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-1188500 | [
"Nb",
"Au"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
79,
79,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0.808260977268219,
0.941739022731781,
0.375
],
[
0.691739022731781,
0.058260999619960785,
0.875
],
[
0.19173899292945862,
0.4417389929294586,
0.125
],
[
0.3082610070705414,
0.558260977268219,
0.625
],
[
0.941739022731781,
0.375,
0.8082609... | {
"a": 7.136591911315918,
"b": 7.136591911315918,
"c": 7.136591911315918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | Nb3Au2 | hard_negative | false | null | 0 | 0.122593 | -0.06309 | true | [
"metallic"
] | null |
mp-1189774 | [
"V",
"Ga"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31
] | 20 | 2 | [
[
0.793408989906311,
0.956591010093689,
0.375
],
[
0.706591010093689,
0.04340900108218193,
0.875
],
[
0.20659099519252777,
0.45659101009368896,
0.125
],
[
0.29340898990631104,
0.543408989906311,
0.625
],
[
0.956591010093689,
0.375,
0.793408... | {
"a": 6.54621696472168,
"b": 6.54621696472168,
"c": 6.54621696472168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | V3Ga2 | hard_negative | false | null | 0 | 0.091089 | -0.158244 | true | [
"metallic"
] | null |
mp-16094 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
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,
... | 124 | 2 | [
[
0.18873700499534607,
0.18873700499534607,
0.18873700499534607
],
[
0.43873700499534607,
0.06126299872994423,
0.9387369751930237
],
[
0.9387369751930237,
0.43873700499534607,
0.06126299872994423
],
[
0.06126299872994423,
0.9387369751930237,
0.438737004995... | {
"a": 14.166191101074219,
"b": 14.166191101074219,
"c": 14.166191101074219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | Ba6Si25 | hard_negative | false | null | 0.0432 | 0 | -0.185902 | false | null | null |
mp-569965 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 124 | 2 | [
[
0.5593535900115967,
0.5593535900115967,
0.5593535900115967
],
[
0.8100506663322449,
0.06005065143108368,
0.125
],
[
0.9399493336677551,
0.625,
0.6899493336677551
],
[
0.059353601187467575,
0.9406464099884033,
0.4406464099884033
],
[
0.06005065143... | {
"a": 14.827301979064941,
"b": 14.827301979064941,
"c": 14.827301979064941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | Ba6Ge25 | hard_negative | false | null | 0.0823 | 0.023061 | -0.284829 | false | null | null |
mp-625 | [
"Mg",
"Ru"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] | 20 | 2 | [
[
0.625,
0.2939273715019226,
0.5439273715019226
],
[
0.7060726284980774,
0.043927378952503204,
0.875
],
[
0.5439273715019226,
0.625,
0.2939273715019226
],
[
0.9560726284980774,
0.375,
0.7939273715019226
],
[
0.2939273715019226,
0.54392737150192... | {
"a": 6.905353546142578,
"b": 6.905353546142578,
"c": 6.905353546142578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | Mg3Ru2 | hard_negative | false | null | 0 | 0 | -0.125169 | true | [
"metallic"
] | null |
mp-639789 | [
"Fe",
"Re"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 20 | 2 | [
[
0.6893664002418518,
0.3106336295604706,
0.8106335997581482
],
[
0.8106335997581482,
0.6893664002418518,
0.3106336295604706
],
[
0.3106336295604706,
0.8106335997581482,
0.6893664002418518
],
[
0.18936637043952942,
0.18936637043952942,
0.18936637043952942
... | {
"a": 6.430206298828125,
"b": 6.430206298828125,
"c": 6.430206298828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 213 | Fe2Re3 | hard_negative | false | null | 0 | 0 | -0.009121 | true | [
"metallic"
] | null |
mp-1094056 | [
"Si",
"Ge"
] | [
14,
14,
14,
14,
14,
14,
14,
32
] | 8 | 2 | [
[
0.25261521339416504,
0.25261521339416504,
0.25261521339416504
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.747384786605835,
0.25261521339416504,
0.747384786605835
],
[
0.747384786605835,
0.747384786605835,
0.2... | {
"a": 5.465394973754883,
"b": 5.465394973754883,
"c": 5.465394973754883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Si7Ge | general_inorganic | false | null | 0.4267 | 0.003199 | 0.003199 | false | null | null |
mp-1094094 | [
"O",
"Ni"
] | [
28,
28,
28,
28,
28,
8,
8,
8,
8
] | 9 | 2 | [
[
0.7171549797058105,
0.7171549797058105,
0.7171549797058105
],
[
0.28284499049186707,
0.28284499049186707,
0.7171549797058105
],
[
0.28284499049186707,
0.7171549797058105,
0.28284499049186707
],
[
0.7171549797058105,
0.28284499049186707,
0.282844990491867... | {
"a": 4.559518814086914,
"b": 4.559518814086914,
"c": 4.559518814086914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ni5O4 | hard_negative | false | null | 0 | 0.808917 | -0.273826 | true | [
"oxide",
"metallic"
] | null |
mp-1095030 | [
"B",
"C"
] | [
5,
6,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.7452210187911987,
0.7452210187911987,
0.25477901101112366
],
[
0.7452210187911987,
0.25477901101112366,
0.7452210187911987
],
[
0.25477901101112366,... | {
"a": 3.6201529502868652,
"b": 3.6201529502868652,
"c": 3.6201529502868652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | BC7 | hard_negative | false | null | 0 | 0.281718 | 0.261316 | true | [
"metallic"
] | null |
mp-1101754 | [
"H",
"Ti"
] | [
22,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1
] | 11 | 2 | [
[
0.25423088669776917,
0.7457690834999084,
0.7457690834999084
],
[
0.7457690834999084,
0.25423088669776917,
0.7457690834999084
],
[
0.7457690834999084,
0.7457690834999084,
0.25423088669776917
],
[
0.25423088669776917,
0.25423088669776917,
0.254230886697769... | {
"a": 4.387012481689453,
"b": 4.387012481689453,
"c": 4.387012481689453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ti4H7 | hard_negative | false | null | 0 | 0.001086 | -0.510292 | true | [
"metallic"
] | null |
mp-1181291 | [
"O",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.8555390238761902,
0.8555390238761902,
0.1444610059261322
],
[
0.8555390238761902,
0.1444610059261322,
0.8555390238761902
],
[
0.1444610059261322,
0.8555390238761902,
0.8555390238761902
],
[
0.1444610059261322,
0.1444610059261322,
0.1444610059261322
]... | {
"a": 7.73032808303833,
"b": 7.73032808303833,
"c": 7.73032808303833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ge7O23 | hard_negative | false | null | 0 | 0.713171 | -0.796488 | true | [
"oxide",
"metallic"
] | null |
mp-1197621 | [
"Cu",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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,
29,
29,
29,
29
] | 52 | 2 | [
[
0.8768641948699951,
0.8768641948699951,
0.12313580513000488
],
[
0.8768641948699951,
0.12313580513000488,
0.8768641948699951
],
[
0.12313580513000488,
0.8768641948699951,
0.8768641948699951
],
[
0.12313580513000488,
0.12313580513000488,
0.123135805130004... | {
"a": 8.64924430847168,
"b": 8.64924430847168,
"c": 8.64924430847168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ga4Cu9 | hard_negative | false | null | 0 | 0 | -0.119858 | true | [
"metallic"
] | null |
mp-1198296 | [
"Al",
"Ru"
] | [
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,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
44,
44,
44,
44
] | 52 | 2 | [
[
0.4465849995613098,
0.1971450001001358,
0.8028550148010254
],
[
0.1971450001001358,
0.1971450001001358,
0.5534150004386902
],
[
0.1971450001001358,
0.4465849995613098,
0.8028550148010254
],
[
0.4465849995613098,
0.8028550148010254,
0.1971450001001358
]... | {
"a": 9.494502067565918,
"b": 9.494502067565918,
"c": 9.494502067565918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Al12Ru | hard_negative | false | null | 0 | 0.132496 | -0.057679 | true | [
"metallic"
] | null |
mp-1205133 | [
"Ti",
"In"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 52 | 2 | [
[
0.4819659888744354,
0.8317729830741882,
0.16822700202465057
],
[
0.8317729830741882,
0.8317729830741882,
0.5180339813232422
],
[
0.8317729830741882,
0.4819659888744354,
0.16822700202465057
],
[
0.4819659888744354,
0.16822700202465057,
0.8317729830741882
... | {
"a": 10.012149810791016,
"b": 10.012149810791016,
"c": 10.012149810791016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ti8In5 | hard_negative | false | null | 0 | 0.030344 | -0.102393 | true | [
"metallic"
] | null |
mp-1232376 | [
"Mg",
"Ge"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.3754979968070984,
0.8737199902534485,
0.3754979968070984
],
[
0.3754979968070984,
0.3754979968070984,
0.8737199902534485
],
[
0.8737199902534485,
0.3754979968070984,
0.3754979... | {
"a": 8.15263557434082,
"b": 8.15263557434082,
"c": 8.15263557434082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Mg19Ge5 | hard_negative | false | null | 0 | 0.32095 | 0.106015 | true | [
"metallic"
] | null |
mp-1238814 | [
"H",
"N"
] | [
1,
1,
1,
1,
7
] | 5 | 2 | [
[
0.15435999631881714,
0.15435999631881714,
0.8456400036811829
],
[
0.15435999631881714,
0.8456400036811829,
0.15435999631881714
],
[
0.8456400036811829,
0.15435999631881714,
0.15435999631881714
],
[
0.8456400036811829,
0.8456400036811829,
0.84564000368118... | {
"a": 3.933698892593384,
"b": 3.933698892593384,
"c": 3.933698892593384,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | H4N | hard_negative | false | null | 0 | 0.324511 | 0.045376 | true | [
"metallic"
] | null |
mp-1246 | [
"C",
"Fe"
] | [
26,
26,
26,
26,
6
] | 5 | 2 | [
[
0.26923099160194397,
0.26923099160194397,
0.26923099160194397
],
[
0.7307689785957336,
0.26923099160194397,
0.7307689785957336
],
[
0.7307689785957336,
0.7307689785957336,
0.26923099160194397
],
[
0.26923099160194397,
0.7307689785957336,
0.73076897859573... | {
"a": 3.8415470123291016,
"b": 3.8415470123291016,
"c": 3.8415470123291016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Fe4C | hard_negative | false | null | 0 | 0.515766 | 0.515766 | true | [
"metallic"
] | null |
mp-1246371 | [
"Cu",
"As"
] | [
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,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 52 | 2 | [
[
0.329010009765625,
0.670989990234375,
0.670989990234375
],
[
0.6435989737510681,
0,
0
],
[
0,
0,
0.3564009964466095
],
[
0,
0,
0.6435989737510681
],
[
0,
0.6435989737510681,
0
],
[
0,
0.3564009964466095,
0
],
[
0.8... | {
"a": 8.990564346313477,
"b": 8.990564346313477,
"c": 8.990564346313477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Cu9As4 | hard_negative | false | null | 0 | 0.108183 | 0.108183 | true | [
"metallic"
] | null |
mp-12541 | [
"Ca",
"Hg"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 52 | 2 | [
[
0.8085880279541016,
0.4638260006904602,
0.19141200184822083
],
[
0.4638260006904602,
0.19141200184822083,
0.8085880279541016
],
[
0.5361739993095398,
0.8085880279541016,
0.8085880279541016
],
[
0.8658239841461182,
0.13417600095272064,
0.8658239841461182
... | {
"a": 11.125389099121094,
"b": 11.125389099121094,
"c": 11.125389099121094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ca4Hg9 | hard_negative | false | null | 0 | 0.032498 | -0.455987 | true | [
"metallic"
] | null |
mp-2012783 | [
"F",
"Mn"
] | [
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
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],
[
0.7364282608032227,
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0.26357170939445496
],
[
0.7661726474761963... | {
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"b": 5.165118217468262,
"c": 5.165118217468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | MnF2 | general_inorganic | false | null | 3.0911 | 0.020428 | -2.946539 | false | [
"halide"
] | null |
mp-21975 | [
"Ag",
"In"
] | [
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49,
49,
49,
49,
49,
49,
49,
49,
49,
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47,
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 52 | 2 | [
[
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[
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[
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0.8099930882453918... | {
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"b": 9.939786911010742,
"c": 9.939786911010742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | In4Ag9 | hard_negative | false | null | 0 | 0 | -0.054241 | true | [
"metallic"
] | null |
mp-504760 | [
"Li",
"Pb"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 52 | 2 | [
[
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],
[
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[
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],
[
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0.88853502273559... | {
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"c": 10.110054969787598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Li10Pb3 | hard_negative | true | 40 | 0 | 0.098659 | -0.221232 | true | [
"li",
"metallic"
] | null |
mp-568505 | [
"C",
"As"
] | [
33,
33,
33,
33,
6,
6,
6
] | 7 | 2 | [
[
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0.2718290090560913,
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[
0.2718290090560913,
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[
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0.2718290090560913
],
[
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0.7281709909439087,
0.7281709909439087
]... | {
"a": 4.608254909515381,
"b": 4.608254909515381,
"c": 4.608254909515381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | As4C3 | hard_negative | false | null | 0 | 0.87313 | 0.87313 | true | [
"metallic"
] | null |
mp-569600 | [
"Ge",
"As"
] | [
32,
32,
32,
33,
33,
33,
33
] | 7 | 2 | [
[
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0,
0.5
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[
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0,
0
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[
0,
0.5,
0
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[
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],
[
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0.7206873297691345
],
[
0.2793126702308655,
0.7206873297691345,
0.2793126... | {
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"c": 5.464055061340332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ge3As4 | general_inorganic | false | null | 0.1621 | 0.054483 | -0.006724 | false | null | null |
mp-570377 | [
"As",
"Sn"
] | [
50,
50,
50,
33,
33,
33,
33
] | 7 | 2 | [
[
0,
0,
0.5
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[
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[
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[
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],
[
0.28429460525512695,
0.28429460525512695,
0.715... | {
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"c": 5.819199085235596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Sn3As4 | hard_negative | false | null | 0 | 0 | -0.064334 | true | [
"metallic"
] | null |
mp-570744 | [
"Si",
"As"
] | [
14,
14,
14,
33,
33,
33,
33
] | 7 | 2 | [
[
0,
0,
0.5
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[
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0,
0
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[
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0
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[
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0.2762223184108734
],
[
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0.2762223184108734,
0.723777711... | {
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"c": 5.328939914703369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Si3As4 | general_inorganic | false | null | 0.4047 | 0.068426 | -0.046793 | false | null | null |
mp-571436 | [
"Sn",
"I"
] | [
50,
53,
53,
53,
53
] | 5 | 2 | [
[
0,
0,
0
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[
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0.7562189698219299
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[
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],
[
0.24378105998039246,
0.24378105998... | {
"a": 6.363600254058838,
"b": 6.363600254058838,
"c": 6.363600254058838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | SnI4 | general_inorganic | false | null | 1.5183 | 0.027996 | -0.649356 | false | [
"halide"
] | null |
mp-571653 | [
"C",
"N"
] | [
6,
6,
6,
7,
7,
7,
7
] | 7 | 2 | [
[
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0,
0.5
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[
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[
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[
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],
[
0.24568699300289154,
0.7543129920959473,
0.2456... | {
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"b": 3.4567649364471436,
"c": 3.4567649364471436,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | C3N4 | general_inorganic | false | null | 2.4768 | 0.498118 | 0.498118 | false | null | null |
mp-593 | [
"Al",
"Cu"
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 2 | [
[
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],
[
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],
[
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],
[
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0.8796327710151672,
0.87963277101516... | {
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"c": 8.617730140686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Al4Cu9 | hard_negative | false | null | 0 | 0 | -0.233102 | true | [
"metallic"
] | null |
mp-680545 | [
"In",
"Au"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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79,
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79,
79,
79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 52 | 2 | [
[
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],
[
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[
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],... | {
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"b": 10.077536582946777,
"c": 10.077536582946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | In4Au9 | hard_negative | false | null | 0 | 0.019376 | -0.158687 | true | [
"metallic"
] | null |
mp-683917 | [
"Cu",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 52 | 2 | [
[
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[
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],
[
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[
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0.12692999839782715,
0.873070001602172... | {
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"b": 9.187767028808594,
"c": 9.187767028808594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | In4Cu9 | hard_negative | false | null | 0 | 0.023329 | -0.009417 | true | [
"metallic"
] | null |
mp-731900 | [
"O",
"Ge"
] | [
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32,
32,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 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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0.8635... | {
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"b": 7.852403163909912,
"c": 7.852403163909912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ge7O16 | hard_negative | false | null | 0 | 0.310774 | -1.658347 | true | [
"oxide",
"metallic"
] | null |
mp-10013 | [
"S",
"Sn"
] | [
50,
50,
50,
50,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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[
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[
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0.25
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[
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]
] | {
"a": 6.5302839279174805,
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"c": 6.5302839279174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SnS | general_inorganic | false | null | 0.1654 | 0.278386 | -0.193695 | false | [
"sulfide"
] | null |
mp-1001789 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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0,
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[
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[
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[
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[
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0.25
],
[
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]
] | {
"a": 4.634836196899414,
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"c": 4.634836196899414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | IrC | hard_negative | false | null | 0 | 0.531919 | 0.531919 | true | [
"metallic"
] | null |
mp-1001826 | [
"N",
"V"
] | [
23,
23,
23,
23,
7,
7,
7,
7
] | 8 | 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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[
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0.25
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[
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0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.439126014709473,
"b": 4.439126014709473,
"c": 4.439126014709473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | VN | hard_negative | false | null | 0 | 0.325252 | -1.027276 | true | [
"metallic"
] | null |
mp-1001828 | [
"N",
"W"
] | [
74,
74,
74,
74,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
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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0.25
],
[
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0.75
]
] | {
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"c": 4.673962116241455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | WN | hard_negative | false | null | 0 | 0.557961 | 0.09354 | true | [
"metallic"
] | null |
mp-1001833 | [
"In",
"Bi"
] | [
49,
49,
49,
49,
83,
83,
83,
83
] | 8 | 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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[
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[
0.25,
0.25,
0.25
],
[
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]
] | {
"a": 6.76707649230957,
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"c": 6.76707649230957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | InBi | hard_negative | false | null | 0 | 0 | -0.071587 | true | [
"metallic"
] | null |
mp-1001837 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
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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[
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]
] | {
"a": 5.4305100440979,
"b": 5.4305100440979,
"c": 5.4305100440979,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MoP | hard_negative | false | null | 0 | 0.894262 | 0.19826 | true | [
"metallic"
] | null |
mp-1001916 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
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[
0,
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0.5
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[
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[
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[
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[
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],
[
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]
] | {
"a": 4.90964412689209,
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"c": 4.90964412689209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfN | hard_negative | false | null | 0 | 0.272691 | -1.709787 | true | [
"metallic"
] | null |
mp-1002124 | [
"C",
"Hf"
] | [
72,
72,
72,
72,
6,
6,
6,
6
] | 8 | 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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"b": 5.042610168457031,
"c": 5.042610168457031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfC | general_inorganic | false | null | 0.2957 | 0.641422 | -0.481474 | false | null | null |
mp-1002164 | [
"C",
"Ge"
] | [
32,
32,
32,
32,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0
],
[
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],
[
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[
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0.75,
0.75
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] | {
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"c": 4.604154109954834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GeC | general_inorganic | false | null | 1.6581 | 0.438373 | 0.438373 | false | null | null |
mp-1002181 | [
"N",
"Tc"
] | [
43,
43,
43,
43,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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0,
0.5
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[
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[
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[
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0.25,
0.25
],
[
0.75,
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0.75
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] | {
"a": 4.590794086456299,
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"c": 4.590794086456299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TcN | hard_negative | false | null | 0 | 0.094719 | -0.08 | true | [
"metallic"
] | null |
mp-1002184 | [
"B",
"Tc"
] | [
43,
43,
43,
43,
5,
5,
5,
5
] | 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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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.734233856201172,
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"c": 4.734233856201172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TcB | hard_negative | false | null | 0 | 1.105685 | 0.689442 | true | [
"metallic"
] | null |
mp-1002209 | [
"N",
"Re"
] | [
75,
75,
75,
75,
7,
7,
7,
7
] | 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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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.622086048126221,
"b": 4.622086048126221,
"c": 4.622086048126221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ReN | hard_negative | false | null | 0 | 0.450041 | 0.390726 | true | [
"metallic"
] | null |
mp-1002219 | [
"Sb",
"Tl"
] | [
81,
81,
81,
81,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
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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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[
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0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.791999816894531,
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"c": 6.791999816894531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TlSb | hard_negative | false | null | 0 | 0.071025 | 0.056416 | true | [
"metallic"
] | null |
mp-1006880 | [
"B",
"Bi"
] | [
83,
83,
83,
83,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.25,
0.75
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[
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0.25
],
[
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0.25
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[
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[
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.542379856109619,
"b": 5.542379856109619,
"c": 5.542379856109619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BiB | hard_negative | false | null | 0.0922 | 0.821303 | 0.821303 | false | null | null |
mp-1006882 | [
"C",
"Cd"
] | [
48,
48,
48,
48,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
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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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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.186666011810303,
"b": 5.186666011810303,
"c": 5.186666011810303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CdC | hard_negative | false | null | 0 | 2.108579 | 2.108579 | true | [
"metallic"
] | null |
mp-1007770 | [
"As",
"Tl"
] | [
81,
81,
81,
81,
33,
33,
33,
33
] | 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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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.360000133514404,
"b": 6.360000133514404,
"c": 6.360000133514404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TlAs | hard_negative | false | null | 0 | 0.116687 | 0.116687 | true | [
"metallic"
] | null |
mp-1007776 | [
"P",
"Tl"
] | [
81,
81,
81,
81,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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0,
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[
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[
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0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.119999885559082,
"b": 6.119999885559082,
"c": 6.119999885559082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TlP | hard_negative | false | null | 0 | 0.234727 | 0.208132 | true | [
"metallic"
] | null |
mp-1007778 | [
"N",
"Tl"
] | [
81,
81,
81,
81,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
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0
],
[
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[
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0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.271999835968018,
"b": 5.271999835968018,
"c": 5.271999835968018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TlN | hard_negative | false | null | 0 | 0.733739 | 0.733739 | true | [
"metallic"
] | null |
mp-1008223 | [
"Ca",
"Se"
] | [
20,
20,
20,
20,
34,
34,
34,
34
] | 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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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.599999904632568,
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"c": 6.599999904632568,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CaSe | general_inorganic | false | null | 3.1661 | 0.258026 | -2.057932 | false | null | null |
mp-1008558 | [
"N",
"Au"
] | [
79,
79,
79,
79,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.982476234436035,
"b": 4.982476234436035,
"c": 4.982476234436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AuN | hard_negative | false | null | 0 | 1.540296 | 1.540296 | true | [
"metallic"
] | null |
mp-1008635 | [
"C",
"W"
] | [
74,
74,
74,
74,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.709383964538574,
"b": 4.709383964538574,
"c": 4.709383964538574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | WC | hard_negative | false | null | 0 | 0.672877 | 0.519336 | true | [
"metallic"
] | null |
mp-1008688 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
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0.75,
0.25
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[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
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0.25
],
... | {
"a": 6.500999927520752,
"b": 6.500999927520752,
"c": 6.500999927520752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ti2Sn | hard_negative | false | null | 0 | 0.601375 | 0.235038 | true | [
"metallic"
] | null |
mp-1008689 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
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[
0,
0.5,
0.5
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[
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0.25
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[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 6.144237995147705,
"b": 6.144237995147705,
"c": 6.144237995147705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ti2Si | hard_negative | false | null | 0 | 0.967654 | 0.265851 | true | [
"metallic"
] | null |
mp-1008702 | [
"Ti",
"In"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
49,
49,
49,
49
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
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[
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0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 6.510126113891602,
"b": 6.510126113891602,
"c": 6.510126113891602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ti2In | hard_negative | false | null | 0 | 0.668411 | 0.538597 | true | [
"metallic"
] | null |
mp-1008726 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
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[
0,
0.5,
0.5
],
[
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0.75,
0.25
],
[
0.5,
0,
0.5
],
[
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],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 6.230999946594238,
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"c": 6.230999946594238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ti2Ga | hard_negative | false | null | 0 | 0.827383 | 0.4246 | true | [
"metallic"
] | null |
mp-1008727 | [
"Ti",
"Ge"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
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[
0,
0.5,
0.5
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[
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[
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[
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[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 6.20891809463501,
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"c": 6.20891809463501,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ti2Ge | hard_negative | false | null | 0 | 0.84876 | 0.189334 | true | [
"metallic"
] | null |
mp-1008753 | [
"Al",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
13,
13
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
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[
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[
0.5,
0,
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[
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[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
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],
... | {
"a": 6.309999942779541,
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"c": 6.309999942779541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Ti2Al | hard_negative | false | null | 0 | 0.894243 | 0.547111 | true | [
"metallic"
] | null |
mp-1008875 | [
"Mn",
"Sb"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
51,
51,
51,
51
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
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[
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[
0.5,
0,
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[
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[
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0
],
[
0.75,
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0.75
],
[
0.25,
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],
... | {
"a": 6.007584095001221,
"b": 6.007584095001221,
"c": 6.007584095001221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Mn2Sb | hard_negative | false | null | 0 | 0.321307 | 0.105897 | true | [
"metallic"
] | null |
mp-1008912 | [
"C",
"Ag"
] | [
47,
47,
47,
47,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
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],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.947199821472168,
"b": 4.947199821472168,
"c": 4.947199821472168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AgC | hard_negative | false | null | 0 | 2.258682 | 2.258682 | true | [
"metallic"
] | null |
mp-1008920 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
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0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
... | {
"a": 5.461917877197266,
"b": 5.461917877197266,
"c": 5.461917877197266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Mn2Ge | hard_negative | false | null | 0 | 0.229077 | 0.13289 | true | [
"metallic"
] | null |
mp-1008921 | [
"N",
"Cd"
] | [
48,
48,
48,
48,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.1461381912231445,
"b": 5.1461381912231445,
"c": 5.1461381912231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CdN | hard_negative | false | null | 0 | 0.941911 | 0.941911 | true | [
"metallic"
] | null |
mp-1008926 | [
"Cr",
"Te"
] | [
24,
24,
24,
24,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.243659973144531,
"b": 6.243659973144531,
"c": 6.243659973144531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CrTe | hard_negative | false | null | 0 | 0.300417 | -0.087501 | true | [
"metallic"
] | null |
mp-1008987 | [
"N",
"Ir"
] | [
77,
77,
77,
77,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.645932197570801,
"b": 4.645932197570801,
"c": 4.645932197570801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | IrN | hard_negative | false | null | 0 | 0.576253 | 0.576253 | true | [
"metallic"
] | null |
mp-1009130 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 4.230937957763672,
"b": 4.230937957763672,
"c": 4.230937957763672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnN | hard_negative | false | null | 0.0839 | 0.015086 | -0.311527 | false | null | null |
mp-1009131 | [
"Mn",
"As"
] | [
25,
25,
25,
25,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.688089847564697,
"b": 5.688089847564697,
"c": 5.688089847564697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnAs | hard_negative | false | null | 0 | 0.445092 | 0.180021 | true | [
"metallic"
] | null |
mp-1009135 | [
"P",
"Mn"
] | [
25,
25,
25,
25,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.257137775421143,
"b": 5.257137775421143,
"c": 5.257137775421143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnP | hard_negative | false | null | 0 | 0.653078 | 0.037834 | true | [
"metallic"
] | null |
mp-1009213 | [
"Mn",
"Sb"
] | [
25,
25,
25,
25,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.186409950256348,
"b": 6.186409950256348,
"c": 6.186409950256348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnSb | hard_negative | false | null | 0 | 0.452675 | 0.149088 | true | [
"metallic"
] | null |
mp-1009218 | [
"C",
"Mo"
] | [
42,
42,
42,
42,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.698733806610107,
"b": 4.698733806610107,
"c": 4.698733806610107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MoC | hard_negative | false | null | 0 | 0.584724 | 0.424306 | true | [
"metallic"
] | null |
mp-1009222 | [
"Mn",
"Te"
] | [
25,
25,
25,
25,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
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0.25,
0.75
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[
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0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
]
] | {
"a": 6.379940509796143,
"b": 6.379940509796143,
"c": 6.379940509796143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnTe | hard_negative | false | null | 0 | 0 | -0.611469 | true | [
"metallic"
] | null |
mp-1009458 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.860943794250488,
"b": 4.860943794250488,
"c": 4.860943794250488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | NbC | hard_negative | false | null | 0 | 0.59303 | 0.027387 | true | [
"metallic"
] | null |
mp-1009491 | [
"Rb",
"Te"
] | [
37,
37,
37,
37,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 8.403313636779785,
"b": 8.403313636779785,
"c": 8.403313636779785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | RbTe | hard_negative | false | null | 0 | 0.600376 | -0.448348 | true | [
"metallic"
] | null |
mp-1009494 | [
"N",
"Np"
] | [
93,
93,
93,
93,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.25,
"b": 5.25,
"c": 5.25,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | NpN | hard_negative | false | null | 0 | 0.22926 | -1.399297 | true | [
"metallic"
] | null |
mp-1009496 | [
"N",
"Os"
] | [
76,
76,
76,
76,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.600811958312988,
"b": 4.600811958312988,
"c": 4.600811958312988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | OsN | hard_negative | false | null | 0 | 0.491862 | 0.491862 | true | [
"metallic"
] | null |
mp-1009538 | [
"C",
"Pd"
] | [
46,
46,
46,
46,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.723710060119629,
"b": 4.723710060119629,
"c": 4.723710060119629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PdC | hard_negative | false | null | 0 | 1.216098 | 1.216098 | true | [
"metallic"
] | null |
mp-1009540 | [
"C",
"Os"
] | [
76,
76,
76,
76,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.612430095672607,
"b": 4.612430095672607,
"c": 4.612430095672607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | OsC | general_inorganic | false | null | 0.1453 | 0.716976 | 0.716976 | false | null | null |
mp-1009650 | [
"Rb",
"Sb"
] | [
37,
37,
37,
37,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 8.515999794006348,
"b": 8.515999794006348,
"c": 8.515999794006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | RbSb | hard_negative | false | null | 0 | 0.918357 | 0.403222 | true | [
"metallic"
] | null |
mp-1009663 | [
"C",
"Re"
] | [
75,
75,
75,
75,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.649489879608154,
"b": 4.649489879608154,
"c": 4.649489879608154,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ReC | hard_negative | false | null | 0 | 0.769432 | 0.729424 | true | [
"metallic"
] | null |
mp-1009696 | [
"C",
"Rh"
] | [
45,
45,
45,
45,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
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[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 4.601450443267822,
"b": 4.601450443267822,
"c": 4.601450443267822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | RhC | hard_negative | false | null | 0 | 0.560659 | 0.560659 | true | [
"metallic"
] | null |
mp-1009734 | [
"N",
"Rh"
] | [
45,
45,
45,
45,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
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0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.621737957000732,
"b": 4.621737957000732,
"c": 4.621737957000732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | RhN | hard_negative | false | null | 0 | 0.334704 | 0.334704 | true | [
"metallic"
] | null |
mp-1009746 | [
"P",
"Sc"
] | [
21,
21,
21,
21,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.9344801902771,
"b": 5.9344801902771,
"c": 5.9344801902771,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ScP | general_inorganic | false | null | 1.6193 | 0.531237 | -1.135017 | false | null | null |
mp-1009747 | [
"Sc",
"Sn"
] | [
21,
21,
21,
21,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
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[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.6879119873046875,
"b": 6.6879119873046875,
"c": 6.6879119873046875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ScSn | hard_negative | false | null | 0 | 1.036799 | 0.366099 | true | [
"metallic"
] | null |
mp-1009750 | [
"N",
"Sc"
] | [
21,
21,
21,
21,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.8956098556518555,
"b": 4.8956098556518555,
"c": 4.8956098556518555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ScN | general_inorganic | false | null | 2.4152 | 0.303333 | -1.789021 | false | null | null |
mp-1009751 | [
"C",
"Sc"
] | [
21,
21,
21,
21,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.111413955688477,
"b": 5.111413955688477,
"c": 5.111413955688477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ScC | hard_negative | false | null | 0 | 0.921636 | 0.338738 | true | [
"metallic"
] | null |
mp-1009752 | [
"Si",
"Sc"
] | [
21,
21,
21,
21,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.175024032592773,
"b": 6.175024032592773,
"c": 6.175024032592773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ScSi | hard_negative | false | null | 0 | 1.328662 | 0.470265 | true | [
"metallic"
] | null |
mp-1009753 | [
"Sc",
"Ge"
] | [
21,
21,
21,
21,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.2270002365112305,
"b": 6.2270002365112305,
"c": 6.2270002365112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ScGe | hard_negative | false | null | 0 | 1.079548 | 0.193945 | true | [
"metallic"
] | null |
mp-1009766 | [
"N",
"Ag"
] | [
47,
47,
47,
47,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.949686050415039,
"b": 4.949686050415039,
"c": 4.949686050415039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AgN | hard_negative | false | null | 0 | 1.54949 | 1.54949 | true | [
"metallic"
] | null |
mp-1009770 | [
"N",
"Ru"
] | [
44,
44,
44,
44,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.564273834228516,
"b": 4.564273834228516,
"c": 4.564273834228516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | RuN | hard_negative | false | null | 0 | 0.079167 | 0.079167 | true | [
"metallic"
] | null |
mp-1009792 | [
"C",
"Ru"
] | [
44,
44,
44,
44,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.566080093383789,
"b": 4.566080093383789,
"c": 4.566080093383789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | RuC | general_inorganic | false | null | 0.6642 | 0.453844 | 0.453844 | false | null | null |
mp-1009813 | [
"Si",
"Sn"
] | [
14,
14,
14,
14,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.069277763366699,
"b": 6.069277763366699,
"c": 6.069277763366699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SiSn | general_inorganic | false | null | 0.4292 | 0.191999 | 0.191999 | false | null | null |
mp-1009820 | [
"C",
"Sn"
] | [
50,
50,
50,
50,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.086619853973389,
"b": 5.086619853973389,
"c": 5.086619853973389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SnC | general_inorganic | false | null | 0.6257 | 0.817826 | 0.817826 | false | null | null |
mp-1009832 | [
"C",
"Ta"
] | [
73,
73,
73,
73,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.838573932647705,
"b": 4.838573932647705,
"c": 4.838573932647705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TaC | hard_negative | false | null | 0 | 0.518296 | -0.141165 | true | [
"metallic"
] | null |
mp-1009833 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.762216091156006,
"b": 4.762216091156006,
"c": 4.762216091156006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TaN | hard_negative | false | null | 0 | 0.491698 | -0.867009 | true | [
"metallic"
] | null |
mp-1009848 | [
"C",
"Tc"
] | [
43,
43,
43,
43,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.633299827575684,
"b": 4.633299827575684,
"c": 4.633299827575684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TcC | hard_negative | false | null | 0 | 0.55805 | 0.55805 | true | [
"metallic"
] | null |
mp-1009885 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.990757942199707,
"b": 4.990757942199707,
"c": 4.990757942199707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZrN | hard_negative | false | null | 0 | 0.321956 | -1.653551 | true | [
"metallic"
] | null |
mp-1009894 | [
"C",
"Zr"
] | [
40,
40,
40,
40,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.106152057647705,
"b": 5.106152057647705,
"c": 5.106152057647705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZrC | general_inorganic | false | null | 0.4781 | 0.613253 | -0.400401 | false | null | null |
mp-10143 | [
"B",
"Ti"
] | [
22,
22,
22,
22,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.962364196777344,
"b": 4.962364196777344,
"c": 4.962364196777344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TiB | hard_negative | false | null | 0 | 1.552782 | 0.675269 | true | [
"metallic"
] | null |
mp-1018126 | [
"Ga",
"Bi"
] | [
31,
31,
31,
31,
83,
83,
83,
83
] | 8 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.365328311920166,
"b": 6.365328311920166,
"c": 6.365328311920166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GaBi | hard_negative | false | null | 0 | 0 | -0.006902 | true | [
"metallic"
] | null |
mp-1018132 | [
"Al",
"Bi"
] | [
13,
13,
13,
13,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.449016094207764,
"b": 6.449016094207764,
"c": 6.449016094207764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AlBi | hard_negative | false | null | 0 | 0.090943 | 0.090943 | true | [
"metallic"
] | null |
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