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-1096937 | [
"Cu",
"I"
] | [
29,
29,
29,
29,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.724177837371826,
"b": 5.724177837371826,
"c": 5.724177837371826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuI | hard_negative | false | null | 0 | 0.238447 | -0.104971 | true | [
"halide",
"metallic"
] | null |
mp-1096955 | [
"B",
"Eu"
] | [
63,
63,
63,
63,
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
],
[
0.33155399560928345,
0,
0.8315539956092834
],
[
0.16844600439071655,
0,
0.6684460043907166
],
[
0,
0.16844600439071655,
0.6684460043907166
]... | {
"a": 7.513360023498535,
"b": 7.513360023498535,
"c": 7.513360023498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuB12 | hard_negative | false | null | 0 | 0.102492 | -0.193095 | true | [
"metallic"
] | null |
mp-1097725 | [
"Li",
"O"
] | [
3,
3,
3,
3,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 4.633441925048828,
"b": 4.633441925048828,
"c": 4.633441925048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiO2 | hard_negative | true | 4 | 0 | 0.686007 | -0.439977 | true | [
"li",
"oxide",
"metallic"
] | null |
mp-1100763 | [
"F",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
9,
9,
9,
9
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.1808061599731445,
"b": 6.1808061599731445,
"c": 6.1808061599731445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pt3F | hard_negative | false | null | 0 | 0.521366 | 0.09165 | true | [
"halide",
"metallic"
] | null |
mp-1101 | [
"As",
"Tm"
] | [
69,
69,
69,
69,
33,
33,
33,
33
] | 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": 5.726016044616699,
"b": 5.726016044616699,
"c": 5.726016044616699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmAs | hard_negative | false | null | 0 | 0 | -1.775537 | true | [
"metallic"
] | null |
mp-1102 | [
"N",
"Lu"
] | [
71,
71,
71,
71,
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,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.723952293395996,
"b": 4.723952293395996,
"c": 4.723952293395996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuN | general_inorganic | false | null | 0.2331 | 0 | -2.215706 | false | null | null |
mp-1103476 | [
"B",
"Dy"
] | [
66,
66,
66,
66,
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
],
[
0.16895322501659393,
0.16895322501659393,
0.5
],
[
0.16895322501659393,
0,
0.33104678988456726
],
[
0,
0.16895322501659393,
0.3310467898845672... | {
"a": 7.487124919891357,
"b": 7.487124919891357,
"c": 7.487124919891357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyB12 | hard_negative | false | null | 0 | 0 | -0.265182 | true | [
"metallic"
] | null |
mp-1103809 | [
"B",
"Np"
] | [
93,
93,
93,
93,
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
],
[
0.16905587911605835,
0.16905587911605835,
0.5
],
[
0.16905587911605835,
0,
0.33094412088394165
],
[
0,
0.16905587911605835,
0.3309441208839416... | {
"a": 7.487320423126221,
"b": 7.487320423126221,
"c": 7.487320423126221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpB12 | hard_negative | false | null | 0 | 0 | -0.265631 | true | [
"metallic"
] | null |
mp-1104066 | [
"B",
"Tb"
] | [
65,
65,
65,
65,
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
],
[
0.16889357566833496,
0.16889357566833496,
0.5
],
[
0.16889357566833496,
0,
0.33110642433166504
],
[
0,
0.16889357566833496,
0.3311064243316650... | {
"a": 7.497878551483154,
"b": 7.497878551483154,
"c": 7.497878551483154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbB12 | hard_negative | false | null | 0 | 0 | -0.263792 | true | [
"metallic"
] | null |
mp-1104127 | [
"B",
"Ni"
] | [
28,
28,
28,
28,
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
],
[
0.6698160171508789,
0.1698160022497177,
0
],
[
0.6698160171508789,
0,
0.8301839828491211
],
[
0.5,
0.1698160022497177,
0.8301839828491211
],... | {
"a": 7.407678127288818,
"b": 7.407678127288818,
"c": 7.407678127288818,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NiB12 | hard_negative | false | null | 0 | 0.294408 | 0.257093 | true | [
"metallic"
] | null |
mp-1104289 | [
"B",
"Lu"
] | [
71,
71,
71,
71,
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
],
[
0.16918446123600006,
0.16918446123600006,
0.5
],
[
0.16918446123600006,
0,
0.33081555366516113
],
[
0,
0.16918446123600006,
0.3308155536651611... | {
"a": 7.442752838134766,
"b": 7.442752838134766,
"c": 7.442752838134766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuB12 | hard_negative | false | null | 0 | 0 | -0.259349 | true | [
"metallic"
] | null |
mp-1104585 | [
"B",
"Ho"
] | [
67,
67,
67,
67,
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
],
[
0.16892704367637634,
0.16892704367637634,
0.5
],
[
0.16892704367637634,
0,
0.33107295632362366
],
[
0,
0.16892704367637634,
0.3310729563236236... | {
"a": 7.478626728057861,
"b": 7.478626728057861,
"c": 7.478626728057861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoB12 | hard_negative | false | null | 0 | 0 | -0.265093 | true | [
"metallic"
] | null |
mp-1104598 | [
"B",
"Er"
] | [
68,
68,
68,
68,
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
],
[
0.16906946897506714,
0.16906946897506714,
0.5
],
[
0.16906946897506714,
0,
0.33093053102493286
],
[
0,
0.16906946897506714,
0.3309305310249328... | {
"a": 7.467124938964844,
"b": 7.467124938964844,
"c": 7.467124938964844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErB12 | hard_negative | false | null | 0 | 0 | -0.26545 | true | [
"metallic"
] | null |
mp-1104892 | [
"B",
"Pu"
] | [
94,
94,
94,
94,
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
],
[
0.16918723285198212,
0.16918723285198212,
0.5
],
[
0.6691872477531433,
0.5,
0.3308127522468567
],
[
0,
0.16918723285198212,
0.3308127522468567... | {
"a": 7.46882438659668,
"b": 7.46882438659668,
"c": 7.46882438659668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuB12 | hard_negative | false | null | 0 | 0 | -0.291514 | true | [
"metallic"
] | null |
mp-1104905 | [
"B",
"Tm"
] | [
69,
69,
69,
69,
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
],
[
0.16911953687667847,
0.16911953687667847,
0.5
],
[
0.16911953687667847,
0,
0.33088046312332153
],
[
0,
0.16911953687667847,
0.3308804631233215... | {
"a": 7.45919132232666,
"b": 7.45919132232666,
"c": 7.45919132232666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmB12 | hard_negative | false | null | 0 | 0 | -0.266126 | true | [
"metallic"
] | null |
mp-1120739 | [
"Cl",
"Ca"
] | [
20,
20,
20,
20,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
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
],
... | {
"a": 6.70994234085083,
"b": 6.70994234085083,
"c": 6.70994234085083,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaCl2 | general_inorganic | false | null | 4.8803 | 0.042185 | -2.605116 | false | [
"halide"
] | null |
mp-11247 | [
"Li",
"Au"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
79,
79,
79,
79
] | 16 | 2 | [
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
... | {
"a": 6.21344518661499,
"b": 6.21344518661499,
"c": 6.21344518661499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Au | hard_negative | true | 12 | 0 | 0 | -0.403063 | true | [
"li",
"metallic"
] | null |
mp-1132 | [
"O",
"Cd"
] | [
48,
48,
48,
48,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0.5,
0
],
[
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0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.721985340118408,
"b": 4.721985340118408,
"c": 4.721985340118408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdO | hard_negative | false | null | 0 | 0 | -1.346151 | true | [
"oxide",
"metallic"
] | null |
mp-11335 | [
"Be",
"Se"
] | [
4,
4,
4,
4,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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[
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[
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0.5
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[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.924116134643555,
"b": 4.924116134643555,
"c": 4.924116134643555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BeSe | hard_negative | false | null | 0 | 0.545039 | -0.484349 | true | [
"metallic"
] | null |
mp-11344 | [
"O",
"Pr"
] | [
59,
59,
59,
59,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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[
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[
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[
0.5,
0.5,
0.5
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[
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0,
0
]
] | {
"a": 5.078732967376709,
"b": 5.078732967376709,
"c": 5.078732967376709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrO | hard_negative | false | null | 0 | 0.068711 | -3.039014 | true | [
"oxide",
"metallic"
] | null |
mp-1138 | [
"Li",
"F"
] | [
3,
3,
3,
3,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
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[
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[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
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"c": 4.0834269523620605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiF | electrolyte_relevant | true | 4 | 8.7161 | 0 | -3.188945 | false | [
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-1144 | [
"P",
"Er"
] | [
68,
68,
68,
68,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0
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[
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[
0,
0,
0.5
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[
0.5,
0.5,
0.5
],
[
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0,
0
]
] | {
"a": 5.602059841156006,
"b": 5.602059841156006,
"c": 5.602059841156006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErP | hard_negative | false | null | 0 | 0 | -1.842191 | true | [
"metallic"
] | null |
mp-1147673 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
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29,
8,
8,
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8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 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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],... | {
"a": 9.019133567810059,
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"c": 9.019133567810059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu3O4 | hard_negative | false | null | 0 | 0.07972 | -0.798134 | true | [
"oxide",
"metallic"
] | null |
mp-1147761 | [
"O",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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8,
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8,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 60 | 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": 8.39463996887207,
"b": 8.39463996887207,
"c": 8.39463996887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu8O7 | hard_negative | false | null | 0 | 0.212412 | -0.670725 | true | [
"oxide",
"metallic"
] | null |
mp-11489 | [
"Li",
"Pd"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
46,
46,
46,
46
] | 16 | 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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[
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0.25
],
[
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0.75,
0.75
... | {
"a": 6.130218505859375,
"b": 6.130218505859375,
"c": 6.130218505859375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Pd | hard_negative | true | 12 | 0 | 0.007513 | -0.270817 | true | [
"li",
"metallic"
] | null |
mp-11523 | [
"Ni",
"Sn"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | 16 | 2 | [
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0,
0
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[
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[
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[
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[
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[
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0.75
],
[
0,
0,
0.5
],
[
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0.75,
0.25
],
[
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0.7... | {
"a": 5.864660263061523,
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"c": 5.864660263061523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ni3Sn | hard_negative | false | null | 0 | 0.049267 | -0.136596 | true | [
"metallic"
] | null |
mp-1153 | [
"Li",
"S"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16
] | 12 | 2 | [
[
0.75,
0.25,
0.25
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[
0.25,
0.75,
0.75
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[
0.75,
0.75,
0.75
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[
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0.25,
0.25
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[
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0.75
],
[
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0.25
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
... | {
"a": 5.67033576965332,
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"c": 5.67033576965332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li2S | electrolyte_relevant | true | 8 | 3.3862 | 0 | -1.503453 | false | [
"li",
"sulfide",
"electrolyte_candidate"
] | null |
mp-11540 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0
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[
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0
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[
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0.5
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[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.625736236572266,
"b": 4.625736236572266,
"c": 4.625736236572266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PtO | hard_negative | false | null | 0 | 0.929424 | 0.205989 | true | [
"oxide",
"metallic"
] | null |
mp-11577 | [
"Zn",
"Yb"
] | [
70,
70,
70,
70,
30,
30,
30,
30
] | 8 | 2 | [
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0,
0
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[
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[
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[
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0
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[
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[
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0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.744450092315674,
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"c": 5.744450092315674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbZn | hard_negative | false | null | 0 | 0.266932 | -0.069173 | true | [
"metallic"
] | null |
mp-1161 | [
"Se",
"La"
] | [
57,
57,
57,
57,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
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[
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0
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[
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0
],
[
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0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.1028900146484375,
"b": 6.1028900146484375,
"c": 6.1028900146484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaSe | hard_negative | false | null | 0 | 0 | -2.263983 | true | [
"metallic"
] | null |
mp-1164 | [
"C",
"Th"
] | [
90,
90,
90,
90,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
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0.5
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[
0.5,
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[
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[
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[
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[
0.5,
0,
0.5
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[
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0
]
] | {
"a": 5.363386154174805,
"b": 5.363386154174805,
"c": 5.363386154174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThC | hard_negative | false | null | 0 | 0 | -0.430738 | true | [
"metallic"
] | null |
mp-11718 | [
"F",
"Rb"
] | [
37,
37,
37,
37,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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0.5,
0
],
[
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0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.632283687591553,
"b": 5.632283687591553,
"c": 5.632283687591553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbF | general_inorganic | false | null | 5.5244 | 0 | -2.873352 | false | [
"halide"
] | null |
mp-1176 | [
"Te",
"Tb"
] | [
65,
65,
65,
65,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
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0.5
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[
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0
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[
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0
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[
0,
0,
0.5
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[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 6.165810585021973,
"b": 6.165810585021973,
"c": 6.165810585021973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbTe | hard_negative | false | null | 0 | 0.013751 | -1.536102 | true | [
"metallic"
] | null |
mp-1178936 | [
"O",
"Te"
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
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0
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[
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[
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[
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[... | {
"a": 7.5060858726501465,
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"c": 7.5060858726501465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TeO6 | hard_negative | false | null | 0 | 0.895867 | 0.129193 | true | [
"oxide",
"metallic"
] | null |
mp-1179679 | [
"P",
"Rb"
] | [
37,
37,
37,
37,
15,
15,
15,
15
] | 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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[
0,
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] | {
"a": 7.059385776519775,
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"c": 7.059385776519775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbP | hard_negative | false | null | 0 | 0.987788 | 0.62839 | true | [
"metallic"
] | null |
mp-1180622 | [
"P",
"K"
] | [
19,
19,
19,
19,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
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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[
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]
] | {
"a": 6.732100009918213,
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"c": 6.732100009918213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KP | hard_negative | false | null | 0 | 1.008723 | 0.472135 | true | [
"metallic"
] | null |
mp-1183138 | [
"H",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
1,
1,
1,
1
] | 16 | 2 | [
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[
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[
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[
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[
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[
0.75,
0.75,
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],
[
0,
0,
0.... | {
"a": 6.169549942016602,
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"c": 6.169549942016602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Al3H | hard_negative | false | null | 0 | 0.413076 | 0.388532 | true | [
"metallic"
] | null |
mp-1183146 | [
"B",
"Au"
] | [
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5,
5,
5,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | [
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[
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[
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[
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[
... | {
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"c": 6.390575885772705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BAu3 | hard_negative | false | null | 0 | 0.876944 | 0.876944 | true | [
"metallic"
] | null |
mp-1183156 | [
"Rh",
"Ag"
] | [
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
45,
45,
45,
45
] | 16 | 2 | [
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[
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0.25
],
[
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0.25,
0.25
],
[
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0,
0.... | {
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"b": 6.4958062171936035,
"c": 6.4958062171936035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ag3Rh | hard_negative | false | null | 0 | 0.228925 | 0.228925 | true | [
"metallic"
] | null |
mp-1183177 | [
"Ag",
"W"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
74,
74,
74,
74
] | 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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0.5
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[
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[
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0.25
],
[
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0,
0.... | {
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"b": 6.511072158813477,
"c": 6.511072158813477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ag3W | hard_negative | false | null | 0 | 0.86766 | 0.86766 | true | [
"metallic"
] | null |
mp-1183184 | [
"As",
"W"
] | [
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33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74
] | 16 | 2 | [
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0.75
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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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0.5
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[
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[
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0.25,
0.25
],
[
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0,
0.... | {
"a": 6.463347911834717,
"b": 6.463347911834717,
"c": 6.463347911834717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | As3W | hard_negative | false | null | 0 | 0.664556 | 0.606575 | true | [
"metallic"
] | null |
mp-1183236 | [
"Yb",
"Ac"
] | [
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89,
89,
89,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 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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"b": 8.100647926330566,
"c": 8.100647926330566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcYb3 | hard_negative | false | null | 0 | 0.097318 | 0.097318 | true | [
"metallic"
] | null |
mp-1183255 | [
"Nb",
"Ac"
] | [
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89,
89,
89,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 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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"c": 7.061920166015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcNb3 | hard_negative | false | null | 0 | 0.585144 | 0.585144 | true | [
"metallic"
] | null |
mp-1183316 | [
"Mo",
"Ba"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
42,
42,
42,
42
] | 16 | 2 | [
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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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0.25
],
[
0,
0,
0.... | {
"a": 8.79514217376709,
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"c": 8.79514217376709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba3Mo | hard_negative | false | null | 0 | 0.890393 | 0.890393 | true | [
"metallic"
] | null |
mp-1183322 | [
"Nb",
"Ba"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
41,
41,
41,
41
] | 16 | 2 | [
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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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0.5
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[
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[
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0.25
],
[
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0,
0.... | {
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"c": 8.911955833435059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba3Nb | hard_negative | false | null | 0 | 0.78575 | 0.78575 | true | [
"metallic"
] | null |
mp-1183323 | [
"Mn",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
25,
25,
25,
25
] | 16 | 2 | [
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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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0.25
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[
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0,
0.... | {
"a": 8.910134315490723,
"b": 8.910134315490723,
"c": 8.910134315490723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba3Mn | hard_negative | false | null | 0 | 0.468342 | 0.468342 | true | [
"metallic"
] | null |
mp-1183324 | [
"Sr",
"Ba"
] | [
56,
56,
56,
56,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38
] | 16 | 2 | [
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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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[
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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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"b": 9.750057220458984,
"c": 9.750057220458984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaSr3 | hard_negative | false | null | 0 | 0.015435 | 0.011972 | true | [
"metallic"
] | null |
mp-1183328 | [
"Mg",
"Ba"
] | [
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
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0,
0
],
[
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[
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[
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0
],
[
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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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[
0.... | {
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"c": 7.830891132354736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaMg3 | hard_negative | false | null | 0 | 0.069116 | 0.018292 | true | [
"metallic"
] | null |
mp-1183330 | [
"Sr",
"Ba"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
38,
38,
38,
38
] | 16 | 2 | [
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0.75
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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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0.5
],
[
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[
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0.25,
0.25
],
[
0,
0,
0.... | {
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"b": 10.025642395019531,
"c": 10.025642395019531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba3Sr | hard_negative | false | null | 0 | 0.003519 | 0.002364 | true | [
"metallic"
] | null |
mp-1183350 | [
"Ba",
"Eu"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
63,
63,
63,
63
] | 16 | 2 | [
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0.75
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[
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[
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0,
0
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[
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0.25
],
[
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[
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0.5
],
[
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[
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0.25,
0.25
],
[
0,
0,
0.... | {
"a": 9.889041900634766,
"b": 9.889041900634766,
"c": 9.889041900634766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba3Eu | hard_negative | false | null | 0 | 0.034674 | 0.034674 | true | [
"metallic"
] | null |
mp-1183358 | [
"Ba",
"Re"
] | [
56,
56,
56,
56,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 16 | 2 | [
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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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[
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[
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0,
0
],
[
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],
[
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],
[
... | {
"a": 6.66837215423584,
"b": 6.66837215423584,
"c": 6.66837215423584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaRe3 | hard_negative | false | null | 0 | 1.477451 | 1.477451 | true | [
"metallic"
] | null |
mp-1183367 | [
"Ba",
"Eu"
] | [
56,
56,
56,
56,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63
] | 16 | 2 | [
[
0,
0,
0
],
[
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
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[
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[
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[
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0,
0
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[
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],
[
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[
... | {
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"b": 9.191264152526855,
"c": 9.191264152526855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaEu3 | hard_negative | false | null | 0 | 0.071018 | 0.071018 | true | [
"metallic"
] | null |
mp-1183399 | [
"Ba",
"Yb"
] | [
56,
56,
56,
56,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 16 | 2 | [
[
0,
0,
0
],
[
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0.5
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[
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],
[
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0
],
[
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[
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[
0,
0,
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],
[
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],
[
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],
[
... | {
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"c": 8.223788261413574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaYb3 | hard_negative | false | null | 0 | 0.335711 | 0.335711 | true | [
"metallic"
] | null |
mp-1183404 | [
"Be",
"Cu"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29,
29
] | 16 | 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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0.25
],
[
0,
0,
0.... | {
"a": 5.195405006408691,
"b": 5.195405006408691,
"c": 5.195405006408691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Be3Cu | hard_negative | false | null | 0 | 0.06307 | -0.042211 | true | [
"metallic"
] | null |
mp-1183462 | [
"Ca",
"Au"
] | [
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20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 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": 6.863663673400879,
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"c": 6.863663673400879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaAu3 | hard_negative | false | null | 0 | 0.062354 | -0.551222 | true | [
"metallic"
] | null |
mp-1183465 | [
"Pb",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
82,
82,
82,
82
] | 16 | 2 | [
[
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[
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[
0.5,
0,
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[
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[
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[
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],
[
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],
[
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0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.957522869110107,
"b": 7.957522869110107,
"c": 7.957522869110107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Bi3Pb | hard_negative | false | null | 0 | 0.094249 | 0.094249 | true | [
"metallic"
] | null |
mp-1183471 | [
"Ca",
"Ag"
] | [
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20,
20,
20,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
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[
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[
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[
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[
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[
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[
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[
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[
... | {
"a": 6.9031081199646,
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"c": 6.9031081199646,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaAg3 | hard_negative | false | null | 0 | 0.079728 | -0.156123 | true | [
"metallic"
] | null |
mp-1183485 | [
"Ca",
"Mn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
25,
25
] | 16 | 2 | [
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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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0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.996354103088379,
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"c": 7.996354103088379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Mn | hard_negative | false | null | 0 | 0.368257 | 0.368257 | true | [
"metallic"
] | null |
mp-1183486 | [
"Ca",
"Ac"
] | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
89,
89,
89,
89
] | 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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],
[
0,
0,
0.... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Ac | hard_negative | false | null | 0 | 0.051938 | 0.051938 | true | [
"metallic"
] | null |
mp-1183487 | [
"Ca",
"Y"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
39,
39,
39,
39
] | 16 | 2 | [
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0.75
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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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0.5
],
[
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[
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0.25,
0.25
],
[
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0,
0.... | {
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"b": 8.491129875183105,
"c": 8.491129875183105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Y | hard_negative | false | null | 0 | 0.122563 | 0.122563 | true | [
"metallic"
] | null |
mp-1183491 | [
"Ca",
"Nd"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
60,
60,
60,
60
] | 16 | 2 | [
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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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0.25,
0.25
],
[
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0,
0.... | {
"a": 8.546154022216797,
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"c": 8.546154022216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Nd | hard_negative | false | null | 0 | 0.088627 | 0.088627 | true | [
"metallic"
] | null |
mp-1183492 | [
"Au",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79,
79,
79
] | 16 | 2 | [
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0.75
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[
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[
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0,
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[
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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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0.25,
0.25
],
[
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0,
0.... | {
"a": 7.697259902954102,
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"c": 7.697259902954102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Bi3Au | hard_negative | false | null | 0 | 0.165809 | 0.165809 | true | [
"metallic"
] | null |
mp-1183494 | [
"Ca",
"Sm"
] | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
62,
62,
62,
62
] | 16 | 2 | [
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[
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[
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0,
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[
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0.25
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[
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[
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0.5
],
[
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0.25
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[
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0.25,
0.25
],
[
0,
0,
0.... | {
"a": 8.510680198669434,
"b": 8.510680198669434,
"c": 8.510680198669434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Sm | hard_negative | false | null | 0 | 0.103896 | 0.103896 | true | [
"metallic"
] | null |
mp-1183509 | [
"Ca",
"Pm"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
61,
61,
61,
61
] | 16 | 2 | [
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0.75
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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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0.25
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[
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0.5,
0.5
],
[
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[
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0.25,
0.25
],
[
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0,
0.... | {
"a": 8.540504455566406,
"b": 8.540504455566406,
"c": 8.540504455566406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Pm | hard_negative | false | null | 0 | 0.097182 | 0.097182 | true | [
"metallic"
] | null |
mp-1183510 | [
"Ca",
"Os"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
76,
76,
76,
76
] | 16 | 2 | [
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0.75
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[
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[
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0,
0
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[
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0.25
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[
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0.25
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[
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0.5,
0.5
],
[
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[
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0.25,
0.25
],
[
0,
0,
0.... | {
"a": 7.377091884613037,
"b": 7.377091884613037,
"c": 7.377091884613037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3Os | hard_negative | false | null | 0 | 0.415914 | 0.415914 | true | [
"metallic"
] | null |
mp-1183533 | [
"Ca",
"U"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
92,
92,
92,
92
] | 16 | 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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0.5
],
[
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[
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0.25,
0.25
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[
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0,
0.... | {
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"c": 8.426666259765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca3U | hard_negative | false | null | 0 | 0.674264 | 0.674264 | true | [
"metallic"
] | null |
mp-1183578 | [
"H",
"Ca"
] | [
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20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 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... | {
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"c": 5.276247978210449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaH3 | hard_negative | false | null | 0 | 0.304695 | -0.195466 | true | [
"metallic"
] | null |
mp-1183594 | [
"Ca",
"Yb"
] | [
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20,
20,
20,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 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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"c": 8.029738426208496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaYb3 | hard_negative | false | null | 0 | 0.189356 | 0.189356 | true | [
"metallic"
] | null |
mp-1183630 | [
"Fe",
"Cd"
] | [
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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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0.25
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[
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0,
0.... | {
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"c": 6.732016086578369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cd3Fe | hard_negative | false | null | 0 | 0.359889 | 0.359889 | true | [
"metallic"
] | null |
mp-1183639 | [
"Cd",
"Hg"
] | [
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48,
48,
48,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
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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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[
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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": 7.34575080871582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdHg3 | hard_negative | false | null | 0 | 0.036664 | 0.036664 | true | [
"metallic"
] | null |
mp-1183671 | [
"Ca",
"Eu"
] | [
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20,
20,
20,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63
] | 16 | 2 | [
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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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[
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[
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[
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[
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[
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[
... | {
"a": 8.929981231689453,
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"c": 8.929981231689453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaEu3 | hard_negative | false | null | 0 | 0.036653 | 0.036653 | true | [
"metallic"
] | null |
mp-1183674 | [
"Cd",
"In"
] | [
48,
48,
48,
48,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 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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[
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[
... | {
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"c": 7.451084136962891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdIn3 | hard_negative | false | null | 0 | 0.06416 | 0.06416 | true | [
"metallic"
] | null |
mp-1183682 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33
] | 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": 5.77455997467041,
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"c": 5.77455997467041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cr3As | hard_negative | false | null | 0 | 0.235912 | 0.143106 | true | [
"metallic"
] | null |
mp-1183683 | [
"H",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
1,
1,
1,
1
] | 16 | 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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[
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[
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0.25,
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[
0,
0,
0.... | {
"a": 5.34143590927124,
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"c": 5.34143590927124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Co3H | hard_negative | false | null | 0 | 0.552222 | 0.526251 | true | [
"metallic"
] | null |
mp-1183689 | [
"Cl",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
17,
17,
17,
17
] | 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": 5.8603739738464355,
"b": 5.8603739738464355,
"c": 5.8603739738464355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Co3Cl | hard_negative | false | null | 0 | 0.941123 | 0.587585 | true | [
"halide",
"metallic"
] | null |
mp-1183707 | [
"Co",
"Mo"
] | [
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 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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[
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[
... | {
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"c": 6.152554035186768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoMo3 | hard_negative | false | null | 0 | 0.218594 | 0.218594 | true | [
"metallic"
] | null |
mp-1183881 | [
"Cr",
"Eu"
] | [
63,
63,
63,
63,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 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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[
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[
... | {
"a": 6.981773853302002,
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"c": 6.981773853302002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuCr3 | hard_negative | false | null | 0 | 1.249976 | 1.249976 | true | [
"metallic"
] | null |
mp-1183900 | [
"Co",
"Pb"
] | [
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27,
27,
27,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 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": 7.391831874847412,
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"c": 7.391831874847412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoPb3 | hard_negative | false | null | 0 | 0.574858 | 0.574858 | true | [
"metallic"
] | null |
mp-1183935 | [
"Ca",
"Cs"
] | [
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55,
55,
55,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 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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"c": 9.318632125854492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsCa3 | hard_negative | false | null | 0 | 0.260059 | 0.260059 | true | [
"metallic"
] | null |
mp-1183948 | [
"Cs",
"Ba"
] | [
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55,
55,
55,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56
] | 16 | 2 | [
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0,
0
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0.5
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[
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0,
0.5
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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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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsBa3 | hard_negative | false | null | 0 | 0.165976 | 0.165976 | true | [
"metallic"
] | null |
mp-1183970 | [
"Cu",
"W"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
74,
74,
74,
74
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0.5
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[
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[
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0.25
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[
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0,
0.... | {
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"c": 5.915795803070068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu3W | hard_negative | false | null | 0 | 0.440532 | 0.440532 | true | [
"metallic"
] | null |
mp-1183979 | [
"Ga",
"As"
] | [
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31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 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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"c": 6.71260404586792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaAs3 | hard_negative | false | null | 0 | 0.506055 | 0.282917 | true | [
"metallic"
] | null |
mp-1183982 | [
"Si",
"Ga"
] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
14,
14,
14,
14
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[
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[
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[
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0,
0.... | {
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"c": 6.618445873260498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ga3Si | hard_negative | false | null | 0 | 0.21038 | 0.21038 | true | [
"metallic"
] | null |
mp-1183985 | [
"Ga",
"Ge"
] | [
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31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
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[
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[
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[
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[
... | {
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"c": 6.774333953857422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaGe3 | hard_negative | false | null | 0 | 0.259439 | 0.259439 | true | [
"metallic"
] | null |
mp-1183986 | [
"Ga",
"Sn"
] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
50,
50,
50,
50
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[
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[
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0,
0.... | {
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"c": 6.933259010314941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ga3Sn | hard_negative | false | null | 0 | 0.226534 | 0.226534 | true | [
"metallic"
] | null |
mp-1183987 | [
"Ga",
"Hg"
] | [
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31,
31,
31,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaHg3 | hard_negative | false | null | 0 | 0.069224 | 0.069224 | true | [
"metallic"
] | null |
mp-1184002 | [
"Sr",
"Cs"
] | [
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55,
55,
55,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38
] | 16 | 2 | [
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[
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[
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[
... | {
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"c": 9.996795654296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsSr3 | hard_negative | false | null | 0 | 0.175546 | 0.175546 | true | [
"metallic"
] | null |
mp-1184012 | [
"Cs",
"Yb"
] | [
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55,
55,
55,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70
] | 16 | 2 | [
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[
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[
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[
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[
... | {
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"c": 8.307093620300293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsYb3 | hard_negative | false | null | 0 | 0.783201 | 0.783201 | true | [
"metallic"
] | null |
mp-1184047 | [
"Cs",
"Np"
] | [
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55,
55,
55,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93
] | 16 | 2 | [
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[
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[
... | {
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"c": 6.988530158996582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsNp3 | hard_negative | false | null | 0 | 1.917267 | 1.917267 | true | [
"metallic"
] | null |
mp-1184071 | [
"Dy",
"Ta"
] | [
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66,
66,
66,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16 | 2 | [
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0
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[
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[
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[
... | {
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"c": 6.874929904937744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyTa3 | hard_negative | false | null | 0 | 0.395683 | 0.395683 | true | [
"metallic"
] | null |
mp-1184098 | [
"V",
"Dy"
] | [
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66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
23,
23,
23,
23
] | 16 | 2 | [
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[
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[
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[
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0,
0.... | {
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"c": 7.5775980949401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Dy3V | hard_negative | false | null | 0 | 0.321589 | 0.321589 | true | [
"metallic"
] | null |
mp-1184218 | [
"Ga",
"Pt"
] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78,
78,
78
] | 16 | 2 | [
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[
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[
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[
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[
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0,
0.... | {
"a": 6.475245952606201,
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"c": 6.475245952606201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ga3Pt | hard_negative | false | null | 0 | 0.285959 | -0.164991 | true | [
"metallic"
] | null |
mp-1184224 | [
"Ga",
"Sb"
] | [
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31,
31,
31,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 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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[
... | {
"a": 7.461190223693848,
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"c": 7.461190223693848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaSb3 | hard_negative | false | null | 0 | 0.189582 | 0.074946 | true | [
"metallic"
] | null |
mp-1184226 | [
"Ga",
"Ag"
] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47,
47
] | 16 | 2 | [
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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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],
[
0,
0,
0.... | {
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"c": 6.708826065063477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ga3Ag | hard_negative | false | null | 0 | 0.072945 | 0.065323 | true | [
"metallic"
] | null |
mp-1184236 | [
"Ga",
"Sn"
] | [
31,
31,
31,
31,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 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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"c": 7.411913871765137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaSn3 | hard_negative | false | null | 0 | 0.078919 | 0.078919 | true | [
"metallic"
] | null |
mp-1184254 | [
"Ga",
"Pd"
] | [
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31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 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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"c": 6.178705215454102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaPd3 | hard_negative | false | null | 0 | 0.063439 | -0.435699 | true | [
"metallic"
] | null |
mp-1184260 | [
"Fe",
"Cu"
] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29,
29,
29
] | 16 | 2 | [
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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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[
0,
0,
0.... | {
"a": 5.616037845611572,
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"c": 5.616037845611572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe3Cu | hard_negative | false | null | 0 | 0.180964 | 0.180964 | true | [
"metallic"
] | null |
mp-1184300 | [
"Mg",
"Eu"
] | [
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63,
63,
63,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 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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[
0.... | {
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"c": 7.492099285125732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuMg3 | hard_negative | false | null | 0 | 0.022487 | -0.041933 | true | [
"metallic"
] | null |
mp-1184307 | [
"Fe",
"Te"
] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
52,
52,
52,
52
] | 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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... | {
"a": 6.024730205535889,
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"c": 6.024730205535889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe3Te | hard_negative | false | null | 0 | 0.305301 | 0.132053 | true | [
"metallic"
] | null |
mp-1184312 | [
"Mg",
"Eu"
] | [
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63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
12,
12,
12,
12
] | 16 | 2 | [
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[
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0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.2... | {
"a": 8.410690307617188,
"b": 8.410690307617188,
"c": 8.410690307617188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu3Mg | hard_negative | false | null | 0 | 0.063797 | 0.031587 | true | [
"metallic"
] | null |
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