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-558374 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.2207520455121994,
0.048197899013757706,
0.8535314202308655
],
[
0.5481979250907898,
0.8535314202308655,
0.2792479395866394
],
[
0.5481979250907898,
0.6464685797691345,
0.7792479395866394
],
[
0.2207520455121994,
0.4518021047115326,
0.3535314202308655
... | {
"a": 10.436038970947266,
"b": 10.436038970947266,
"c": 10.436038970947266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SiO2 | general_inorganic | false | null | 5.6839 | 0.039755 | -3.233076 | false | [
"oxide",
"silicate"
] | null |
mp-562 | [
"Sb",
"Pt"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78
] | 12 | 2 | [
[
0.37525278329849243,
0.12474721670150757,
0.8752527832984924
],
[
0.12474721670150757,
0.8752527832984924,
0.37525278329849243
],
[
0.8752527832984924,
0.37525278329849243,
0.12474721670150757
],
[
0.6247472167015076,
0.6247472167015076,
0.62474721670150... | {
"a": 6.499774932861328,
"b": 6.499774932861328,
"c": 6.499774932861328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Sb2Pt | hard_negative | false | null | 0 | 0 | -0.541804 | true | [
"metallic"
] | null |
mp-567273 | [
"I",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
0.37263423204421997,
0.62736576795578,
0.12736575305461884
],
[
0.12736575305461884,
0.12736575305461884,
0.12736575305461884
],
[
0.87263423204422,
0.62736576795578,
0.37263423204421997
],
[
0.12736575305461884,
0.37263423204421997,
0.62736576795578
]... | {
"a": 12.595378875732422,
"b": 12.595378875732422,
"c": 12.595378875732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | HfI4 | general_inorganic | false | null | 3.2954 | 0.030013 | -1.186596 | false | [
"halide"
] | null |
mp-569814 | [
"Ti",
"Br"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
0.13065265119075775,
0.13065265119075775,
0.13065265119075775
],
[
0.36934736371040344,
0.630652666091919,
0.13065265119075775
],
[
0.630652666091919,
0.36934736371040344,
0.869347333908081
],
[
0.13065265119075775,
0.36934736371040344,
0.630652666091919... | {
"a": 11.444472312927246,
"b": 11.444472312927246,
"c": 11.444472312927246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | TiBr4 | general_inorganic | false | null | 2.4977 | 0 | -1.658769 | false | [
"halide"
] | null |
mp-570285 | [
"Si",
"Br"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
0.36746370792388916,
0.6325362920761108,
0.13253630697727203
],
[
0.13253630697727203,
0.13253630697727203,
0.13253630697727203
],
[
0.8674637079238892,
0.8674637079238892,
0.8674637079238892
],
[
0.13253630697727203,
0.36746370792388916,
0.6325362920761... | {
"a": 11.24254035949707,
"b": 11.24254035949707,
"c": 11.24254035949707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SiBr4 | general_inorganic | false | null | 4.1046 | 0 | -1.260954 | false | [
"halide"
] | null |
mp-571246 | [
"Ge",
"Br"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 2 | [
[
0.8689042329788208,
0.6310957670211792,
0.3689042627811432
],
[
0.1310957372188568,
0.3689042627811432,
0.6310957670211792
],
[
0.3689042627811432,
0.8689042329788208,
0.6310957670211792
],
[
0.6310957670211792,
0.3689042627811432,
0.8689042329788208
]... | {
"a": 11.31673526763916,
"b": 11.31673526763916,
"c": 11.31673526763916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | GeBr4 | general_inorganic | false | null | 3.0038 | 0 | -1.061983 | false | [
"halide"
] | null |
mp-614 | [
"O",
"Na"
] | [
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.42922499775886536,
0.07077500224113464,
0.9292250275611877
],
[
0.07077500224113464,
0.9292250275611877,
0.42922499775886536
],
[
0.9292250275611877... | {
"a": 5.522873878479004,
"b": 5.522873878479004,
"c": 5.522873878479004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | NaO2 | hard_negative | false | null | 0 | 0.020709 | -0.887019 | true | [
"oxide",
"metallic"
] | null |
mp-635441 | [
"Si",
"I"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40 | 2 | [
[
0.36877402663230896,
0.6312260031700134,
0.13122597336769104
],
[
0.13122597336769104,
0.13122597336769104,
0.13122597336769104
],
[
0.8687739968299866,
0.6312260031700134,
0.36877402663230896
],
[
0.13122597336769104,
0.36877402663230896,
0.631226003170... | {
"a": 12.272294044494629,
"b": 12.272294044494629,
"c": 12.272294044494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SiI4 | general_inorganic | false | null | 2.8558 | 0 | -0.680465 | false | [
"halide"
] | null |
mp-680506 | [
"Cl",
"Pt"
] | [
78,
78,
78,
78,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 2 | [
[
0.8761069774627686,
0.12389300018548965,
0.6238930225372314
],
[
0.6238930225372314,
0.8761069774627686,
0.12389300018548965
],
[
0.6238930225372314,
0.6238930225372314,
0.6238930225372314
],
[
0.8761069774627686,
0.37610700726509094,
0.12389300018548965... | {
"a": 11.484830856323242,
"b": 11.484830856323242,
"c": 11.484830856323242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | PtCl4 | hard_negative | false | null | 0 | 0.288357 | -0.113976 | true | [
"halide",
"metallic"
] | null |
mp-697 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.33890199661254883,
0.16109800338745117,
0.8389019966125488
],
[
0.16109800338745117,
0.8389019966125488,
0.33890199661254883
],
[
0.8389019966125488... | {
"a": 5.17525577545166,
"b": 5.17525577545166,
"c": 5.17525577545166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | SnO2 | general_inorganic | false | null | 0.5858 | 0.100553 | -2.006929 | false | [
"oxide"
] | null |
mp-7139 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] | 12 | 2 | [
[
0.11622700095176697,
0.38377299904823303,
0.6162269711494446
],
[
0.38377299904823303,
0.6162269711494446,
0.11622700095176697
],
[
0.6162269711494446,
0.11622700095176697,
0.38377299904823303
],
[
0.8837730288505554,
0.8837730288505554,
0.88377302885055... | {
"a": 5.946560859680176,
"b": 5.946560859680176,
"c": 5.946560859680176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | N2O | general_inorganic | false | null | 3.3297 | 1.666056 | 1.323213 | false | [
"oxide"
] | null |
mp-730 | [
"P",
"Pt"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
78,
78,
78,
78
] | 12 | 2 | [
[
0.39023905992507935,
0.39023905992507935,
0.39023905992507935
],
[
0.10976093262434006,
0.6097609400749207,
0.8902390599250793
],
[
0.8902390599250793,
0.10976093262434006,
0.6097609400749207
],
[
0.6097609400749207,
0.8902390599250793,
0.109760932624340... | {
"a": 5.72261381149292,
"b": 5.72261381149292,
"c": 5.72261381149292,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | P2Pt | general_inorganic | false | null | 1.0186 | 0 | -0.789593 | false | null | null |
mp-738 | [
"Sb",
"Au"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79
] | 12 | 2 | [
[
0.37644094228744507,
0.12355907261371613,
0.8764409422874451
],
[
0.12355907261371613,
0.8764409422874451,
0.37644094228744507
],
[
0.8764409422874451,
0.37644094228744507,
0.12355907261371613
],
[
0.6235590577125549,
0.6235590577125549,
0.62355905771255... | {
"a": 6.735690593719482,
"b": 6.735690593719482,
"c": 6.735690593719482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Sb2Au | hard_negative | false | null | 0 | 0 | -0.068975 | true | [
"metallic"
] | null |
mp-754 | [
"Rh",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45
] | 12 | 2 | [
[
0.36903655529022217,
0.36903655529022217,
0.36903655529022217
],
[
0.13096342980861664,
0.6309634447097778,
0.8690365552902222
],
[
0.8690365552902222,
0.13096342980861664,
0.6309634447097778
],
[
0.6309634447097778,
0.8690365552902222,
0.130963429808616... | {
"a": 6.501351833343506,
"b": 6.501351833343506,
"c": 6.501351833343506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | Te2Rh | hard_negative | false | null | 0 | 0.00043 | -0.439411 | true | [
"metallic"
] | null |
mp-8484 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.41258299350738525,
0.08741699904203415,
0.9125829935073853
],
[
0.08741699904203415,
0.9125829935073853,
0.41258299350738525
],
[
0.9125829935073853... | {
"a": 4.957326889038086,
"b": 4.957326889038086,
"c": 4.957326889038086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | ZnO2 | general_inorganic | false | null | 2.1576 | 0.135489 | -1.058444 | false | [
"oxide"
] | null |
mp-8909 | [
"O",
"Ru"
] | [
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.35092559456825256,
0.14907440543174744,
0.850925624370575
],
[
0.14907440543174744,
0.850925624370575,
0.35092559456825256
],
[
0.850925624370575,
... | {
"a": 4.842252731323242,
"b": 4.842252731323242,
"c": 4.842252731323242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | RuO2 | hard_negative | false | null | 0 | 0.064839 | -1.392823 | true | [
"oxide",
"metallic"
] | null |
mp-971632 | [
"P",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 2 | [
[
0.34123098850250244,
0.34123098850250244,
0.34123098850250244
],
[
0.15876899659633636,
0.6587690114974976,
0.8412309885025024
],
[
0.8412309885025024,
0.15876899659633636,
0.6587690114974976
],
[
0.6587690114974976,
0.8412309885025024,
0.158768996596336... | {
"a": 6.743508815765381,
"b": 6.743508815765381,
"c": 6.743508815765381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | GaP | general_inorganic | false | null | 0.2108 | 0.169533 | -0.339383 | false | null | null |
mp-983 | [
"Se",
"Rh"
] | [
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3772727847099304,
0.12272720038890839,
0.8772727847099304
],
[
0.12272720038890839,
0.8772727847099304,
0.3772727847099304
],
[
0.8772727847099304,
... | {
"a": 6.050324440002441,
"b": 6.050324440002441,
"c": 6.050324440002441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | RhSe2 | hard_negative | false | null | 0 | 0.061116 | -0.455144 | true | [
"metallic"
] | null |
mp-988945 | [
"Al",
"As"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
[
0.341499000787735,
0.341499000787735,
0.341499000787735
],
[
0.15850099921226501,
0.6585010290145874,
0.8414989709854126
],
[
0.8414989709854126,
0.15850099921226501,
0.6585010290145874
],
[
0.6585010290145874,
0.8414989709854126,
0.15850099921226501
]... | {
"a": 7.0225300788879395,
"b": 7.0225300788879395,
"c": 7.0225300788879395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | AlAs | general_inorganic | false | null | 1.1898 | 0.149797 | -0.477245 | false | null | null |
mp-998916 | [
"O",
"K"
] | [
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.4369930028915405,
0.06300699710845947,
0.9369930028915405
],
[
0.06300699710845947,
0.9369930028915405,
0.4369930028915405
],
[
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... | {
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"alpha": 90,
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} | 205 | KO2 | hard_negative | false | null | 0 | 0.062356 | -0.935084 | true | [
"oxide",
"metallic"
] | null |
mp-1045 | [
"O",
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 206 | Nd2O3 | general_inorganic | false | null | 3.708 | 0 | -3.781547 | false | [
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] | null |
mp-1056 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 206 | Tb2O3 | general_inorganic | false | null | 3.9006 | 0 | -3.982181 | false | [
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mp-1096432 | [
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... | 144 | 2 | [
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[
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} | 206 | CeSe2 | general_inorganic | false | null | 0.7847 | 0.499397 | -1.439731 | false | null | null |
mp-1182469 | [
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... | 80 | 2 | [
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} | 206 | Eu2O3 | hard_negative | false | null | 0 | 0.27321 | -3.171963 | true | [
"oxide",
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mp-1196003 | [
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... | 80 | 2 | [
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[
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} | 206 | Zn3As2 | general_inorganic | false | null | 0.1385 | 0.024218 | -0.119405 | false | null | null |
mp-1196079 | [
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... | 80 | 2 | [
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} | 206 | Mg3Bi2 | general_inorganic | false | null | 0.3094 | 0.010762 | -0.167904 | false | null | null |
mp-1196139 | [
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... | 80 | 2 | [
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[
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} | 206 | Mg3Sb2 | general_inorganic | false | null | 1.3212 | 0 | -0.428131 | false | null | null |
mp-1196493 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 206 | Be3Ru2 | hard_negative | false | null | 0 | 0.381861 | 0.082982 | true | [
"metallic"
] | null |
mp-1197170 | [
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... | 80 | 2 | [
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} | 206 | Zn3P2 | general_inorganic | false | null | 0.3729 | 0.023785 | -0.232842 | false | null | null |
mp-1197202 | [
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... | 80 | 2 | [
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[
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} | 206 | Cd3P2 | hard_negative | false | null | 0 | 0.042752 | -0.080426 | true | [
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mp-1200511 | [
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[
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} | 206 | Lu2N3 | hard_negative | false | null | 0 | 0.856189 | -0.916375 | true | [
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] | null |
mp-1201150 | [
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... | 80 | 2 | [
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} | 206 | Ho2N3 | hard_negative | false | null | 0 | 0.810852 | -0.836879 | true | [
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mp-1202811 | [
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"alpha": 90,
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} | 206 | Tm2N3 | hard_negative | false | null | 0 | 0.833943 | -0.887702 | true | [
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mp-1203025 | [
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[
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} | 206 | Np2N3 | hard_negative | false | null | 0 | 0 | -1.640778 | true | [
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mp-1204171 | [
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} | 206 | Tb2N3 | hard_negative | false | null | 0 | 0.785462 | -0.796096 | true | [
"metallic"
] | null |
mp-1204405 | [
"O",
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... | 80 | 2 | [
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"alpha": 90,
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} | 206 | Bi2O3 | general_inorganic | false | null | 1.9197 | 0.098117 | -1.54361 | false | [
"oxide"
] | null |
mp-1205065 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 206 | Dy2N3 | hard_negative | false | null | 0 | 0.798447 | -0.818118 | true | [
"metallic"
] | null |
mp-1214623 | [
"N",
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Ba3N2 | hard_negative | false | null | 0.0978 | 0.114139 | -0.456097 | false | null | null |
mp-1427 | [
"O",
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... | 80 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 206 | Lu2O3 | general_inorganic | false | null | 4.0211 | 0 | -4.123784 | false | [
"oxide"
] | null |
mp-1559 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Mg3N2 | general_inorganic | false | null | 1.9528 | 0 | -0.942239 | false | null | null |
mp-1658 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Tl2O3 | hard_negative | false | null | 0 | 0 | -1.100437 | true | [
"oxide",
"metallic"
] | null |
mp-16705 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Pr2O3 | general_inorganic | false | null | 3.8059 | 0 | -3.72927 | false | [
"oxide"
] | null |
mp-1767 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Tm2O3 | general_inorganic | false | null | 3.6932 | 0 | -4.090073 | false | [
"oxide"
] | null |
mp-18337 | [
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7... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 206 | Be3N2 | general_inorganic | false | null | 3.3145 | 0 | -1.217353 | false | null | null |
mp-18529 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Tm2S3 | general_inorganic | false | null | 2.3929 | 0 | -2.381057 | false | [
"sulfide"
] | null |
mp-1990 | [
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... | 80 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 206 | Mg3As2 | general_inorganic | false | null | 1.6654 | 0 | -0.787555 | false | null | null |
mp-21579 | [
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... | 80 | 2 | [
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[
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0.... | {
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"alpha": 90,
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} | 206 | V2O3 | hard_negative | false | null | 0 | 0 | -2.534548 | true | [
"oxide",
"metallic"
] | null |
mp-216 | [
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[
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"alpha": 90,
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} | 206 | Sc2O3 | general_inorganic | false | null | 3.8235 | 0 | -3.968733 | false | [
"oxide"
] | null |
mp-218 | [
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 206 | Sm2O3 | general_inorganic | false | null | 3.7823 | 0 | -3.861953 | false | [
"oxide"
] | null |
mp-22387 | [
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[
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"alpha": 90,
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} | 206 | U2N3 | hard_negative | false | null | 0 | 0 | -1.747005 | true | [
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mp-22598 | [
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... | 80 | 2 | [
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} | 206 | In2O3 | general_inorganic | false | null | 0.6305 | 0 | -1.994067 | false | [
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mp-2292 | [
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... | 80 | 2 | [
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} | 206 | La2O3 | general_inorganic | false | null | 3.3008 | 0.001786 | -3.874143 | false | [
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mp-2345 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 206 | Dy2O3 | general_inorganic | false | null | 3.9255 | 0 | -4.005046 | false | [
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mp-2514 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 206 | Mg3P2 | general_inorganic | false | null | 1.7981 | 0 | -0.647707 | false | null | null |
mp-2652 | [
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... | 80 | 2 | [
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"alpha": 90,
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} | 206 | Y2O3 | general_inorganic | false | null | 4.0973 | 0 | -3.953872 | false | [
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mp-2814 | [
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... | 80 | 2 | [
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} | 206 | Yb2O3 | hard_negative | false | null | 0 | 0 | -4.052655 | true | [
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mp-504886 | [
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"alpha": 90,
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} | 206 | Gd2O3 | general_inorganic | false | null | 2.9411 | 0 | -3.895412 | false | [
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mp-510604 | [
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} | 206 | Mn2O3 | hard_negative | false | null | 0 | 0.006783 | -2.007137 | true | [
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mp-542313 | [
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[
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} | 206 | Ce2O3 | hard_negative | false | null | 0 | 0 | -3.768251 | true | [
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] | null |
mp-553921 | [
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[
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} | 206 | Pm2O3 | general_inorganic | false | null | 3.7666 | 0 | -3.836101 | false | [
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mp-555497 | [
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... | 144 | 2 | [
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} | 206 | SiO2 | general_inorganic | false | null | 4.444 | 0.255605 | -3.017226 | false | [
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mp-555740 | [
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] | 48 | 2 | [
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} | 206 | SiO2 | general_inorganic | false | null | 5.8478 | 0.022305 | -3.250527 | false | [
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mp-565814 | [
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... | 80 | 2 | [
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[
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} | 206 | Fe2O3 | general_inorganic | false | null | 1.3902 | 0.071299 | -1.635792 | false | [
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mp-567841 | [
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... | 80 | 2 | [
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} | 206 | Be3P2 | general_inorganic | false | null | 0.8891 | 0 | -0.231362 | false | null | null |
mp-569957 | [
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... | 80 | 2 | [
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],
... | {
"a": 11.006731986999512,
"b": 11.006731986999512,
"c": 11.006731986999512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Cd3N2 | hard_negative | false | null | 0 | 0.416104 | 0.416104 | true | [
"metallic"
] | null |
mp-637224 | [
"O",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
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0.5,
0.75
],
[
0,
0.75,
0.5229690074920654
],
[
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0.25
],
[
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0.5
],
[
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0.5,
0.75
],
[
0.75,
0.47703099250793457,
0.5
],
[
0.25... | {
"a": 10.968671798706055,
"b": 10.968671798706055,
"c": 10.968671798706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Pu2O3 | hard_negative | false | null | 0 | 0 | -3.305053 | true | [
"oxide",
"metallic"
] | null |
mp-679 | [
"O",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0,
0.25,
0.7825071215629578
],
[
0.7174928784370422,
0,
0.75
],
[
0.25,
0.21749289333820343,
0.5
],
[
0.28250712156295776,
0.5,
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],
[
0.25,
0.7825071215629578,
0
],
[
0,
0.75,
0.7174928784370422
],
[
0.5,
0... | {
"a": 10.454513549804688,
"b": 10.454513549804688,
"c": 10.454513549804688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Er2O3 | general_inorganic | false | null | 3.9629 | 0 | -4.057094 | false | [
"oxide"
] | null |
mp-771359 | [
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.46609747409820557,
0.5
],
[
0,
0.75,
0.03390251845121384
],
[
0,
0.25,
0.46609747409820557
],
[
0.03390251845121384,
0,
0.75
],
[
0.03390251845121384,
0.5,
0.25
],
[
0.25,
0.466097... | {
"a": 9.197319030761719,
"b": 9.197319030761719,
"c": 9.197319030761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Cu2O3 | hard_negative | false | null | 0 | 0.018748 | -0.833129 | true | [
"oxide",
"metallic"
] | null |
mp-776475 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.4621603488922119,
0.5
],
[
0,
0.75,
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],
[
0,
0.25,
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],
[
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0,
0.75
],
[
0.03783965855836868,
0.5,
0.25
],
[
0.25,
0.46216034... | {
"a": 8.87534236907959,
"b": 8.87534236907959,
"c": 8.87534236907959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Al2O3 | general_inorganic | false | null | 5.5116 | 0.035034 | -3.391516 | false | [
"oxide"
] | null |
mp-776873 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.25,
0.2889397442340851
],
[
0.5,
0.75,
0.2889397442340851
],
[
0.75,
0.2889397442340851,
0.5
],
[
0.75,
0.2110602706670761,
... | {
"a": 9.28226089477539,
"b": 9.28226089477539,
"c": 9.28226089477539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Cr2O3 | general_inorganic | false | null | 1.831 | 0.046558 | -2.32003 | false | [
"oxide"
] | null |
mp-812 | [
"O",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
8,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 2 | [
[
0.75,
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0.5
],
[
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0.5,
0.25
],
[
0.5,
0.75,
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],
[
0.28232139348983765,
0.5,
0.75
],
[
0,
0.75,
0.7176786065101624
],
[
0.25,
0.21767862141132355,
0.5
],
[
0... | {
"a": 10.524032592773438,
"b": 10.524032592773438,
"c": 10.524032592773438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Ho2O3 | general_inorganic | false | null | 3.9458 | 0 | -4.027559 | false | [
"oxide"
] | null |
mp-844 | [
"N",
"Ca"
] | [
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,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
... | 80 | 2 | [
[
0.38966646790504456,
0.6542461514472961,
0.6172912120819092
],
[
0.3827087879180908,
0.8896664381027222,
0.8457538485527039
],
[
0.11033353954553604,
0.6542461514472961,
0.3827087879180908
],
[
0.6103335618972778,
0.8457538485527039,
0.6172912120819092
... | {
"a": 11.433929443359375,
"b": 11.433929443359375,
"c": 11.433929443359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Ca3N2 | general_inorganic | false | null | 1.3497 | 0 | -0.959721 | false | null | null |
mp-9460 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
... | 80 | 2 | [
[
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0.15024405717849731,
0.12614883482456207
],
[
0.8738511800765991,
0.3979453444480896,
0.3497559428215027
],
[
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0.6502440571784973,
0.37385115027427673
],
[
0.1020546704530716,
0.3497559428215027,
0.12614883482456207... | {
"a": 9.73140811920166,
"b": 9.73140811920166,
"c": 9.73140811920166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Zn3N2 | hard_negative | false | null | 0 | 0 | -0.042923 | true | [
"metallic"
] | null |
mp-986716 | [
"N",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
7,
7,
7,
7,
7,
7,
... | 80 | 2 | [
[
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0.6339405179023743,
0.9059705138206482
],
[
0.13394050300121307,
0.094029501080513,
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],
[
0.8660594820976257,
0.4059705138206482,
0.36097151041030884
],
[
0.4059705138206482,
0.36097151041030884,
0.8660594820976257... | {
"a": 12.352494239807129,
"b": 12.352494239807129,
"c": 12.352494239807129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 206 | Sr3N2 | general_inorganic | false | null | 0.3481 | 0.03106 | -0.639651 | false | null | null |
mp-27721 | [
"H",
"As"
] | [
33,
33,
33,
33,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 2 | [
[
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0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
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],
[
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0.25,
0.25
],
[
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0.5,
0
],
[
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0.5,
0
],
[
0.5,
0,
0.8203880190849304
],
[
0,
0.8203... | {
"a": 5.934793949127197,
"b": 5.934793949127197,
"c": 5.934793949127197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 208 | AsH3 | hard_negative | false | null | 0 | 0.726922 | 0.726922 | true | [
"metallic"
] | null |
mp-1008902 | [
"Sb",
"Lu"
] | [
71,
71,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.7114269733428955
],
[
0.25,
0.25,
0.2885729968547821
],
[
0.25,
0.75,
0.7114269733428955
],
[
0.75,
0.75,
0.2885729968547821
]
] | {
"a": 3.2857859134674072,
"b": 6.310093879699707,
"c": 8.628783226013184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | LuSb2 | hard_negative | false | null | 0 | 0.42455 | -0.397594 | true | [
"metallic"
] | null |
mp-1018112 | [
"Y",
"Sb"
] | [
39,
39,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.6737650036811829
],
[
0.25,
0.25,
0.32623499631881714
],
[
0.25,
0.75,
0.6737650036811829
],
[
0.75,
0.75,
0.32623499631881714
]
] | {
"a": 3.602508068084717,
"b": 6.370029926300049,
"c": 7.516455173492432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | YSb2 | hard_negative | false | null | 0 | 0.495592 | -0.428645 | true | [
"metallic"
] | null |
mp-1018120 | [
"Sb",
"Tm"
] | [
69,
69,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.6790170073509216
],
[
0.25,
0.25,
0.32098299264907837
],
[
0.25,
0.75,
0.6790170073509216
],
[
0.75,
0.75,
0.32098299264907837
]
] | {
"a": 3.530683994293213,
"b": 6.2610039710998535,
"c": 7.630791187286377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | TmSb2 | hard_negative | false | null | 0 | 0.4577 | -0.403848 | true | [
"metallic"
] | null |
mp-1018127 | [
"Sb",
"Tb"
] | [
65,
65,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.6730390191078186
],
[
0.25,
0.25,
0.3269610106945038
],
[
0.25,
0.75,
0.6730390191078186
],
[
0.75,
0.75,
0.3269610106945038
]
] | {
"a": 3.5790600776672363,
"b": 6.389641761779785,
"c": 7.529046058654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | TbSb2 | hard_negative | false | null | 0 | 0.554671 | -0.37101 | true | [
"metallic"
] | null |
mp-1018158 | [
"Sb",
"Dy"
] | [
66,
66,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.6743260025978088
],
[
0.25,
0.25,
0.32567399740219116
],
[
0.25,
0.75,
0.6743260025978088
],
[
0.75,
0.75,
0.32567399740219116
]
] | {
"a": 3.5758800506591797,
"b": 6.32224178314209,
"c": 7.546370029449463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | DySb2 | hard_negative | false | null | 0 | 0.544174 | -0.325575 | true | [
"metallic"
] | null |
mp-1018159 | [
"Sb",
"Er"
] | [
68,
68,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.6780189871788025
],
[
0.25,
0.25,
0.3219810128211975
],
[
0.25,
0.75,
0.6780189871788025
],
[
0.75,
0.75,
0.3219810128211975
]
] | {
"a": 3.5393080711364746,
"b": 6.297674179077148,
"c": 7.604628086090088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | ErSb2 | hard_negative | false | null | 0 | 0.467873 | -0.406176 | true | [
"metallic"
] | null |
mp-1080639 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
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],
[
0.3875011205673218,
0.8004494309425354,
0.6808803677558899
],
[
0.6124988794326782,
0.8004494309425354,
0.3191196322441101
],
[
0.6124988794326782,
0.1995505392551422,
0.6808803677558899
]... | {
"a": 17.317646026611328,
"b": 21.151256561279297,
"c": 23.503536224365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | CeSe2 | general_inorganic | false | null | 0.6849 | 0.528184 | -1.410944 | false | null | null |
mp-1200685 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
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14,
14,
14,
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14,
14,
14,
8,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
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0.20093749463558197,
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],
[
0.3876954913139343,
0.7990624904632568,
0.682712972164154
],
[
0.6123045086860657,
0.7990624904632568,
0.31728699803352356
],
[
0.6123045086860657,
0.20093749463558197,
0.682712972164154
... | {
"a": 10.317547798156738,
"b": 12.734662055969238,
"c": 14.168736457824707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | SiO2 | general_inorganic | false | null | 5.6843 | 0.106616 | -3.166215 | false | [
"oxide",
"silicate"
] | null |
mp-1216836 | [
"V",
"As"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 62 | 2 | [
[
0.0008350000134669244,
0.2507070004940033,
0.2473369985818863
],
[
0.5008350014686584,
0.2492929995059967,
0.7526630163192749
],
[
0.49916499853134155,
0.2492929995059967,
0.2473369985818863
],
[
0.9991649985313416,
0.2507070004940033,
0.7526630163192749... | {
"a": 4.854467868804932,
"b": 13.327447891235352,
"c": 13.360442161560059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | V20As11 | hard_negative | false | null | 0 | 0.049085 | -0.528958 | true | [
"metallic"
] | null |
mp-1218972 | [
"Sn",
"Sb"
] | [
50,
50,
50,
50,
50,
50,
51,
51
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.7479082942008972
],
[
0.75,
0.25,
0.2520916759967804
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.7479082942008972
],
[
0.25,
0.75,
0.2520916759967804
],
[
0.5,
0,
0
],
[
0,
... | {
"a": 3.1746180057525635,
"b": 8.393925666809082,
"c": 8.396402359008789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | Sn3Sb | hard_negative | false | null | 0 | 0.1218 | 0.1218 | true | [
"metallic"
] | null |
mp-1223650 | [
"In",
"Hg"
] | [
49,
49,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.7492240071296692
],
[
0.25,
0.75,
0.2507759928703308
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.7492240071296692
],
[
0.75,
0.25,
0.2507... | {
"a": 3.7713260650634766,
"b": 5.33258581161499,
"c": 11.379476547241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | InHg3 | hard_negative | false | null | 0 | 0.018781 | 0.013583 | true | [
"metallic"
] | null |
mp-1223901 | [
"In",
"Bi"
] | [
49,
49,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.7605500221252441
],
[
0.75,
0.25,
0.23944999277591705
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.7605500221252441
],
[
0.25,
0.75,
0.239... | {
"a": 3.3189218044281006,
"b": 8.838825225830078,
"c": 8.678064346313477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | InBi3 | hard_negative | false | null | 0 | 0.099948 | 0.064154 | true | [
"metallic"
] | null |
mp-24082 | [
"H",
"Ta"
] | [
73,
73,
73,
73,
1,
1
] | 6 | 2 | [
[
0.25,
0.25,
0.2645697593688965
],
[
0.25,
0.75,
0.7354302406311035
],
[
0.75,
0.75,
0.2645697593688965
],
[
0.75,
0.25,
0.7354302406311035
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 3.4409902095794678,
"b": 4.742938041687012,
"c": 4.758569240570068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | Ta2H | hard_negative | false | null | 0 | 0 | -0.176831 | true | [
"metallic"
] | null |
mp-695817 | [
"F",
"Sc"
] | [
21,
21,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.18671399354934692
],
[
0.25,
0.25,
0.8132860064506531
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.18671399354934692
],
[
0.75,
0.75,
0.8132860064506531
],
[
0,
... | {
"a": 3.6389999389648438,
"b": 7.039388179779053,
"c": 3.440253973007202,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | ScF3 | general_inorganic | false | null | 1.8038 | 0.863898 | -3.353968 | false | [
"halide"
] | null |
mp-7925 | [
"Sb",
"Ho"
] | [
67,
67,
51,
51,
51,
51
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.32168999314308167
],
[
0.75,
0.25,
0.678309977054596
],
[
0.75,
0.75,
0.32168999314308167
],
[
0.25,
0.75,
0.678309977054596
]
] | {
"a": 3.5546939373016357,
"b": 6.26151180267334,
"c": 7.658103942871094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | HoSb2 | hard_negative | false | null | 0 | 0.536073 | -0.358926 | true | [
"metallic"
] | null |
mp-976920 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 68 | 2 | [
[
0.1261056810617447,
0.5876457095146179,
0.3732573390007019
],
[
0.8738943338394165,
0.4123542606830597,
0.3732573390007019
],
[
0.1261056810617447,
0.4123542606830597,
0.6267426609992981
],
[
0.8738943338394165,
0.5876457095146179,
0.6267426609992981
]... | {
"a": 9.202736854553223,
"b": 11.07843017578125,
"c": 9.313899040222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | Ni9S8 | hard_negative | false | null | 0 | 0 | -0.61098 | true | [
"sulfide",
"metallic"
] | null |
mp-638049 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
... | 144 | 2 | [
[
0.375,
0.9958069920539856,
0.2458070069551468
],
[
0.7458069920539856,
0.125,
0.00419300002977252
],
[
0.4958069920539856,
0.7458069920539856,
0.375
],
[
0.00419300002977252,
0.7458069920539856,
0.125
],
[
0.2541930079460144,
0.875,
0.004... | {
"a": 11.5665922164917,
"b": 11.5665922164917,
"c": 11.5665922164917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 210 | SiO2 | hard_negative | false | null | 0 | 1.744761 | -1.528071 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-558598 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.8734620213508606,
0.25,
0.6265379786491394
],
[
0.25,
0.3734619915485382,
0.1265379935503006
],
[
0.25,
0.6265379786491394,
0.8734620213508606
],
[
0.1265379935503006,
0.25,
0.3734619915485382
],
[
0.3734619915485382,
0.25,
0.8734620213... | {
"a": 10.763819694519043,
"b": 10.763819694519043,
"c": 10.763819694519043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 211 | SiO2 | hard_negative | false | null | 0 | 1.818577 | -1.454255 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-1102647 | [
"C",
"Na"
] | [
11,
11,
11,
11,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | 2 | [
[
0.375,
0.875,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.6485260128974915,
0.14852599799633026,
0.35147398710250854
],
[
0.35147398710250854,
0.6485260128974915,
0.1485259979963... | {
"a": 4.622103214263916,
"b": 4.622103214263916,
"c": 4.622103214263916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 212 | NaC2 | hard_negative | false | null | 0 | 1.140742 | 1.140742 | true | [
"metallic"
] | null |
mp-496 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.8280383944511414,
0.8280383944511414,
0.8280383944511414
],
[
0.5780383944511414,
0.9219616055488586,
0.0780383720993995... | {
"a": 6.543415069580078,
"b": 6.543415069580078,
"c": 6.543415069580078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 212 | SrSi2 | hard_negative | false | null | 0 | 0 | -0.407719 | true | [
"metallic"
] | null |
mp-510746 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 2 | [
[
0.9969199895858765,
0.9969199895858765,
0.9969199895858765
],
[
0.0030799999367445707,
0.49691998958587646,
0.5030800104141235
],
[
0.13523299992084503,
0.11476700007915497,
0.625
],
[
0.11476700007915497,
0.625,
0.13523299992084503
],
[
0.125,
... | {
"a": 8.419666290283203,
"b": 8.419666290283203,
"c": 8.419666290283203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 212 | Fe5O8 | hard_negative | false | null | 0 | 0.163452 | -1.477982 | true | [
"oxide",
"metallic"
] | null |
mp-542730 | [
"C",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 60 | 2 | [
[
0.37816599011421204,
0.37816599011421204,
0.37816599011421204
],
[
0.12816600501537323,
0.37183400988578796,
0.6281660199165344
],
[
0.6281660199165344,
0.12816600501537323,
0.37183400988578796
],
[
0.37183400988578796,
0.6281660199165344,
0.128166005015... | {
"a": 8.334875106811523,
"b": 8.334875106811523,
"c": 8.334875106811523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 212 | V8C7 | hard_negative | false | null | 0 | 0.007178 | -0.614048 | true | [
"metallic"
] | null |
mp-571066 | [
"K",
"Sn"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 124 | 2 | [
[
0.625,
0.1896519958972931,
0.06034800037741661
],
[
0.06034800037741661,
0.625,
0.1896519958972931
],
[
0.875,
0.8103479743003845,
0.5603479743003845
],
[
0.8103479743003845,
0.5603479743003845,
0.875
],
[
0.1896519958972931,
0.06034800037741... | {
"a": 16.612281799316406,
"b": 16.612281799316406,
"c": 16.612281799316406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 212 | K6Sn25 | hard_negative | false | null | 0.0203 | 0.005425 | -0.140151 | false | null | null |
mp-7275 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.8325859308242798,
0.8325859308242798,
0.8325859308242798
],
[
0.5825859308242798,
0.9174140691757202,
0.0825859382748603... | {
"a": 6.7601823806762695,
"b": 6.7601823806762695,
"c": 6.7601823806762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 212 | BaSi2 | hard_negative | false | null | 0 | 0.02983 | -0.283063 | true | [
"metallic"
] | null |
mp-1180309 | [
"Al",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20 | 2 | [
[
0.17857080698013306,
0.8214291930198669,
0.32142919301986694
],
[
0.32142919301986694,
0.17857080698013306,
0.8214291930198669
],
[
0.8214291930198669,
0.32142919301986694,
0.17857080698013306
],
[
0.6785708069801331,
0.6785708069801331,
0.67857080698013... | {
"a": 6.333471298217773,
"b": 6.333471298217773,
"c": 6.333471298217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | Mn2Al3 | hard_negative | false | null | 0 | 0.028598 | -0.245704 | true | [
"metallic"
] | null |
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