",
"Ho"
] | [
67,
67,
67,
67,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
... | {
"a": 4.795950889587402,
"b": 4.795950889587402,
"c": 4.795950889587402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Ho2O3 | hard_negative | false | null | 0 | 1.308044 | -2.719515 | true | [
"oxide",
"metallic"
] | null |
mp-7844 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
33,
33,
33,
33
] | 10 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25... | {
"a": 6.219550132751465,
"b": 6.219550132751465,
"c": 6.219550132751465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Mg3As2 | general_inorganic | false | null | 0.5454 | 0.165744 | -0.621811 | false | null | null |
mp-7845 | [
"Zn",
"As"
] | [
30,
30,
30,
30,
30,
30,
33,
33,
33,
33
] | 10 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25... | {
"a": 5.955995082855225,
"b": 5.955995082855225,
"c": 5.955995082855225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Zn3As2 | hard_negative | false | null | 0 | 0.159226 | 0.015604 | true | [
"metallic"
] | null |
mp-7846 | [
"P",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
15,
15,
15,
15
] | 10 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25... | {
"a": 5.716304779052734,
"b": 5.716304779052734,
"c": 5.716304779052734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Zn3P2 | hard_negative | false | null | 0 | 0.18294 | -0.073687 | true | [
"metallic"
] | null |
mp-8085 | [
"Mg",
"P"
] | [
12,
12,
12,
12,
12,
12,
15,
15,
15,
15
] | 10 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75... | {
"a": 6.024427890777588,
"b": 6.024427890777588,
"c": 6.024427890777588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Mg3P2 | general_inorganic | false | null | 1.1058 | 0.186816 | -0.46089 | false | null | null |
mp-947 | [
"S",
"Au"
] | [
79,
79,
79,
79,
16,
16
] | 6 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.273982048034668,
"b": 5.273982048034668,
"c": 5.273982048034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 224 | Au2S | general_inorganic | false | null | 1.9091 | 0 | -0.118342 | false | [
"sulfide"
] | null |
mp-10008 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32
] | 32 | 2 | [
[
0.25,
0.75,
0
],
[
0.5,
0,
0
],
[
0.75,
0,
0.75
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.75
],
[
0.25,
0.25,
0
],
[
0.25,
0.25,
0.5
],
[
0.5,
0.5,
0.5
],
[
... | {
"a": 10.52419376373291,
"b": 10.52419376373291,
"c": 10.52419376373291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca7Ge | hard_negative | false | null | 0 | 0.223535 | -0.044571 | true | [
"metallic"
] | null |
mp-1001600 | [
"B",
"Hf"
] | [
72,
72,
72,
72,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.6697847843170166,
0,
0.1697847843170166
],
[
0,
0.6697847843170166,
0.1697847843170166
],
[
0,
0.3302152156829834,
0.1697847843170166
],
... | {
"a": 7.370151042938232,
"b": 7.370151042938232,
"c": 7.370151042938232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfB12 | hard_negative | false | null | 0 | 0.056438 | -0.193912 | true | [
"metallic"
] | null |
mp-1001602 | [
"B",
"W"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74
] | 52 | 2 | [
[
0.17029349505901337,
0,
0.6702935099601746
],
[
0,
0.17029349505901337,
0.6702935099601746
],
[
0,
0.8297064900398254,
0.6702935099601746
],
[
0.6702935099601746,
0,
0.8297064900398254
],
[
0.8297064900398254,
0,
0.6702935099601746
],
... | {
"a": 7.336391925811768,
"b": 7.336391925811768,
"c": 7.336391925811768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | B12W | hard_negative | false | null | 0 | 0.282363 | 0.208347 | true | [
"metallic"
] | null |
mp-1001785 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.9592461585998535,
"b": 4.9592461585998535,
"c": 4.9592461585998535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MoP | hard_negative | false | null | 0 | 0.674294 | -0.021708 | true | [
"metallic"
] | null |
mp-1001824 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.4067559242248535,
"b": 4.4067559242248535,
"c": 4.4067559242248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | IrC | hard_negative | false | null | 0 | 1.424505 | 1.424505 | true | [
"metallic"
] | null |
mp-10020 | [
"C",
"Sc"
] | [
21,
21,
21,
21,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.685746192932129,
"b": 4.685746192932129,
"c": 4.685746192932129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScC | hard_negative | false | null | 0 | 0.308115 | -0.274783 | true | [
"metallic"
] | null |
mp-1002114 | [
"H",
"V"
] | [
23,
23,
23,
23,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.927507162094116,
"b": 3.927507162094116,
"c": 3.927507162094116,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VH | hard_negative | false | null | 0 | 0.013289 | -0.185466 | true | [
"metallic"
] | null |
mp-1002165 | [
"C",
"Ge"
] | [
32,
32,
32,
32,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.3869099617004395,
"b": 4.3869099617004395,
"c": 4.3869099617004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GeC | hard_negative | false | null | 0 | 1.271791 | 1.271791 | true | [
"metallic"
] | null |
mp-1002182 | [
"N",
"Tc"
] | [
43,
43,
43,
43,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.324893951416016,
"b": 4.324893951416016,
"c": 4.324893951416016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TcN | hard_negative | false | null | 0 | 0.545004 | 0.370285 | true | [
"metallic"
] | null |
mp-1002187 | [
"B",
"Tc"
] | [
43,
43,
43,
43,
5,
5,
5,
5
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.405139923095703,
"b": 4.405139923095703,
"c": 4.405139923095703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TcB | hard_negative | false | null | 0 | 0.377361 | -0.038881 | true | [
"metallic"
] | null |
mp-1002206 | [
"C",
"Si"
] | [
14,
14,
14,
14,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.05019998550415,
"b": 4.05019998550415,
"c": 4.05019998550415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SiC | hard_negative | false | null | 0 | 0.742745 | 0.436798 | true | [
"metallic"
] | null |
mp-1002221 | [
"H",
"Er"
] | [
68,
68,
68,
68,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.871699810028076,
"b": 4.871699810028076,
"c": 4.871699810028076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErH | hard_negative | false | null | 0 | 0.190554 | -0.407152 | true | [
"metallic"
] | null |
mp-1002222 | [
"N",
"Tl"
] | [
81,
81,
81,
81,
7,
7,
7,
7
] | 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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"alpha": 90,
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"gamma": 90
} | 225 | TlN | hard_negative | false | null | 0 | 0.971187 | 0.971187 | true | [
"metallic"
] | null |
mp-1002227 | [
"Rb",
"Sb"
] | [
37,
37,
37,
37,
51,
51,
51,
51
] | 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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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | RbSb | hard_negative | false | null | 0 | 0.741351 | 0.226215 | true | [
"metallic"
] | null |
mp-1004525 | [
"B",
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] | [
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62,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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[
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"alpha": 90,
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"gamma": 90
} | 225 | SmB12 | hard_negative | false | null | 0 | 0.038253 | -0.241017 | true | [
"metallic"
] | null |
mp-1004753 | [
"B",
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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"a": 7.595293998718262,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrB12 | hard_negative | false | null | 0 | 0.069631 | -0.225184 | true | [
"metallic"
] | null |
mp-1004756 | [
"B",
"Nd"
] | [
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60,
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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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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdB12 | hard_negative | false | null | 0 | 0.074119 | -0.217631 | true | [
"metallic"
] | null |
mp-10051 | [
"As",
"Te"
] | [
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52,
52,
52,
33,
33,
33,
33
] | 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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"c": 5.935334205627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TeAs | hard_negative | false | null | 0 | 0.090813 | 0.089556 | true | [
"metallic"
] | null |
mp-10054 | [
"As",
"Zr"
] | [
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40,
40,
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33,
33,
33,
33
] | 8 | 2 | [
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[
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[
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] | {
"a": 5.459295749664307,
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"alpha": 90,
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"gamma": 90
} | 225 | ZrAs | hard_negative | false | null | 0 | 0.062738 | -1.07404 | true | [
"metallic"
] | null |
mp-1005850 | [
"Yb",
"U"
] | [
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70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
92,
92,
92,
92
] | 16 | 2 | [
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[
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[
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0,
0.... | {
"a": 7.750748634338379,
"b": 7.750748634338379,
"c": 7.750748634338379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Yb3U | hard_negative | false | null | 0 | 0.338528 | 0.338528 | true | [
"metallic"
] | null |
mp-1006112 | [
"Na",
"Co"
] | [
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11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
27,
27,
27,
27
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[
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[
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0.... | {
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"c": 7.330862045288086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na3Co | hard_negative | false | null | 0 | 0.661498 | 0.661498 | true | [
"metallic"
] | null |
mp-1006150 | [
"Eu",
"Re"
] | [
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63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
75,
75,
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75
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[
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[
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0.25
],
[
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0,
0.... | {
"a": 7.496394157409668,
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"c": 7.496394157409668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu3Re | hard_negative | false | null | 0 | 0.596698 | 0.596698 | true | [
"metallic"
] | null |
mp-1006151 | [
"Na",
"Pu"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
94,
94,
94,
94
] | 16 | 2 | [
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[
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[
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[
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0.25
],
[
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0,
0.... | {
"a": 8.384116172790527,
"b": 8.384116172790527,
"c": 8.384116172790527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na3Pu | hard_negative | false | null | 0 | 0.539131 | 0.539131 | true | [
"metallic"
] | null |
mp-1006223 | [
"B",
"Gd"
] | [
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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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[
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[
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0.6687833666801453... | {
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"alpha": 90,
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"gamma": 90
} | 225 | GdB12 | hard_negative | false | null | 0 | 0.017602 | -0.246215 | true | [
"metallic"
] | null |
mp-10064 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
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... | {
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"c": 4.582831859588623,
"alpha": 90,
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"gamma": 90
} | 225 | SiO2 | general_inorganic | false | null | 1.7396 | 1.277943 | -1.994888 | false | [
"oxide",
"silicate"
] | null |
mp-1006887 | [
"C",
"Cd"
] | [
48,
48,
48,
48,
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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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdC | hard_negative | false | null | 0 | 1.990108 | 1.990108 | true | [
"metallic"
] | null |
mp-1007 | [
"Sb",
"Dy"
] | [
66,
66,
66,
66,
51,
51,
51,
51
] | 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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[
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] | {
"a": 6.190473556518555,
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"c": 6.190473556518555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DySb | hard_negative | false | null | 0 | 0 | -1.214562 | true | [
"metallic"
] | null |
mp-1007853 | [
"Fe",
"Ni"
] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28
] | 16 | 2 | [
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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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"c": 5.705418109893799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe3Ni | hard_negative | false | null | 0 | 0.059105 | 0.025493 | true | [
"metallic"
] | null |
mp-1007854 | [
"Fe",
"Ni"
] | [
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26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 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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[
... | {
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"c": 5.580739974975586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeNi3 | hard_negative | false | null | 0 | 0.139507 | 0.049748 | true | [
"metallic"
] | null |
mp-1007975 | [
"Cr",
"Ni"
] | [
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24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 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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[
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[
... | {
"a": 5.636223793029785,
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"c": 5.636223793029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrNi3 | hard_negative | false | null | 0 | 0.124804 | 0.124804 | true | [
"metallic"
] | null |
mp-1008275 | [
"Cr",
"Ni"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28
] | 16 | 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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... | {
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"c": 5.759866237640381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cr3Ni | hard_negative | false | null | 0 | 0.176167 | 0.176167 | true | [
"metallic"
] | null |
mp-1008282 | [
"Cr",
"Fe"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26
] | 16 | 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,
0,
0.... | {
"a": 5.705512046813965,
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"c": 5.705512046813965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cr3Fe | hard_negative | false | null | 0 | 0.126792 | 0.126792 | true | [
"metallic"
] | null |
mp-1008376 | [
"H",
"Ce"
] | [
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58,
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58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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[
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[
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"alpha": 90,
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} | 225 | CeH3 | hard_negative | false | null | 0 | 0.049831 | -0.574762 | true | [
"metallic"
] | null |
mp-1008490 | [
"I",
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] | [
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83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
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[
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"alpha": 90,
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"gamma": 90
} | 225 | BiI3 | hard_negative | false | null | 0 | 0.59942 | -0.166967 | true | [
"halide",
"metallic"
] | null |
mp-1008610 | [
"N",
"Au"
] | [
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79,
79,
79,
7,
7,
7,
7
] | 8 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 225 | AuN | hard_negative | false | null | 0 | 1.510257 | 1.510257 | true | [
"metallic"
] | null |
mp-1008653 | [
"C",
"Ag"
] | [
47,
47,
47,
47,
6,
6,
6,
6
] | 8 | 2 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AgC | hard_negative | false | null | 0 | 2.236465 | 2.236465 | true | [
"metallic"
] | null |
mp-1008677 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
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... | {
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"c": 4.840000152587891,
"alpha": 90,
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} | 225 | TiO2 | general_inorganic | false | null | 1.0565 | 0.308325 | -3.199731 | false | [
"oxide"
] | null |
mp-1008734 | [
"H",
"Th"
] | [
90,
90,
90,
90,
1,
1,
1,
1,
1,
1,
1,
1
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThH2 | hard_negative | false | null | 0 | 0.00947 | -0.554506 | true | [
"metallic"
] | null |
mp-1008786 | [
"Mg",
"Te"
] | [
12,
12,
12,
12,
52,
52,
52,
52
] | 8 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 225 | MgTe | general_inorganic | false | null | 0.4271 | 0.068602 | -1.002967 | false | null | null |
mp-1008820 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7,
7,
7,
7,
7,
7,
7
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"c": 4.97303581237793,
"alpha": 90,
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} | 225 | PdN2 | hard_negative | false | null | 0 | 1.41724 | 1.41724 | true | [
"metallic"
] | null |
mp-1008833 | [
"N",
"Np"
] | [
93,
93,
93,
93,
7,
7,
7,
7,
7,
7,
7,
7
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... | {
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"alpha": 90,
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} | 225 | NpN2 | hard_negative | false | null | 0 | 0.126084 | -1.241231 | true | [
"metallic"
] | null |
mp-1008918 | [
"N",
"Cd"
] | [
48,
48,
48,
48,
7,
7,
7,
7
] | 8 | 2 | [
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"a": 4.762639999389648,
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"alpha": 90,
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"gamma": 90
} | 225 | CdN | hard_negative | false | null | 0 | 0.86033 | 0.86033 | true | [
"metallic"
] | null |
mp-1008922 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
7,
7,
7,
7
] | 8 | 2 | [
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0
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"alpha": 90,
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"gamma": 90
} | 225 | CuN | hard_negative | false | null | 0 | 0.841968 | 0.841968 | true | [
"metallic"
] | null |
mp-1008929 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
7,
7,
7,
7
] | 8 | 2 | [
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0
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeN | hard_negative | false | null | 0 | 0.391796 | 0.078051 | true | [
"metallic"
] | null |
mp-1008986 | [
"N",
"Ir"
] | [
77,
77,
77,
77,
7,
7,
7,
7
] | 8 | 2 | [
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0
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"alpha": 90,
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"gamma": 90
} | 225 | IrN | hard_negative | false | null | 0 | 1.28532 | 1.28532 | true | [
"metallic"
] | null |
mp-1009077 | [
"H",
"Fe"
] | [
26,
26,
26,
26,
1,
1,
1,
1
] | 8 | 2 | [
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0
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[
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[
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"c": 3.7931439876556396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeH | hard_negative | false | null | 0 | 0 | -0.067255 | true | [
"metallic"
] | null |
mp-1009078 | [
"N",
"Co"
] | [
27,
27,
27,
27,
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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] | {
"a": 4.00740385055542,
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"c": 4.00740385055542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoN | hard_negative | false | null | 0 | 0.37416 | 0.37416 | true | [
"metallic"
] | null |
mp-1009079 | [
"Cr",
"Te"
] | [
24,
24,
24,
24,
52,
52,
52,
52
] | 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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] | {
"a": 5.720930099487305,
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"c": 5.720930099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrTe | hard_negative | false | null | 0 | 0.17748 | -0.210438 | true | [
"metallic"
] | null |
mp-1009217 | [
"Mn",
"Sb"
] | [
25,
25,
25,
25,
51,
51,
51,
51
] | 8 | 2 | [
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0
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[
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[
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] | {
"a": 5.59003210067749,
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"c": 5.59003210067749,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnSb | hard_negative | false | null | 0 | 0.1676 | -0.135988 | true | [
"metallic"
] | null |
mp-1009221 | [
"N",
"Na"
] | [
11,
11,
11,
11,
7,
7,
7,
7
] | 8 | 2 | [
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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 | NaN | hard_negative | false | null | 0 | 1.16913 | 1.057822 | true | [
"metallic"
] | null |
mp-1009488 | [
"N",
"Ni"
] | [
28,
28,
28,
28,
7,
7,
7,
7
] | 8 | 2 | [
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0
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[
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[
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] | {
"a": 4.061004161834717,
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"c": 4.061004161834717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NiN | hard_negative | false | null | 0 | 0.472471 | 0.472471 | true | [
"metallic"
] | null |
mp-1009489 | [
"Rb",
"Te"
] | [
37,
37,
37,
37,
52,
52,
52,
52
] | 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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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbTe | hard_negative | false | null | 0 | 0.445187 | -0.603537 | true | [
"metallic"
] | null |
mp-1009495 | [
"N",
"Os"
] | [
76,
76,
76,
76,
7,
7,
7,
7
] | 8 | 2 | [
[
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0
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | OsN | hard_negative | false | null | 0 | 1.378462 | 1.378462 | true | [
"metallic"
] | null |
mp-1009533 | [
"C",
"Pd"
] | [
46,
46,
46,
46,
6,
6,
6,
6
] | 8 | 2 | [
[
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0
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[
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[
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] | {
"a": 4.440000057220459,
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"alpha": 90,
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"gamma": 90
} | 225 | PdC | hard_negative | false | null | 0 | 1.487263 | 1.487263 | true | [
"metallic"
] | null |
mp-1009539 | [
"C",
"Os"
] | [
76,
76,
76,
76,
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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"c": 4.362113952636719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | OsC | hard_negative | false | null | 0 | 1.391819 | 1.391819 | true | [
"metallic"
] | null |
mp-1009545 | [
"N",
"Pa"
] | [
91,
91,
91,
91,
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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0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.945892810821533,
"b": 4.945892810821533,
"c": 4.945892810821533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaN | hard_negative | false | null | 0 | 0 | -1.827745 | true | [
"metallic"
] | null |
mp-1009548 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.4425859451293945,
"b": 4.4425859451293945,
"c": 4.4425859451293945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PdN | hard_negative | false | null | 0 | 0.952429 | 0.952429 | true | [
"metallic"
] | null |
mp-1009555 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
... | {
"a": 4.766129970550537,
"b": 4.766129970550537,
"c": 4.766129970550537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrO2 | hard_negative | false | null | 0 | 0.192758 | -1.854943 | true | [
"oxide",
"metallic"
] | null |
mp-1009582 | [
"C",
"Ni"
] | [
28,
28,
28,
28,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.066926002502441,
"b": 4.066926002502441,
"c": 4.066926002502441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NiC | hard_negative | false | null | 0 | 1.090464 | 1.090464 | true | [
"metallic"
] | null |
mp-1009652 | [
"C",
"Rh"
] | [
45,
45,
45,
45,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.355788230895996,
"b": 4.355788230895996,
"c": 4.355788230895996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RhC | hard_negative | false | null | 0 | 1.10171 | 1.10171 | true | [
"metallic"
] | null |
mp-1009694 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.358066082000732,
"b": 4.358066082000732,
"c": 4.358066082000732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ReN | hard_negative | false | null | 0 | 1.005794 | 0.946479 | true | [
"metallic"
] | null |
mp-1009720 | [
"N",
"Rh"
] | [
45,
45,
45,
45,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.353405952453613,
"b": 4.353405952453613,
"c": 4.353405952453613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RhN | hard_negative | false | null | 0 | 0.780882 | 0.780882 | true | [
"metallic"
] | null |
mp-1009730 | [
"Ca",
"Sn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50
] | 12 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 7.561061859130859,
"b": 7.561061859130859,
"c": 7.561061859130859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2Sn | general_inorganic | false | null | 0.4354 | 0.010972 | -0.636316 | false | null | null |
mp-1009733 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 7.170465469360352,
"b": 7.170465469360352,
"c": 7.170465469360352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2Si | general_inorganic | false | null | 0.321 | 0 | -0.534258 | false | null | null |
mp-1009755 | [
"Ca",
"Ge"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32
] | 12 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 7.187410831451416,
"b": 7.187410831451416,
"c": 7.187410831451416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2Ge | general_inorganic | false | null | 0.5756 | 0 | -0.714947 | false | null | null |
mp-1009756 | [
"Ca",
"Pb"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
82,
82,
82,
82
] | 12 | 2 | [
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 7.603147029876709,
"b": 7.603147029876709,
"c": 7.603147029876709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2Pb | general_inorganic | false | null | 0.6495 | 0.014138 | -0.536801 | false | null | null |
mp-1009769 | [
"N",
"Ru"
] | [
44,
44,
44,
44,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.334889888763428,
"b": 4.334889888763428,
"c": 4.334889888763428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RuN | hard_negative | false | null | 0 | 0.743833 | 0.743833 | true | [
"metallic"
] | null |
mp-1009787 | [
"C",
"Ru"
] | [
44,
44,
44,
44,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.321919918060303,
"b": 4.321919918060303,
"c": 4.321919918060303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RuC | hard_negative | false | null | 0 | 0.909672 | 0.909672 | true | [
"metallic"
] | null |
mp-1009822 | [
"C",
"Sn"
] | [
50,
50,
50,
50,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.7901082038879395,
"b": 4.7901082038879395,
"c": 4.7901082038879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SnC | hard_negative | false | null | 0 | 1.295525 | 1.295525 | true | [
"metallic"
] | null |
mp-1009829 | [
"Be",
"Si"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
14,
14,
14,
14
] | 12 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
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0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
... | {
"a": 5.28000020980835,
"b": 5.28000020980835,
"c": 5.28000020980835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Be2Si | hard_negative | false | null | 0 | 0.258825 | 0.258825 | true | [
"metallic"
] | null |
mp-1009837 | [
"C",
"Tc"
] | [
43,
43,
43,
43,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.340000152587891,
"b": 4.340000152587891,
"c": 4.340000152587891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TcC | hard_negative | false | null | 0 | 0.650622 | 0.650622 | true | [
"metallic"
] | null |
mp-10108 | [
"P",
"Np"
] | [
93,
93,
93,
93,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.685915946960449,
"b": 5.685915946960449,
"c": 5.685915946960449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpP | hard_negative | false | null | 0 | 0 | -1.429589 | true | [
"metallic"
] | null |
mp-10109 | [
"S",
"Np"
] | [
93,
93,
93,
93,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.588124752044678,
"b": 5.588124752044678,
"c": 5.588124752044678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpS | hard_negative | false | null | 0 | 0 | -1.909519 | true | [
"sulfide",
"metallic"
] | null |
mp-1011695 | [
"Se",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 8.448519706726074,
"b": 8.448519706726074,
"c": 8.448519706726074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cs2Se | general_inorganic | false | null | 1.7952 | 0 | -1.26503 | false | null | null |
mp-1014264 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
... | {
"a": 4.716832160949707,
"b": 4.716832160949707,
"c": 4.716832160949707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrN2 | hard_negative | false | null | 0 | 0.923565 | 0.424107 | true | [
"metallic"
] | null |
mp-1014311 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.2... | {
"a": 4.780638217926025,
"b": 4.780638217926025,
"c": 4.780638217926025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | C3N | hard_negative | false | null | 0 | 4.211795 | 4.211795 | true | [
"metallic"
] | null |
mp-10149 | [
"In",
"Sb"
] | [
49,
49,
49,
49,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.147026062011719,
"b": 6.147026062011719,
"c": 6.147026062011719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | InSb | hard_negative | false | null | 0 | 0.13799 | -0.100031 | true | [
"metallic"
] | null |
mp-1018023 | [
"Mn",
"Sn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50
] | 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": 6.120992183685303,
"b": 6.120992183685303,
"c": 6.120992183685303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn3Sn | hard_negative | false | null | 0 | 0.223076 | 0.223076 | true | [
"metallic"
] | null |
mp-1018063 | [
"H",
"Er"
] | [
68,
68,
68,
68,
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
],
[
0.25,
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
],
[
... | {
"a": 5.09250020980835,
"b": 5.09250020980835,
"c": 5.09250020980835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErH3 | hard_negative | false | null | 0 | 0.077274 | -0.643457 | true | [
"metallic"
] | null |
mp-1018067 | [
"Cr",
"Fe"
] | [
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
... | {
"a": 5.755058765411377,
"b": 5.755058765411377,
"c": 5.755058765411377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrFe3 | hard_negative | false | null | 0 | 0.063674 | 0.063674 | true | [
"metallic"
] | null |
mp-1018144 | [
"H",
"La"
] | [
57,
57,
57,
57,
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,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
... | {
"a": 5.572958946228027,
"b": 5.572958946228027,
"c": 5.572958946228027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaH3 | hard_negative | false | null | 0 | 0 | -0.685342 | true | [
"metallic"
] | null |
mp-1018145 | [
"Mn",
"Sn"
] | [
25,
25,
25,
25,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.495595932006836,
"b": 5.495595932006836,
"c": 5.495595932006836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnSn | hard_negative | false | null | 0 | 0.325535 | 0.325535 | true | [
"metallic"
] | null |
mp-1018160 | [
"N",
"Pm"
] | [
61,
61,
61,
61,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.098121643066406,
"b": 5.098121643066406,
"c": 5.098121643066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmN | hard_negative | false | null | 0 | 0 | -1.727229 | true | [
"metallic"
] | null |
mp-1018165 | [
"C",
"Pt"
] | [
78,
78,
78,
78,
6,
6,
6,
6
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.479115962982178,
"b": 4.479115962982178,
"c": 4.479115962982178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PtC | hard_negative | false | null | 0 | 1.48228 | 1.48228 | true | [
"metallic"
] | null |
mp-10192 | [
"P",
"Lu"
] | [
71,
71,
71,
71,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.523715019226074,
"b": 5.523715019226074,
"c": 5.523715019226074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuP | hard_negative | false | null | 0 | 0 | -1.818098 | true | [
"metallic"
] | null |
mp-10197 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.6253838539123535,
"b": 4.6253838539123535,
"c": 4.6253838539123535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrO | hard_negative | false | null | 0 | 0.34673 | -2.559905 | true | [
"oxide",
"metallic"
] | null |
mp-1021516 | [
"K",
"Sn"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50
] | 12 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 8.645988464355469,
"b": 8.645988464355469,
"c": 8.645988464355469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2Sn | hard_negative | false | null | 0 | 0.277354 | 0.090022 | true | [
"metallic"
] | null |
mp-1021674 | [
"Cl",
"Ni"
] | [
28,
28,
28,
28,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.957667827606201,
"b": 4.957667827606201,
"c": 4.957667827606201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NiCl | hard_negative | false | null | 0 | 0.552251 | -0.185374 | true | [
"halide",
"metallic"
] | null |
mp-1023128 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.879806041717529,
"b": 4.879806041717529,
"c": 4.879806041717529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuS | hard_negative | false | null | 0 | 0.124906 | -0.152879 | true | [
"sulfide",
"metallic"
] | null |
mp-1025415 | [
"Pd",
"Ce"
] | [
58,
58,
58,
58,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.75,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.25
],
[
0.25,
0,
0.75
],
[
0.25,
0.25,
0
],
[
0.25,
... | {
"a": 8.033105850219727,
"b": 8.033105850219727,
"c": 8.033105850219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CePd7 | hard_negative | false | null | 0 | 0 | -0.484818 | true | [
"metallic"
] | null |
mp-10260 | [
"Ni",
"Sb"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51
] | 16 | 2 | [
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.7... | {
"a": 5.86410665512085,
"b": 5.86410665512085,
"c": 5.86410665512085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ni3Sb | hard_negative | false | null | 0 | 0.069726 | -0.057387 | true | [
"metallic"
] | null |
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