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-706531
|
[
"Ge",
"Ru"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44,
44,
44
] | 20
| 2
|
[
[
0.3267347514629364,
0.3267347514629364,
0.75
],
[
0.3267347514629364,
0.673265278339386,
0.25
],
[
0.8484002947807312,
0.7169821858406067,
0.41399216651916504
],
[
0.8484002947807312,
0.2830178439617157,
0.913992166519165
],
[
0.7169821858406067,
0.8484002947807312,
0.08600782603025436
],
[
0.2830178439617157,
0.8484002947807312,
0.586007833480835
],
[
0.1515997350215912,
0.2830178439617157,
0.41399216651916504
],
[
0.673265278339386,
0.673265278339386,
0.75
],
[
0.673265278339386,
0.3267347514629364,
0.25
],
[
0.2830178439617157,
0.1515997350215912,
0.08600782603025436
],
[
0.7169821858406067,
0.1515997350215912,
0.586007833480835
],
[
0.1515997350215912,
0.7169821858406067,
0.913992166519165
],
[
0.5,
0,
0.876543402671814
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.12345658242702484
],
[
0.5,
0,
0.37654340267181396
],
[
0,
0.5,
0.623456597328186
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.7390289306640625,
"b": 5.7390289306640625,
"c": 9.279688835144043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 116
|
Ge3Ru2
|
general_inorganic
| false
| null | 0.3435
| 0.006218
| -0.327249
| false
| null | null |
mp-1190410
|
[
"Se",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.2512495219707489,
0.4916799068450928,
0.7254857420921326
],
[
0.2487504631280899,
0.9916799068450928,
0.7254857420921326
],
[
0.7487504482269287,
0.5083200931549072,
0.7254857420921326
],
[
0.7512495517730713,
0.008320090360939503,
0.7254857420921326
],
[
0.5083200931549072,
0.2512495219707489,
0.2745142877101898
],
[
0.9916799068450928,
0.7512495517730713,
0.2745142877101898
],
[
0.4916799068450928,
0.7487504482269287,
0.2745142877101898
],
[
0.008320090360939503,
0.2487504631280899,
0.2745142877101898
],
[
0.5020484924316406,
0.2498764991760254,
0.6320008635520935
],
[
0.9979515075683594,
0.7498764991760254,
0.6320008635520935
],
[
0.4979515075683594,
0.7501235008239746,
0.6320008635520935
],
[
0.0020485001150518656,
0.2501235008239746,
0.6320008635520935
],
[
0.7501235008239746,
0.5020484924316406,
0.3679991066455841
],
[
0.7498764991760254,
0.0020485001150518656,
0.3679991066455841
],
[
0.2498764991760254,
0.4979515075683594,
0.3679991066455841
],
[
0.2501235008239746,
0.9979515075683594,
0.3679991066455841
],
[
0.22628037631511688,
0.7262803912162781,
0
],
[
0.2737196385860443,
0.22628037631511688,
0
],
[
0.7737196087837219,
0.2737196385860443,
0
],
[
0.7262803912162781,
0.7737196087837219,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 8.408635139465332,
"b": 8.408635139465332,
"c": 8.620887756347656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 117
|
PrSe2
|
hard_negative
| false
| null | 0
| 0.021254
| -1.869376
| true
|
[
"metallic"
] | null |
mp-1227527
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.760998010635376,
0.9989320039749146,
0.23900100588798523
],
[
0.0010679999832063913,
0.760998010635376,
0.7609990239143372
],
[
0.23900200426578522,
0.0010679999832063913,
0.23900100588798523
],
[
0.9989320039749146,
0.23900200426578522,
0.7609990239143372
],
[
0.49893200397491455,
0.260998010635376,
0.7609990239143372
],
[
0.5010679960250854,
0.739001989364624,
0.7609990239143372
],
[
0.260998010635376,
0.5010679960250854,
0.23900100588798523
],
[
0.739001989364624,
0.49893200397491455,
0.23900100588798523
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.7435809969902039,
0.24358099699020386,
0.5
],
[
0.7564190030097961,
0.7435809969902039,
0.5
],
[
0.25641900300979614,
0.7564190030097961,
0.5
],
[
0.24358099699020386,
0.25641900300979614,
0.5
],
[
0.7484800219535828,
0.24848000705242157,
0
],
[
0.7515199780464172,
0.7484800219535828,
0
],
[
0.2515200078487396,
0.7515199780464172,
0
],
[
0.24848000705242157,
0.2515200078487396,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.895606994628906,
"b": 7.895606994628906,
"c": 5.560838222503662,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 117
|
Bi4O7
|
hard_negative
| false
| null | 0
| 0.15913
| -1.410072
| true
|
[
"oxide",
"metallic"
] | null |
mp-637599
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.49258899688720703,
0.249332994222641,
0.24900099635124207
],
[
0.249332994222641,
0.507411003112793,
0.7509989738464355
],
[
0.507411003112793,
0.7506669759750366,
0.24900099635124207
],
[
0.007410999853163958,
0.7493330240249634,
0.24900099635124207
],
[
0.992588996887207,
0.250667005777359,
0.24900099635124207
],
[
0.250667005777359,
0.007410999853163958,
0.7509989738464355
],
[
0.7493330240249634,
0.992588996887207,
0.7509989738464355
],
[
0.7506669759750366,
0.49258899688720703,
0.7509989738464355
],
[
0.7514659762382507,
0.2514660060405731,
0
],
[
0.25528401136398315,
0.24471600353717804,
0.5
],
[
0.24853399395942688,
0.7485340237617493,
0
],
[
0,
0.5,
0
],
[
0.7447159886360168,
0.7552840113639832,
0.5
],
[
0.2514660060405731,
0.24853399395942688,
0
],
[
0,
0,
0.5
],
[
0.24471600353717804,
0.7447159886360168,
0.5
],
[
0.7552840113639832,
0.25528401136398315,
0.5
],
[
0.7485340237617493,
0.7514659762382507,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.9162092208862305,
"b": 7.9162092208862305,
"c": 5.5922369956970215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 117
|
Bi2O3
|
hard_negative
| false
| null | 0
| 0.358081
| -1.283646
| true
|
[
"oxide",
"metallic"
] | null |
mp-1077536
|
[
"Zn",
"Sb"
] |
[
30,
30,
51,
51,
51,
51
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.352893203496933,
0.8528931736946106,
0.25
],
[
0.1471068114042282,
0.352893203496933,
0.75
],
[
0.8528931736946106,
0.6471068263053894,
0.75
],
[
0.6471068263053894,
0.1471068114042282,
0.25
]
] |
{
"a": 6.833975791931152,
"b": 6.833975791931152,
"c": 3.2265231609344482,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
ZnSb2
|
hard_negative
| false
| null | 0
| 0.141359
| 0.100394
| true
|
[
"metallic"
] | null |
mp-1080308
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.29671618342399597,
0.9529563784599304,
0.45333507657051086
],
[
0.7967162132263184,
0.5470436215400696,
0.9533351063728333
],
[
0.04704359918832779,
0.29671618342399597,
0.5466648936271667
],
[
0.5470436215400696,
0.20328381657600403,
0.04666491970419884
],
[
0.7032837867736816,
0.04704359918832779,
0.45333507657051086
],
[
0.20328381657600403,
0.4529564082622528,
0.9533351063728333
],
[
0.9529563784599304,
0.7032837867736816,
0.5466648936271667
],
[
0.4529564082622528,
0.7967162132263184,
0.04666491970419884
],
[
0.1855648159980774,
0.15747682750225067,
0.41663697361946106
],
[
0.6855648159980774,
0.34252315759658813,
0.9166370034217834
],
[
0.8425231575965881,
0.1855648159980774,
0.5833629965782166
],
[
0.34252315759658813,
0.3144351840019226,
0.08336301892995834
],
[
0.8144351840019226,
0.8425231575965881,
0.41663697361946106
],
[
0.3144351840019226,
0.6574768424034119,
0.9166370034217834
],
[
0.15747682750225067,
0.8144351840019226,
0.5833629965782166
],
[
0.6574768424034119,
0.6855648159980774,
0.08336301892995834
],
[
0.34721824526786804,
0.8472182750701904,
0.25
],
[
0.8472182750701904,
0.6527817249298096,
0.75
],
[
0.15278175473213196,
0.34721824526786804,
0.75
],
[
0.6527817249298096,
0.15278175473213196,
0.25
],
[
0.5,
0,
0.5627931952476501
],
[
0,
0.5,
0.06279320269823074
],
[
0,
0.5,
0.43720680475234985
],
[
0.5,
0,
0.9372068047523499
]
] |
{
"a": 11.511448860168457,
"b": 11.511448860168457,
"c": 11.606452941894531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
CeSe2
|
general_inorganic
| false
| null | 0.9095
| 0.531363
| -1.407765
| false
| null | null |
mp-1097859
|
[
"Mn",
"Ge"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.0869780033826828
],
[
0,
0.5,
0.913021981716156
],
[
0,
0.5,
0.586978018283844
],
[
0.5,
0,
0.4130220115184784
],
[
0,
0,
0.3278430104255676
],
[
0,
0,
0.6721569895744324
],
[
0.5,
0.5,
0.8278430104255676
],
[
0.5,
0.5,
0.17215700447559357
],
[
0.6711660027503967,
0.17116600275039673,
0.25
],
[
0.8288339972496033,
0.6711660027503967,
0.75
],
[
0.32883399724960327,
0.8288339972496033,
0.25
],
[
0.17116600275039673,
0.32883399724960327,
0.75
],
[
0.15995700657367706,
0.19514000415802002,
0.15085700154304504
],
[
0.80485999584198,
0.15995700657367706,
0.8491430282592773
],
[
0.8400430083274841,
0.80485999584198,
0.15085700154304504
],
[
0.19514000415802002,
0.8400430083274841,
0.8491430282592773
],
[
0.34004300832748413,
0.69514000415802,
0.6508569717407227
],
[
0.69514000415802,
0.6599569916725159,
0.34914299845695496
],
[
0.6599569916725159,
0.30485999584198,
0.6508569717407227
],
[
0.30485999584198,
0.34004300832748413,
0.34914299845695496
],
[
0.34327399730682373,
0.23320500552654266,
0.9497140049934387
],
[
0.7667949795722961,
0.34327399730682373,
0.05028599873185158
],
[
0.6567260026931763,
0.7667949795722961,
0.9497140049934387
],
[
0.23320500552654266,
0.6567260026931763,
0.05028599873185158
],
[
0.15672600269317627,
0.7332050204277039,
0.4497140049934387
],
[
0.7332050204277039,
0.8432739973068237,
0.5502859950065613
],
[
0.8432739973068237,
0.26679500937461853,
0.4497140049934387
],
[
0.26679500937461853,
0.15672600269317627,
0.5502859950065613
]
] |
{
"a": 5.704243183135986,
"b": 5.704243183135986,
"c": 13.828889846801758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
Mn3Ge5
|
hard_negative
| false
| null | 0
| 0.013796
| -0.078274
| true
|
[
"metallic"
] | null |
mp-1181401
|
[
"Ga",
"Ir"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 32
| 2
|
[
[
0.3278380036354065,
0.6867750287055969,
0.6533399820327759
],
[
0.7415149807929993,
0.1576099991798401,
0.4427419900894165
],
[
0.8168669939041138,
0.6831330060958862,
0.75
],
[
0.8423900008201599,
0.7415149807929993,
0.5572580099105835
],
[
0.31322500109672546,
0.3278380036354065,
0.34665998816490173
],
[
0.6721619963645935,
0.31322500109672546,
0.6533399820327759
],
[
0.8132249712944031,
0.1721619963645935,
0.8466600179672241
],
[
0.3423900008201599,
0.7584850192070007,
0.0572579987347126
],
[
0.31686699390411377,
0.8168669939041138,
0.25
],
[
0.18313300609588623,
0.31686699390411377,
0.75
],
[
0.1576099991798401,
0.25848498940467834,
0.5572580099105835
],
[
0.25848498940467834,
0.8423900008201599,
0.4427419900894165
],
[
0.6831330060958862,
0.18313300609588623,
0.25
],
[
0.7584850192070007,
0.6576099991798401,
0.9427419900894165
],
[
0.6867750287055969,
0.6721619963645935,
0.34665998816490173
],
[
0.18677499890327454,
0.8278380036354065,
0.8466600179672241
],
[
0.6576099991798401,
0.24151499569416046,
0.0572579987347126
],
[
0.1721619963645935,
0.18677499890327454,
0.15333999693393707
],
[
0.24151499569416046,
0.3423900008201599,
0.9427419900894165
],
[
0.8278380036354065,
0.8132249712944031,
0.15333999693393707
],
[
0.5,
0.5,
0.8239719867706299
],
[
0.5,
0,
0.9395020008087158
],
[
0,
0,
0.3239719867706299
],
[
0.5,
0.5,
0.17602799832820892
],
[
0.5,
0,
0.5604979991912842
],
[
0,
0.5,
0.4395020008087158
],
[
0,
0,
0
],
[
0,
0.5,
0.06049799919128418
],
[
0,
0,
0.6760280132293701
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
]
] |
{
"a": 5.875907897949219,
"b": 5.875907897949219,
"c": 15.160553932189941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
Ga5Ir3
|
hard_negative
| false
| null | 0
| 0.208866
| -0.327689
| true
|
[
"metallic"
] | null |
mp-1207419
|
[
"Zr",
"Bi"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 32
| 2
|
[
[
0,
0.5,
0.08766099065542221
],
[
0.5,
0,
0.9123390316963196
],
[
0.5,
0,
0.5876609683036804
],
[
0,
0.5,
0.4123390018939972
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.8250676989555359
],
[
0,
0,
0.1749323010444641
],
[
0.5,
0.5,
0.3250676989555359
],
[
0.5,
0.5,
0.6749323010444641
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0.34287235140800476,
0.30543234944343567,
0.15164144337177277
],
[
0.6571276187896729,
0.6945676207542419,
0.15164144337177277
],
[
0.30543234944343567,
0.6571276187896729,
0.8483585715293884
],
[
0.8428723812103271,
0.19456763565540314,
0.6516414284706116
],
[
0.6945676207542419,
0.34287235140800476,
0.8483585715293884
],
[
0.15712763369083405,
0.8054323792457581,
0.6516414284706116
],
[
0.8054323792457581,
0.8428723812103271,
0.3483585715293884
],
[
0.19456763565540314,
0.15712763369083405,
0.3483585715293884
],
[
0.33169397711753845,
0.16830602288246155,
0.75
],
[
0.6683060526847839,
0.8316939473152161,
0.75
],
[
0.16830602288246155,
0.6683060526847839,
0.25
],
[
0.8316939473152161,
0.33169397711753845,
0.25
],
[
0.23250333964824677,
0.3427935540676117,
0.5518083572387695
],
[
0.767496645450592,
0.6572064161300659,
0.5518083572387695
],
[
0.3427935540676117,
0.767496645450592,
0.44819164276123047
],
[
0.732503354549408,
0.1572064459323883,
0.05180836096405983
],
[
0.6572064161300659,
0.23250333964824677,
0.44819164276123047
],
[
0.26749664545059204,
0.8427935838699341,
0.05180836096405983
],
[
0.8427935838699341,
0.732503354549408,
0.9481916427612305
],
[
0.1572064459323883,
0.26749664545059204,
0.9481916427612305
]
] |
{
"a": 7.0234551429748535,
"b": 7.0234551429748535,
"c": 17.181970596313477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
Zr3Bi5
|
hard_negative
| false
| null | 0
| 0.003664
| -0.296631
| true
|
[
"metallic"
] | null |
mp-558200
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.20581920444965363,
0.4510069489479065,
0.9491785764694214
],
[
0.0489930585026741,
0.2941807806491852,
0.5508214235305786
],
[
0.9510069489479065,
0.7058191895484924,
0.5508214235305786
],
[
0.4510069489479065,
0.7941808104515076,
0.05082143098115921
],
[
0.7941808104515076,
0.5489930510520935,
0.9491785764694214
],
[
0.7058191895484924,
0.0489930585026741,
0.4491785764694214
],
[
0.2941807806491852,
0.9510069489479065,
0.4491785764694214
],
[
0.5489930510520935,
0.20581920444965363,
0.05082143098115921
],
[
0.1569431871175766,
0.8180152177810669,
0.5832383036613464
],
[
0.3430567979812622,
0.3180151879787445,
0.08323830366134644
],
[
0.6569432020187378,
0.6819847822189331,
0.08323830366134644
],
[
0,
0.5,
0.050280891358852386
],
[
0.16079087555408478,
0.3392091393470764,
0.75
],
[
0.5,
0,
0.9497191309928894
],
[
0.6819847822189331,
0.3430567979812622,
0.9167616963386536
],
[
0.3180151879787445,
0.6569432020187378,
0.9167616963386536
],
[
0,
0.5,
0.449719101190567
],
[
0.8430567979812622,
0.1819847971200943,
0.5832383036613464
],
[
0.5,
0,
0.5502808690071106
],
[
0.1819847971200943,
0.1569431871175766,
0.41676169633865356
],
[
0.8180152177810669,
0.8430567979812622,
0.41676169633865356
],
[
0.6607908606529236,
0.16079087555408478,
0.25
],
[
0.3392091393470764,
0.8392091393470764,
0.25
],
[
0.8392091393470764,
0.6607908606529236,
0.75
]
] |
{
"a": 6.85758113861084,
"b": 6.85758113861084,
"c": 7.033071517944336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
SiO2
|
general_inorganic
| false
| null | 5.6429
| 0.072619
| -3.200212
| false
|
[
"oxide",
"silicate"
] | null |
mp-567968
|
[
"Si",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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,
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
] | 120
| 2
|
[
[
0,
0.5,
0.5236258506774902
],
[
0,
0.5,
0.4302307665348053
],
[
0.5,
0,
0.11151862889528275
],
[
0.5,
0.5,
0.9525601863861084
],
[
0.5,
0,
0.5697692632675171
],
[
0.5,
0.5,
0.770797073841095
],
[
0.5,
0,
0.47637414932250977
],
[
0,
0.5,
0.706275463104248
],
[
0.5,
0,
0.9302307367324829
],
[
0,
0.5,
0.6115186214447021
],
[
0.5,
0,
0.29372453689575195
],
[
0.5,
0,
0.8411198258399963
],
[
0,
0,
0.9100364446640015
],
[
0,
0,
0.4525601863861084
],
[
0,
0.5,
0.793724536895752
],
[
0,
0,
0.27079707384109497
],
[
0.5,
0.5,
0.5899635553359985
],
[
0.5,
0.5,
0.0474398098886013
],
[
0,
0,
0
],
[
0,
0,
0.729202926158905
],
[
0.5,
0.5,
0.13512451946735382
],
[
0.5,
0,
0.38848137855529785
],
[
0.5,
0.5,
0.8648754954338074
],
[
0.5,
0.5,
0.22920294106006622
],
[
0,
0.5,
0.3411198556423187
],
[
0,
0.5,
0.0697692409157753
],
[
0.5,
0,
0.023625850677490234
],
[
0,
0.5,
0.15888014435768127
],
[
0.5,
0.5,
0.41003644466400146
],
[
0.5,
0,
0.6588801741600037
],
[
0,
0,
0.08996354788541794
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6351245045661926
],
[
0,
0,
0.8176039457321167
],
[
0,
0.5,
0.9763741493225098
],
[
0.5,
0.5,
0.6823960542678833
],
[
0.5,
0,
0.20627544820308685
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5474398136138916
],
[
0.5,
0.5,
0.3176039457321167
],
[
0,
0,
0.364875465631485
],
[
0,
0.5,
0.8884813785552979
],
[
0,
0,
0.1823960542678833
],
[
0.3198307156562805,
0.342203289270401,
0.27489203214645386
],
[
0.3469506502151489,
0.2587742507457733,
0.17168009281158447
],
[
0.3470582962036133,
0.7177243828773499,
0.35678866505622864
],
[
0.15364879369735718,
0.7042810916900635,
0.30055880546569824
],
[
0.6655310392379761,
0.16553102433681488,
0.25
],
[
0.6598672270774841,
0.8258619904518127,
0.4332757294178009
],
[
0.17413799464702606,
0.6598672270774841,
0.5667242407798767
],
[
0.6530637145042419,
0.22941578924655914,
0.985746443271637
],
[
0.1954740732908249,
0.154092475771904,
0.9585171341896057
],
[
0.28227558732032776,
0.3470582962036133,
0.643211305141449
],
[
0.6529417037963867,
0.28227558732032776,
0.35678866505622864
],
[
0.7822756171226501,
0.15294168889522552,
0.14321133494377136
],
[
0.27058419585227966,
0.8469362854957581,
0.514253556728363
],
[
0.8401327729225159,
0.32586199045181274,
0.9332757592201233
],
[
0.2587742507457733,
0.6530493497848511,
0.8283199071884155
],
[
0.34437981247901917,
0.8118833899497986,
0.6167302131652832
],
[
0.15294168889522552,
0.21772441267967224,
0.856788694858551
],
[
0.32586199045181274,
0.15986719727516174,
0.0667242705821991
],
[
0.3459075391292572,
0.3045259118080139,
0.5414828658103943
],
[
0.8463512063026428,
0.2957189083099365,
0.30055880546569824
],
[
0.7587742209434509,
0.8469506502151489,
0.3283199071884155
],
[
0.8459075093269348,
0.1954740732908249,
0.04148285090923309
],
[
0.3118833899497986,
0.8443798422813416,
0.8832697868347168
],
[
0.7412257790565491,
0.3469506502151489,
0.8283199071884155
],
[
0.3378279507160187,
0.3303222358226776,
0.9083011746406555
],
[
0.16553102433681488,
0.3344689905643463,
0.75
],
[
0.6540924906730652,
0.6954740881919861,
0.5414828658103943
],
[
0.2957189083099365,
0.15364879369735718,
0.6994411945343018
],
[
0.7042810916900635,
0.8463512063026428,
0.6994411945343018
],
[
0.22941578924655914,
0.34693628549575806,
0.014253580011427402
],
[
0.7957189083099365,
0.3463512063026428,
0.19944117963314056
],
[
0.8470582962036133,
0.7822756171226501,
0.856788694858551
],
[
0.21772441267967224,
0.8470582962036133,
0.14321133494377136
],
[
0.8303222060203552,
0.8378279805183411,
0.5916988253593445
],
[
0.3303222358226776,
0.6621720194816589,
0.09169881045818329
],
[
0.8045259118080139,
0.8459075093269348,
0.9585171341896057
],
[
0.7177243828773499,
0.6529417037963867,
0.643211305141449
],
[
0.770584225654602,
0.6530637145042419,
0.014253580011427402
],
[
0.16217203438282013,
0.8303222060203552,
0.4083012044429779
],
[
0.8378279805183411,
0.1696777641773224,
0.4083012044429779
],
[
0.6536487936973572,
0.7957189083099365,
0.8005588054656982
],
[
0.1696777641773224,
0.16217203438282013,
0.5916988253593445
],
[
0.6741380095481873,
0.8401327729225159,
0.0667242705821991
],
[
0.729415774345398,
0.15306371450424194,
0.514253556728363
],
[
0.3463512063026428,
0.20428107678890228,
0.8005588054656982
],
[
0.8443798422813416,
0.6881166100502014,
0.11673019081354141
],
[
0.6556201577186584,
0.18811659514904022,
0.6167302131652832
],
[
0.6881166100502014,
0.15562017261981964,
0.8832697868347168
],
[
0.3045259118080139,
0.6540924906730652,
0.4585171639919281
],
[
0.18811659514904022,
0.34437981247901917,
0.3832698166370392
],
[
0.15304934978485107,
0.7587742209434509,
0.6716800928115845
],
[
0.34693628549575806,
0.770584225654602,
0.985746443271637
],
[
0.18016928434371948,
0.8422033190727234,
0.7748920321464539
],
[
0.8422033190727234,
0.8198307156562805,
0.22510795295238495
],
[
0.8198307156562805,
0.1577966958284378,
0.7748920321464539
],
[
0.8469362854957581,
0.729415774345398,
0.4857464134693146
],
[
0.8118833899497986,
0.6556201577186584,
0.3832698166370392
],
[
0.8258619904518127,
0.34013280272483826,
0.5667242407798767
],
[
0.6801692843437195,
0.6577966809272766,
0.27489203214645386
],
[
0.20428107678890228,
0.6536487936973572,
0.19944117963314056
],
[
0.24122574925422668,
0.15304934978485107,
0.3283199071884155
],
[
0.6954740881919861,
0.3459075391292572,
0.4585171639919281
],
[
0.6696777939796448,
0.3378279507160187,
0.09169881045818329
],
[
0.34013280272483826,
0.17413799464702606,
0.4332757294178009
],
[
0.15562017261981964,
0.3118833899497986,
0.11673019081354141
],
[
0.8469506502151489,
0.24122574925422668,
0.6716800928115845
],
[
0.8344689607620239,
0.6655310392379761,
0.75
],
[
0.6530493497848511,
0.7412257790565491,
0.17168009281158447
],
[
0.1577966958284378,
0.18016928434371948,
0.22510795295238495
],
[
0.3344689905643463,
0.8344689607620239,
0.25
],
[
0.6621720194816589,
0.6696777939796448,
0.9083011746406555
],
[
0.342203289270401,
0.6801692843437195,
0.7251079678535461
],
[
0.15986719727516174,
0.6741380095481873,
0.9332757592201233
],
[
0.15306371450424194,
0.27058419585227966,
0.4857464134693146
],
[
0.6577966809272766,
0.3198307156562805,
0.7251079678535461
],
[
0.154092475771904,
0.8045259118080139,
0.04148285090923309
]
] |
{
"a": 5.490935325622559,
"b": 5.490935325622559,
"c": 47.722190856933594,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
Mn11Si19
|
general_inorganic
| false
| null | 0.8909
| 0.007096
| -0.278257
| false
| null | null |
mp-569901
|
[
"Ge",
"Mo"
] |
[
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,
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,
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,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 144
| 2
|
[
[
0.16408799588680267,
0.8433629870414734,
0.4235909879207611
],
[
0.20606699585914612,
0.14977100491523743,
0.9661279916763306
],
[
0.8108940124511719,
0.14936399459838867,
0.11825700104236603
],
[
0.8309730291366577,
0.6537870168685913,
0.40281999111175537
],
[
0.2840009927749634,
0.14993099868297577,
0.3597239851951599
],
[
0.34932100772857666,
0.25420698523521423,
0.8370479941368103
],
[
0.7840009927749634,
0.35006898641586304,
0.8597239851951599
],
[
0.8495050072669983,
0.7751010060310364,
0.1856359988451004
],
[
0.15067900717258453,
0.7542070150375366,
0.3370479941368103
],
[
0.8507099747657776,
0.6970009803771973,
0.7920780181884766
],
[
0.35006898641586304,
0.21599900722503662,
0.1402759999036789
],
[
0.14936399459838867,
0.18910600244998932,
0.8817430138587952
],
[
0.6537870168685913,
0.16902700066566467,
0.5971800088882446
],
[
0.3254239857196808,
0.6515690088272095,
0.7707870006561279
],
[
0.6506789922714233,
0.7457929849624634,
0.8370479941368103
],
[
0.3495050072669983,
0.7248989939689636,
0.6856359839439392
],
[
0.19700099527835846,
0.3507100045681,
0.7079219818115234
],
[
0.6814370155334473,
0.8498679995536804,
0.05552000179886818
],
[
0.3502289950847626,
0.2939330041408539,
0.5338720083236694
],
[
0.6492900252342224,
0.19700099527835846,
0.2920779883861542
],
[
0.2751010060310364,
0.3495050072669983,
0.3143639862537384
],
[
0.8433629870414734,
0.8359119892120361,
0.5764089822769165
],
[
0.7248989939689636,
0.6504949927330017,
0.3143639862537384
],
[
0.6970009803771973,
0.14928999543190002,
0.20792199671268463
],
[
0.22489899396896362,
0.8495050072669983,
0.8143640160560608
],
[
0.8493210077285767,
0.24579299986362457,
0.3370479941368103
],
[
0.6503679752349854,
0.23486299812793732,
0.9885979890823364
],
[
0.18143700063228607,
0.6501320004463196,
0.5555199980735779
],
[
0.8496320247650146,
0.7348629832267761,
0.4885979890823364
],
[
0.850068986415863,
0.2840009927749634,
0.6402760148048401
],
[
0.6640880107879639,
0.6566370129585266,
0.9235910177230835
],
[
0.7542070150375366,
0.8493210077285767,
0.6629520058631897
],
[
0.8029990196228027,
0.6492900252342224,
0.7079219818115234
],
[
0.24579299986362457,
0.15067900717258453,
0.6629520058631897
],
[
0.649770975112915,
0.7060670256614685,
0.5338720083236694
],
[
0.7939329743385315,
0.850229024887085,
0.9661279916763306
],
[
0.1504949927330017,
0.22489899396896362,
0.1856359988451004
],
[
0.8484309911727905,
0.17457599937915802,
0.7292129993438721
],
[
0.1598770022392273,
0.6598770022392273,
0.25
],
[
0.3484309911727905,
0.3254239857196808,
0.22921299934387207
],
[
0.8254240155220032,
0.8484309911727905,
0.27078700065612793
],
[
0.6501320004463196,
0.8185629844665527,
0.4444800019264221
],
[
0.23486299812793732,
0.34963199496269226,
0.011401999741792679
],
[
0.15663699805736542,
0.16408799588680267,
0.5764089822769165
],
[
0.7060670256614685,
0.3502289950847626,
0.46612799167633057
],
[
0.34963199496269226,
0.7651370167732239,
0.9885979890823364
],
[
0.17457599937915802,
0.15156899392604828,
0.27078700065612793
],
[
0.2939330041408539,
0.649770975112915,
0.46612799167633057
],
[
0.6690269708633423,
0.15378700196743011,
0.9028199911117554
],
[
0.7348629832267761,
0.15036800503730774,
0.5114020109176636
],
[
0.3462130129337311,
0.8309730291366577,
0.5971800088882446
],
[
0.8506360054016113,
0.8108940124511719,
0.8817430138587952
],
[
0.8185629844665527,
0.3498679995536804,
0.5555199980735779
],
[
0.3433629870414734,
0.6640880107879639,
0.0764089971780777
],
[
0.8359119892120361,
0.15663699805736542,
0.4235909879207611
],
[
0.15036800503730774,
0.2651369869709015,
0.4885979890823364
],
[
0.25420698523521423,
0.6506789922714233,
0.1629520058631897
],
[
0.7457929849624634,
0.34932100772857666,
0.1629520058631897
],
[
0.8498679995536804,
0.3185630142688751,
0.9444800019264221
],
[
0.15156899392604828,
0.8254240155220032,
0.7292129993438721
],
[
0.15378700196743011,
0.3309729993343353,
0.09718000143766403
],
[
0.6745759844779968,
0.3484309911727905,
0.7707870006561279
],
[
0.7751010060310364,
0.1504949927330017,
0.8143640160560608
],
[
0.16902700066566467,
0.3462130129337311,
0.40281999111175537
],
[
0.7159990072250366,
0.850068986415863,
0.3597239851951599
],
[
0.21599900722503662,
0.649931013584137,
0.8597239851951599
],
[
0.30299898982048035,
0.8507099747657776,
0.20792199671268463
],
[
0.33591198921203613,
0.3433629870414734,
0.9235910177230835
],
[
0.7651370167732239,
0.6503679752349854,
0.011401999741792679
],
[
0.3401229977607727,
0.1598770022392273,
0.75
],
[
0.3108940124511719,
0.35063600540161133,
0.6182569861412048
],
[
0.2651369869709015,
0.8496320247650146,
0.5114020109176636
],
[
0.6493639945983887,
0.3108940124511719,
0.38174301385879517
],
[
0.15013200044631958,
0.6814370155334473,
0.9444800019264221
],
[
0.35063600540161133,
0.6891059875488281,
0.38174301385879517
],
[
0.18910600244998932,
0.8506360054016113,
0.11825700104236603
],
[
0.850229024887085,
0.20606699585914612,
0.03387200087308884
],
[
0.3309729993343353,
0.8462129831314087,
0.9028199911117554
],
[
0.14928999543190002,
0.30299898982048035,
0.7920780181884766
],
[
0.14993099868297577,
0.7159990072250366,
0.6402760148048401
],
[
0.6891059875488281,
0.6493639945983887,
0.6182569861412048
],
[
0.6504949927330017,
0.2751010060310364,
0.6856359839439392
],
[
0.3507100045681,
0.8029990196228027,
0.2920779883861542
],
[
0.6598770022392273,
0.8401229977607727,
0.75
],
[
0.3185630142688751,
0.15013200044631958,
0.05552000179886818
],
[
0.6566370129585266,
0.33591198921203613,
0.0764089971780777
],
[
0.8401229977607727,
0.3401229977607727,
0.25
],
[
0.8462129831314087,
0.6690269708633423,
0.09718000143766403
],
[
0.6515690088272095,
0.6745759844779968,
0.22921299934387207
],
[
0.649931013584137,
0.7840009927749634,
0.1402759999036789
],
[
0.3498679995536804,
0.18143700063228607,
0.4444800019264221
],
[
0.14977100491523743,
0.7939329743385315,
0.03387200087308884
],
[
0,
0.5,
0.8266270160675049
],
[
0.5,
0,
0.1733729988336563
],
[
0.5,
0,
0.7869060039520264
],
[
0.5,
0.5,
0.039882998913526535
],
[
0,
0,
0.7677620053291321
],
[
0,
0,
0.46011701226234436
],
[
0.5,
0.5,
0.42247799038887024
],
[
0.5,
0,
0.8666059970855713
],
[
0,
0,
0.846684992313385
],
[
0,
0,
0.23223799467086792
],
[
0.5,
0,
0.6333940029144287
],
[
0,
0.5,
0.21309399604797363
],
[
0,
0.5,
0.3666059970855713
],
[
0.5,
0.5,
0.653315007686615
],
[
0,
0,
0.30666300654411316
],
[
0,
0.5,
0.1333940029144287
],
[
0.5,
0.5,
0.7322379946708679
],
[
0.5,
0,
0.3266269862651825
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.6733729839324951
],
[
0,
0,
0.07752200216054916
],
[
0.5,
0.5,
0.11374100297689438
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5775219798088074
],
[
0,
0,
0.1533149927854538
],
[
0.5,
0,
0.0950310006737709
],
[
0,
0.5,
0.44071099162101746
],
[
0,
0.5,
0.05928900092840195
],
[
0.5,
0,
0.020002000033855438
],
[
0.5,
0.5,
0.8862590193748474
],
[
0.5,
0,
0.9407110214233398
],
[
0.5,
0.5,
0.346684992313385
],
[
0.5,
0.5,
0.960116982460022
],
[
0,
0.5,
0.979997992515564
],
[
0,
0.5,
0.5950310230255127
],
[
0.5,
0.5,
0.2677620053291321
],
[
0.5,
0.5,
0.8066629767417908
],
[
0,
0,
0
],
[
0,
0,
0.6933370232582092
],
[
0.5,
0,
0.7130939960479736
],
[
0,
0.5,
0.9049689769744873
],
[
0,
0.5,
0.520002007484436
],
[
0,
0,
0.539883017539978
],
[
0.5,
0,
0.5592889785766602
],
[
0,
0.5,
0.28690600395202637
],
[
0.5,
0,
0.4049690067768097
],
[
0.5,
0,
0.47999799251556396
],
[
0.5,
0.5,
0.19333699345588684
],
[
0,
0,
0.6137409806251526
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.9224780201911926
],
[
0,
0,
0.386258989572525
]
] |
{
"a": 6.032742977142334,
"b": 6.032742977142334,
"c": 64.13074493408203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
Ge23Mo13
|
hard_negative
| false
| null | 0
| 0.037248
| -0.113878
| true
|
[
"metallic"
] | null |
mp-579963
|
[
"Cr",
"Ge"
] |
[
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,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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,
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,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 120
| 2
|
[
[
0,
0.5,
0.5237706303596497
],
[
0.5,
0,
0.38766834139823914
],
[
0.5,
0.5,
0.8649118542671204
],
[
0,
0,
0.5468540191650391
],
[
0.5,
0.5,
0.40945956110954285
],
[
0,
0.5,
0.06890764832496643
],
[
0.5,
0,
0.9310923218727112
],
[
0,
0.5,
0.8876683712005615
],
[
0.5,
0,
0.47622939944267273
],
[
0,
0.5,
0.15870873630046844
],
[
0.5,
0.5,
0.5905404686927795
],
[
0.5,
0.5,
0.04685400053858757
],
[
0,
0,
0.9094595313072205
],
[
0,
0,
0.4531460106372833
],
[
0,
0,
0.36491185426712036
],
[
0,
0.5,
0.6123316287994385
],
[
0.5,
0,
0.5689076781272888
],
[
0.5,
0.5,
0.9531459808349609
],
[
0,
0,
0.6350881457328796
],
[
0,
0.5,
0.9762293696403503
],
[
0.5,
0.5,
0.7717318534851074
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.79404217004776
],
[
0.5,
0.5,
0.22826813161373138
],
[
0,
0.5,
0.34129127860069275
],
[
0.5,
0,
0.023770609870553017
],
[
0.5,
0,
0.11233165115118027
],
[
0,
0,
0.8174872994422913
],
[
0,
0.5,
0.43109235167503357
],
[
0.5,
0,
0.8412912487983704
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.2059578150510788
],
[
0.5,
0.5,
0.13508814573287964
],
[
0.5,
0,
0.6587087512016296
],
[
0.5,
0,
0.2940421998500824
],
[
0.5,
0.5,
0.6825127005577087
],
[
0,
0.5,
0.25
],
[
0,
0,
0.2717318832874298
],
[
0,
0.5,
0.70595782995224
],
[
0.5,
0.5,
0.31748732924461365
],
[
0,
0,
0.18251268565654755
],
[
0,
0,
0.7282681465148926
],
[
0,
0,
0.09054044634103775
],
[
0.8380933403968811,
0.8100634217262268,
0.2239571064710617
],
[
0.829002320766449,
0.670997679233551,
0.75
],
[
0.8360388875007629,
0.3173883557319641,
0.9339997172355652
],
[
0.7247958779335022,
0.6584023237228394,
0.6443917155265808
],
[
0.6577029824256897,
0.7445487380027771,
0.17116300761699677
],
[
0.6619066596031189,
0.3100634217262268,
0.7239571213722229
],
[
0.6826116442680359,
0.8360388875007629,
0.06600026786327362
],
[
0.3417637348175049,
0.7651053667068481,
0.9866454005241394
],
[
0.7445487380027771,
0.3422969877719879,
0.828836977481842
],
[
0.7936292886734009,
0.8404080271720886,
0.9601525664329529
],
[
0.16060787439346313,
0.30211031436920166,
0.11808943748474121
],
[
0.6606078743934631,
0.19788968563079834,
0.6180894374847412
],
[
0.6593290567398071,
0.7846420407295227,
0.8022910952568054
],
[
0.1619066298007965,
0.189936563372612,
0.2239571064710617
],
[
0.3404080271720886,
0.2936292886734009,
0.5398474335670471
],
[
0.1582362800836563,
0.26510536670684814,
0.4866454303264618
],
[
0.8332129716873169,
0.17626838386058807,
0.40801605582237244
],
[
0.8100634217262268,
0.1619066298007965,
0.7760428786277771
],
[
0.8021103143692017,
0.6606078743934631,
0.3819105625152588
],
[
0.15959197282791138,
0.7936292886734009,
0.03984742984175682
],
[
0.2554512917995453,
0.6577029824256897,
0.828836977481842
],
[
0.6595919728279114,
0.7063707113265991,
0.5398474335670471
],
[
0.7651053667068481,
0.6582362651824951,
0.013354569673538208
],
[
0.8415976762771606,
0.7752041220664978,
0.8556082844734192
],
[
0.15770301222801208,
0.7554512619972229,
0.671163022518158
],
[
0.3332129716873169,
0.32373160123825073,
0.90801602602005
],
[
0.2936292886734009,
0.6595919728279114,
0.4601525664329529
],
[
0.33603885769844055,
0.1826116442680359,
0.4339997172355652
],
[
0.189936563372612,
0.8380933403968811,
0.7760428786277771
],
[
0.1826116442680359,
0.6639611124992371,
0.5660002827644348
],
[
0.8393921256065369,
0.6978896856307983,
0.11808943748474121
],
[
0.6584023237228394,
0.2752040922641754,
0.3556083142757416
],
[
0.7063707113265991,
0.3404080271720886,
0.4601525664329529
],
[
0.6667870283126831,
0.6762683987617493,
0.90801602602005
],
[
0.6582362651824951,
0.23489463329315186,
0.9866454005241394
],
[
0.3406709134578705,
0.2153579741716385,
0.8022910952568054
],
[
0.7752041220664978,
0.15840232372283936,
0.14439168572425842
],
[
0.15840232372283936,
0.2247958928346634,
0.8556082844734192
],
[
0.8422970175743103,
0.2445487082004547,
0.671163022518158
],
[
0.3422969877719879,
0.2554512917995453,
0.17116300761699677
],
[
0.6978896856307983,
0.16060787439346313,
0.8819105625152588
],
[
0.3173883557319641,
0.16396112740039825,
0.06600026786327362
],
[
0.8406709432601929,
0.2846420109272003,
0.3022910952568054
],
[
0.2752040922641754,
0.34159767627716064,
0.6443917155265808
],
[
0.34159767627716064,
0.7247958779335022,
0.3556083142757416
],
[
0.32373160123825073,
0.6667870283126831,
0.09198395162820816
],
[
0.15932908654212952,
0.7153579592704773,
0.3022910952568054
],
[
0.1667870283126831,
0.8237316012382507,
0.40801605582237244
],
[
0.7554512619972229,
0.8422970175743103,
0.32883697748184204
],
[
0.3100634217262268,
0.3380933701992035,
0.2760429084300995
],
[
0.2846420109272003,
0.15932908654212952,
0.6977089047431946
],
[
0.20637072622776031,
0.15959197282791138,
0.9601525664329529
],
[
0.7348946332931519,
0.1582362800836563,
0.5133545994758606
],
[
0.329002320766449,
0.829002320766449,
0.25
],
[
0.16396112740039825,
0.6826116442680359,
0.9339997172355652
],
[
0.6899365782737732,
0.6619066596031189,
0.2760429084300995
],
[
0.6762683987617493,
0.3332129716873169,
0.09198395162820816
],
[
0.23489463329315186,
0.3417637348175049,
0.013354569673538208
],
[
0.30211031436920166,
0.8393921256065369,
0.8819105625152588
],
[
0.8237316012382507,
0.8332129716873169,
0.59198397397995
],
[
0.8173883557319641,
0.33603885769844055,
0.5660002827644348
],
[
0.670997679233551,
0.17099766433238983,
0.25
],
[
0.3380933701992035,
0.6899365782737732,
0.7239571213722229
],
[
0.26510536670684814,
0.8417637348175049,
0.5133545994758606
],
[
0.8417637348175049,
0.7348946332931519,
0.4866454303264618
],
[
0.2153579741716385,
0.6593290567398071,
0.1977088898420334
],
[
0.33939212560653687,
0.8021103143692017,
0.6180894374847412
],
[
0.2445487082004547,
0.15770301222801208,
0.32883697748184204
],
[
0.8404080271720886,
0.20637072622776031,
0.03984742984175682
],
[
0.2247958928346634,
0.8415976762771606,
0.14439168572425842
],
[
0.7846420407295227,
0.3406709134578705,
0.1977088898420334
],
[
0.17626838386058807,
0.1667870283126831,
0.59198397397995
],
[
0.7153579592704773,
0.8406709432601929,
0.6977089047431946
],
[
0.19788968563079834,
0.33939212560653687,
0.3819105625152588
],
[
0.6639611124992371,
0.8173883557319641,
0.4339997172355652
],
[
0.17099766433238983,
0.329002320766449,
0.75
]
] |
{
"a": 5.802887916564941,
"b": 5.802887916564941,
"c": 52.37109375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
Cr11Ge19
|
hard_negative
| false
| null | 0
| 0.043539
| 0.043539
| true
|
[
"metallic"
] | null |
mp-672326
|
[
"Ru",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
44,
44,
44,
44
] | 16
| 2
|
[
[
0.5,
0.5,
0.2568869888782501
],
[
0,
0,
0.7568870186805725
],
[
0.840919017791748,
0.6521940231323242,
0.988660991191864
],
[
0,
0,
0.24311299622058868
],
[
0.659080982208252,
0.15219399333000183,
0.488660991191864
],
[
0.34091898798942566,
0.8478059768676758,
0.488660991191864
],
[
0.15908099710941315,
0.34780600666999817,
0.988660991191864
],
[
0.34780600666999817,
0.840919017791748,
0.011339000426232815
],
[
0.8478059768676758,
0.659080982208252,
0.511339008808136
],
[
0.6521940231323242,
0.15908099710941315,
0.011339000426232815
],
[
0.15219399333000183,
0.34091898798942566,
0.511339008808136
],
[
0.5,
0.5,
0.7431129813194275
],
[
0.34581899642944336,
0.15418100357055664,
0.25
],
[
0.6541810035705566,
0.8458189964294434,
0.25
],
[
0.15418100357055664,
0.6541810035705566,
0.75
],
[
0.8458189964294434,
0.34581899642944336,
0.75
]
] |
{
"a": 7.092154026031494,
"b": 7.092154026031494,
"c": 7.355496883392334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
In3Ru
|
general_inorganic
| false
| null | 0.2095
| 0.000303
| -0.23567
| false
| null | null |
mp-680383
|
[
"V",
"Ge"
] |
[
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,
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,
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,
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,
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,
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,
32,
32,
32,
32,
32,
32,
32,
32
] | 192
| 2
|
[
[
0.5,
0.5,
0.14642886817455292
],
[
0.5,
0.5,
0.79322350025177
],
[
0.5,
0.5,
0.6767576336860657
],
[
0,
0.5,
0.954903244972229
],
[
0,
0,
0.1166575625538826
],
[
0,
0.5,
0.7785415053367615
],
[
0.5,
0.5,
0.3232423961162567
],
[
0,
0,
0.9403349161148071
],
[
0.5,
0.5,
0.8535711169242859
],
[
0.5,
0.5,
0.383342444896698
],
[
0,
0,
0.29322350025177
],
[
0.5,
0,
0.10219021886587143
],
[
0,
0.5,
0.30815014243125916
],
[
0,
0,
0.3535711169242859
],
[
0,
0,
0.4119885265827179
],
[
0.5,
0.5,
0.9119884967803955
],
[
0.5,
0,
0.9848105907440186
],
[
0,
0,
0.05966509133577347
],
[
0.5,
0,
0.5151894092559814
],
[
0.5,
0,
0.3384246230125427
],
[
0.5,
0,
0.926103949546814
],
[
0.5,
0,
0.4549032151699066
],
[
0.5,
0.5,
0.0880114808678627
],
[
0,
0.5,
0.1313958764076233
],
[
0,
0,
0.6464288830757141
],
[
0.5,
0.5,
0.5596650838851929
],
[
0,
0.5,
0.3686041235923767
],
[
0.5,
0,
0.2785415053367615
],
[
0,
0.5,
0.42610394954681396
],
[
0,
0.5,
0.48481062054634094
],
[
0.5,
0.5,
0.7358441948890686
],
[
0,
0.5,
0.7214584946632385
],
[
0,
0.5,
0.545096755027771
],
[
0,
0,
0.8232423663139343
],
[
0,
0,
0.70677649974823
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.4697614908218384
],
[
0.5,
0,
0.22145847976207733
],
[
0.5,
0,
0.6313958764076233
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.2641558051109314
],
[
0,
0.5,
0.19184987246990204
],
[
0,
0,
0.7641558051109314
],
[
0.5,
0.5,
0.616657555103302
],
[
0,
0,
0.5302385091781616
],
[
0,
0,
0.2358441799879074
],
[
0.5,
0,
0.6918498873710632
],
[
0,
0.5,
0.07389604300260544
],
[
0.5,
0,
0.573896050453186
],
[
0,
0.5,
0.6615753769874573
],
[
0,
0,
0.1767576038837433
],
[
0,
0.5,
0.015189380384981632
],
[
0,
0,
0.5880115032196045
],
[
0.5,
0,
0.16157537698745728
],
[
0,
0.5,
0.6021901965141296
],
[
0,
0,
0
],
[
0,
0.5,
0.8978098034858704
],
[
0.5,
0,
0.045096781104803085
],
[
0,
0.5,
0.8384246230125427
],
[
0.5,
0.5,
0.030238499864935875
],
[
0.5,
0,
0.397809773683548
],
[
0.5,
0.5,
0.2067764848470688
],
[
0.5,
0,
0.8081501126289368
],
[
0.5,
0.5,
0.9697614908218384
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.44033491611480713
],
[
0,
0,
0.883342444896698
],
[
0.5,
0,
0.8686041235923767
],
[
0.28104186058044434,
0.15881064534187317,
0.1366337537765503
],
[
0.3375298082828522,
0.680817723274231,
0.765785813331604
],
[
0.28967031836509705,
0.658711314201355,
0.7022347450256348
],
[
0.15847830474376678,
0.24575255811214447,
0.33053427934646606
],
[
0.659534215927124,
0.689546525478363,
0.9430078268051147
],
[
0.18081773817539215,
0.8375298380851746,
0.734214186668396
],
[
0.21895812451839447,
0.6588106751441956,
0.6366337537765503
],
[
0.7632909417152405,
0.8418707251548767,
0.8469851613044739
],
[
0.8411893248558044,
0.28104186058044434,
0.8633662462234497
],
[
0.16478392481803894,
0.6768468618392944,
0.5728507041931152
],
[
0.2413882166147232,
0.6585988998413086,
0.9917728304862976
],
[
0.1585988849401474,
0.741388201713562,
0.5082271695137024
],
[
0.1664515733718872,
0.8265258073806763,
0.08862484246492386
],
[
0.7367090582847595,
0.3418707251548767,
0.3469851613044739
],
[
0.26329097151756287,
0.6581292748451233,
0.3469851613044739
],
[
0.7012755870819092,
0.6584940552711487,
0.879591703414917
],
[
0.20127557218074799,
0.8415059447288513,
0.3795916736125946
],
[
0.6624701619148254,
0.31918224692344666,
0.765785813331604
],
[
0.34162354469299316,
0.7944428324699402,
0.5409573912620544
],
[
0.22294755280017853,
0.8415111899375916,
0.02469678968191147
],
[
0.8375298380851746,
0.819182276725769,
0.2657858431339264
],
[
0.8416235446929932,
0.7055571675300598,
0.04095739871263504
],
[
0.6647839546203613,
0.8231531381607056,
0.07285071909427643
],
[
0.741388201713562,
0.8414011001586914,
0.4917728006839752
],
[
0.8053475022315979,
0.34098392724990845,
0.2816731929779053
],
[
0.32315313816070557,
0.16478392481803894,
0.4271492660045624
],
[
0.8335484266281128,
0.17347420752048492,
0.08862484246492386
],
[
0.34118935465812683,
0.21895812451839447,
0.3633662462234497
],
[
0.6768468618392944,
0.8352160453796387,
0.4271492660045624
],
[
0.7987244129180908,
0.1584940403699875,
0.3795916736125946
],
[
0.2586117684841156,
0.1585988849401474,
0.4917728006839752
],
[
0.1698846071958542,
0.330115407705307,
0.75
],
[
0.810453474521637,
0.840465784072876,
0.5569921731948853
],
[
0.3335484266281128,
0.3265257775783539,
0.5886248350143433
],
[
0.6861465573310852,
0.1609913855791092,
0.6044198870658875
],
[
0.34128865599632263,
0.28967031836509705,
0.29776525497436523
],
[
0.8415111899375916,
0.7770524621009827,
0.9753032326698303
],
[
0.7542474269866943,
0.15847830474376678,
0.6694657206535339
],
[
0.660991370677948,
0.1861465722322464,
0.8955801129341125
],
[
0.3415217101573944,
0.7457525730133057,
0.8305342793464661
],
[
0.15881064534187317,
0.7189581394195557,
0.8633662462234497
],
[
0.839008629322052,
0.6861465573310852,
0.39558008313179016
],
[
0.6664515733718872,
0.6734741926193237,
0.5886248350143433
],
[
0.8410574197769165,
0.7276336550712585,
0.6859159469604492
],
[
0.8409839272499084,
0.3053475022315979,
0.21832682192325592
],
[
0.34046581387519836,
0.31045347452163696,
0.9430078268051147
],
[
0.3410573899745941,
0.7723663449287415,
0.1859159767627716
],
[
0.7944428324699402,
0.6583764553070068,
0.45904260873794556
],
[
0.8418707251548767,
0.23670904338359833,
0.15301482379436493
],
[
0.6583764553070068,
0.20555716753005981,
0.5409573912620544
],
[
0.25424742698669434,
0.3415217101573944,
0.16946572065353394
],
[
0.7055571675300598,
0.15837645530700684,
0.9590426087379456
],
[
0.8265258073806763,
0.8335484266281128,
0.9113751649856567
],
[
0.6581292748451233,
0.7367090582847595,
0.6530148386955261
],
[
0.7189581394195557,
0.8411893248558044,
0.1366337537765503
],
[
0.3138534426689148,
0.839008629322052,
0.6044198870658875
],
[
0.7229475378990173,
0.6584888100624084,
0.5246967673301697
],
[
0.20555716753005981,
0.34162354469299316,
0.45904260873794556
],
[
0.7896703481674194,
0.841288685798645,
0.20223474502563477
],
[
0.819182276725769,
0.16247019171714783,
0.734214186668396
],
[
0.34151118993759155,
0.7229475378990173,
0.47530320286750793
],
[
0.840465784072876,
0.18954652547836304,
0.44300779700279236
],
[
0.8231531381607056,
0.33521607518196106,
0.9271492958068848
],
[
0.15848881006240845,
0.22294755280017853,
0.9753032326698303
],
[
0.6698846220970154,
0.1698846071958542,
0.25
],
[
0.841288685798645,
0.21032966673374176,
0.7977652549743652
],
[
0.24575255811214447,
0.841521680355072,
0.6694657206535339
],
[
0.15871134400367737,
0.7896703481674194,
0.7977652549743652
],
[
0.6585988998413086,
0.758611798286438,
0.008227190002799034
],
[
0.27236634492874146,
0.8410574197769165,
0.3140840232372284
],
[
0.15837645530700684,
0.2944428324699402,
0.04095739871263504
],
[
0.3414011001586914,
0.2413882166147232,
0.008227190002799034
],
[
0.1581292748451233,
0.7632909417152405,
0.15301482379436493
],
[
0.16247019171714783,
0.18081773817539215,
0.2657858431339264
],
[
0.18954652547836304,
0.15953418612480164,
0.5569921731948853
],
[
0.7276336550712585,
0.1589425951242447,
0.3140840232372284
],
[
0.1946524977684021,
0.6590160727500916,
0.2816731929779053
],
[
0.15901605784893036,
0.6946524977684021,
0.21832682192325592
],
[
0.6946524977684021,
0.8409839272499084,
0.7816731929779053
],
[
0.7103296518325806,
0.34128865599632263,
0.7022347450256348
],
[
0.7770524621009827,
0.15848881006240845,
0.02469678968191147
],
[
0.1609913855791092,
0.3138534426689148,
0.39558008313179016
],
[
0.6590160727500916,
0.8053475022315979,
0.7183268070220947
],
[
0.2987244427204132,
0.3415059745311737,
0.879591703414917
],
[
0.23670904338359833,
0.1581292748451233,
0.8469851613044739
],
[
0.330115407705307,
0.8301153779029846,
0.25
],
[
0.8414011001586914,
0.2586117684841156,
0.5082271695137024
],
[
0.689546525478363,
0.34046581387519836,
0.05699219927191734
],
[
0.3265257775783539,
0.6664515733718872,
0.41137516498565674
],
[
0.758611798286438,
0.3414011001586914,
0.9917728304862976
],
[
0.3053475022315979,
0.15901605784893036,
0.7816731929779053
],
[
0.17347420752048492,
0.1664515733718872,
0.9113751649856567
],
[
0.6584888100624084,
0.27705246210098267,
0.47530320286750793
],
[
0.6584940552711487,
0.2987244427204132,
0.1204083189368248
],
[
0.1861465722322464,
0.339008629322052,
0.10441990941762924
],
[
0.34098392724990845,
0.1946524977684021,
0.7183268070220947
],
[
0.6734741926193237,
0.3335484266281128,
0.41137516498565674
],
[
0.6589425802230835,
0.22763365507125854,
0.1859159767627716
],
[
0.658711314201355,
0.7103296518325806,
0.29776525497436523
],
[
0.8352160453796387,
0.32315313816070557,
0.5728507041931152
],
[
0.3415059745311737,
0.7012755870819092,
0.1204083189368248
],
[
0.7810418605804443,
0.34118935465812683,
0.6366337537765503
],
[
0.8415059447288513,
0.7987244129180908,
0.620408296585083
],
[
0.33521607518196106,
0.17684687674045563,
0.07285071909427643
],
[
0.31918224692344666,
0.3375298082828522,
0.2342141568660736
],
[
0.1584940403699875,
0.20127557218074799,
0.620408296585083
],
[
0.8301153779029846,
0.6698846220970154,
0.75
],
[
0.17684687674045563,
0.6647839546203613,
0.9271492958068848
],
[
0.841521680355072,
0.7542474269866943,
0.33053427934646606
],
[
0.1589425951242447,
0.27236634492874146,
0.6859159469604492
],
[
0.27705246210098267,
0.34151118993759155,
0.5246967673301697
],
[
0.6588106751441956,
0.7810418605804443,
0.3633662462234497
],
[
0.658478319644928,
0.25424742698669434,
0.8305342793464661
],
[
0.680817723274231,
0.6624701619148254,
0.2342141568660736
],
[
0.339008629322052,
0.8138534426689148,
0.8955801129341125
],
[
0.22763365507125854,
0.3410573899745941,
0.8140840530395508
],
[
0.3418707251548767,
0.26329097151756287,
0.6530148386955261
],
[
0.7723663449287415,
0.6589425802230835,
0.8140840530395508
],
[
0.2944428324699402,
0.8416235446929932,
0.9590426087379456
],
[
0.21032966673374176,
0.15871134400367737,
0.20223474502563477
],
[
0.7457525730133057,
0.658478319644928,
0.16946572065353394
],
[
0.15953418612480164,
0.810453474521637,
0.44300779700279236
],
[
0.8138534426689148,
0.660991370677948,
0.10441990941762924
],
[
0.31045347452163696,
0.659534215927124,
0.05699219927191734
]
] |
{
"a": 5.924176216125488,
"b": 5.924176216125488,
"c": 84.06295776367188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 118
|
V17Ge31
|
hard_negative
| false
| null | 0
| 0.013547
| -0.200119
| true
|
[
"metallic"
] | null |
mp-1009818
|
[
"C",
"N"
] |
[
6,
6,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.11191000044345856
],
[
0,
0,
0.38809001445770264
],
[
0,
0,
0.6119099855422974
],
[
0.5,
0.5,
0.8880900144577026
]
] |
{
"a": 2.4690001010894775,
"b": 2.4690001010894775,
"c": 5.991000175476074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
CN2
|
general_inorganic
| false
| null | 0.1347
| 0.730337
| 0.730337
| false
| null | null |
mp-1057216
|
[
"Li",
"S"
] |
[
3,
3,
16,
16
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
]
] |
{
"a": 2.9924960136413574,
"b": 2.9924960136413574,
"c": 7.483975887298584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
LiS
|
hard_negative
| true
| 2
| 0
| 0.309249
| -0.875894
| true
|
[
"li",
"sulfide",
"metallic"
] | null |
mp-1077125
|
[
"B",
"C"
] |
[
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.3437190055847168
],
[
0,
0,
0.1562809944152832
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.41988399624824524
],
[
0.5,
0,
0.08011599630117416
],
[
0,
0,
0.8437190055847168
],
[
0.5,
0.5,
0.6562809944152832
],
[
0,
0,
0.5
],
[
0,
0.5,
0.9198840260505676
],
[
0,
0.5,
0.5801159739494324
]
] |
{
"a": 2.516050100326538,
"b": 2.516050100326538,
"c": 11.409762382507324,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
BC5
|
hard_negative
| false
| null | 0
| 0.250323
| 0.22312
| true
|
[
"metallic"
] | null |
mp-1101854
|
[
"Li",
"B"
] |
[
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 24
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.15988300740718842
],
[
0,
0,
0.3401170074939728
],
[
0.8012775182723999,
0.8012775182723999,
0.5
],
[
0.6987224817276001,
0.6987224817276001,
0
],
[
0.3012774884700775,
0.6987224817276001,
0
],
[
0.6987224817276001,
0.3012774884700775,
0
],
[
0.5,
0.7496970295906067,
0.33041301369667053
],
[
0.5,
0.2503030002117157,
0.33041301369667053
],
[
0.2496969997882843,
0,
0.16958700120449066
],
[
0.7503029704093933,
0,
0.16958700120449066
],
[
0,
0,
0
],
[
0,
0,
0.6598830223083496
],
[
0.5,
0.5,
0.8401169776916504
],
[
0.3012774884700775,
0.3012774884700775,
0
],
[
0.1987224966287613,
0.1987224966287613,
0.5
],
[
0.8012775182723999,
0.1987224966287613,
0.5
],
[
0.1987224966287613,
0.8012775182723999,
0.5
],
[
0,
0.2496969997882843,
0.8304129838943481
],
[
0,
0.7503029704093933,
0.8304129838943481
],
[
0.7496970295906067,
0.5,
0.6695870161056519
],
[
0.2503030002117157,
0.5,
0.6695870161056519
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.515727996826172,
"b": 4.515727996826172,
"c": 8.173507690429688,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
LiB11
|
hard_negative
| true
| 2
| 0
| 0.830562
| 0.735385
| true
|
[
"li",
"metallic"
] | null |
mp-1198372
|
[
"Nb",
"Bi"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 126
| 2
|
[
[
0.5,
0.8421120047569275,
0.3683924973011017
],
[
0.5,
0.1578879952430725,
0.3683924973011017
],
[
0.3421120047569275,
0,
0.13160750269889832
],
[
0.6578879952430725,
0,
0.13160750269889832
],
[
0.3518050014972687,
0,
0.4069975018501282
],
[
0.6481950283050537,
0,
0.4069975018501282
],
[
0.5,
0.14819499850273132,
0.09300249814987183
],
[
0.5,
0.8518049716949463,
0.09300249814987183
],
[
0.5,
0.5,
0.3475694954395294
],
[
0,
0,
0.15243050456047058
],
[
0,
0.3496364951133728,
0.2679240107536316
],
[
0,
0.6503635048866272,
0.2679240107536316
],
[
0.8496364951133728,
0.5,
0.2320760041475296
],
[
0.1503635048866272,
0.5,
0.2320760041475296
],
[
0,
0,
0.42454850673675537
],
[
0.5,
0.5,
0.07545150071382523
],
[
0,
0.3421120047569275,
0.8683925271034241
],
[
0,
0.6578879952430725,
0.8683925271034241
],
[
0.8421120047569275,
0.5,
0.6316074728965759
],
[
0.1578879952430725,
0.5,
0.6316074728965759
],
[
0.8518049716949463,
0.5,
0.9069975018501282
],
[
0.14819499850273132,
0.5,
0.9069975018501282
],
[
0,
0.6481950283050537,
0.5930024981498718
],
[
0,
0.3518050014972687,
0.5930024981498718
],
[
0,
0,
0.8475695252418518
],
[
0.5,
0.5,
0.6524304747581482
],
[
0.5,
0.8496364951133728,
0.7679240107536316
],
[
0.5,
0.1503635048866272,
0.7679240107536316
],
[
0.3496364951133728,
0,
0.7320759892463684
],
[
0.6503635048866272,
0,
0.7320759892463684
],
[
0.5,
0.5,
0.9245485067367554
],
[
0,
0,
0.5754514932632446
],
[
0.3553434908390045,
0.6662895083427429,
0.29103100299835205
],
[
0.6446564793586731,
0.3337104916572571,
0.29103100299835205
],
[
0.3553434908390045,
0.3337104916572571,
0.29103100299835205
],
[
0.6446564793586731,
0.6662895083427429,
0.29103100299835205
],
[
0.16628949344158173,
0.1446564942598343,
0.20896899700164795
],
[
0.8337104916572571,
0.8553435206413269,
0.20896899700164795
],
[
0.8337104916572571,
0.1446564942598343,
0.20896899700164795
],
[
0.16628949344158173,
0.8553435206413269,
0.20896899700164795
],
[
0.5,
0.8587960004806519,
0.19745050370693207
],
[
0.5,
0.14120399951934814,
0.19745050370693207
],
[
0.35879600048065186,
0,
0.3025495111942291
],
[
0.6412039995193481,
0,
0.3025495111942291
],
[
0.5,
0.3003315031528473,
0.007466999813914299
],
[
0.5,
0.6996685266494751,
0.007466999813914299
],
[
0.8003314733505249,
0,
0.49253299832344055
],
[
0.1996684968471527,
0,
0.49253299832344055
],
[
0,
0.353536993265152,
0.1660355031490326
],
[
0,
0.6464629769325256,
0.1660355031490326
],
[
0.8535370230674744,
0.5,
0.3339644968509674
],
[
0.14646300673484802,
0.5,
0.3339644968509674
],
[
0,
0.3405424952507019,
0.4155850112438202
],
[
0,
0.6594575047492981,
0.4155850112438202
],
[
0.8405424952507019,
0.5,
0.084415003657341
],
[
0.1594575047492981,
0.5,
0.084415003657341
],
[
0.5,
0.5,
0.205702006816864
],
[
0,
0,
0.294297993183136
],
[
0.5,
0.1453620046377182,
0.4764294922351837
],
[
0.5,
0.8546379804611206,
0.4764294922351837
],
[
0.6453620195388794,
0,
0.023570500314235687
],
[
0.354638010263443,
0,
0.023570500314235687
],
[
0,
0,
0
],
[
0.3511505126953125,
0.3479675054550171,
0.41797998547554016
],
[
0.6488494873046875,
0.6520324945449829,
0.41797998547554016
],
[
0.3511505126953125,
0.6520324945449829,
0.41797998547554016
],
[
0.6488494873046875,
0.3479675054550171,
0.41797998547554016
],
[
0.8479675054550171,
0.1488495022058487,
0.08201999962329865
],
[
0.1520324945449829,
0.8511505126953125,
0.08201999962329865
],
[
0.1520324945449829,
0.1488495022058487,
0.08201999962329865
],
[
0.8479675054550171,
0.8511505126953125,
0.08201999962329865
],
[
0.3423979878425598,
0.33440500497817993,
0.13548250496387482
],
[
0.6576020121574402,
0.6655949950218201,
0.13548250496387482
],
[
0.3423979878425598,
0.6655949950218201,
0.13548250496387482
],
[
0.6576020121574402,
0.33440500497817993,
0.13548250496387482
],
[
0.8344050049781799,
0.157601997256279,
0.3645175099372864
],
[
0.16559499502182007,
0.8423979878425598,
0.3645175099372864
],
[
0.16559499502182007,
0.157601997256279,
0.3645175099372864
],
[
0.8344050049781799,
0.8423979878425598,
0.3645175099372864
],
[
0.8553435206413269,
0.16628949344158173,
0.791031002998352
],
[
0.1446564942598343,
0.8337104916572571,
0.791031002998352
],
[
0.8553435206413269,
0.8337104916572571,
0.791031002998352
],
[
0.1446564942598343,
0.16628949344158173,
0.791031002998352
],
[
0.6662895083427429,
0.6446564793586731,
0.708968997001648
],
[
0.3337104916572571,
0.3553434908390045,
0.708968997001648
],
[
0.3337104916572571,
0.6446564793586731,
0.708968997001648
],
[
0.6662895083427429,
0.3553434908390045,
0.708968997001648
],
[
0,
0.35879600048065186,
0.6974505186080933
],
[
0,
0.6412039995193481,
0.6974505186080933
],
[
0.8587960004806519,
0.5,
0.8025494813919067
],
[
0.14120399951934814,
0.5,
0.8025494813919067
],
[
0,
0.8003314733505249,
0.5074669718742371
],
[
0,
0.1996684968471527,
0.5074669718742371
],
[
0.3003315031528473,
0.5,
0.9925330281257629
],
[
0.6996685266494751,
0.5,
0.9925330281257629
],
[
0.5,
0.8535370230674744,
0.6660354733467102
],
[
0.5,
0.14646300673484802,
0.6660354733467102
],
[
0.353536993265152,
0,
0.8339645266532898
],
[
0.6464629769325256,
0,
0.8339645266532898
],
[
0.5,
0.8405424952507019,
0.9155849814414978
],
[
0.5,
0.1594575047492981,
0.9155849814414978
],
[
0.3405424952507019,
0,
0.5844150185585022
],
[
0.6594575047492981,
0,
0.5844150185585022
],
[
0,
0,
0.705702006816864
],
[
0.5,
0.5,
0.794297993183136
],
[
0,
0.6453620195388794,
0.9764295220375061
],
[
0,
0.354638010263443,
0.9764295220375061
],
[
0.1453620046377182,
0.5,
0.5235704779624939
],
[
0.8546379804611206,
0.5,
0.5235704779624939
],
[
0.5,
0.5,
0.5
],
[
0.8511505126953125,
0.8479675054550171,
0.9179800152778625
],
[
0.1488495022058487,
0.1520324945449829,
0.9179800152778625
],
[
0.8511505126953125,
0.1520324945449829,
0.9179800152778625
],
[
0.1488495022058487,
0.8479675054550171,
0.9179800152778625
],
[
0.3479675054550171,
0.6488494873046875,
0.5820199847221375
],
[
0.6520324945449829,
0.3511505126953125,
0.5820199847221375
],
[
0.6520324945449829,
0.6488494873046875,
0.5820199847221375
],
[
0.3479675054550171,
0.3511505126953125,
0.5820199847221375
],
[
0.8423979878425598,
0.8344050049781799,
0.6354824900627136
],
[
0.157601997256279,
0.16559499502182007,
0.6354824900627136
],
[
0.8423979878425598,
0.16559499502182007,
0.6354824900627136
],
[
0.157601997256279,
0.8344050049781799,
0.6354824900627136
],
[
0.33440500497817993,
0.6576020121574402,
0.8645175099372864
],
[
0.6655949950218201,
0.3423979878425598,
0.8645175099372864
],
[
0.6655949950218201,
0.6576020121574402,
0.8645175099372864
],
[
0.33440500497817993,
0.3423979878425598,
0.8645175099372864
]
] |
{
"a": 11.2846040725708,
"b": 11.2846040725708,
"c": 29.54795265197754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
Nb16Bi47
|
hard_negative
| false
| null | 0
| 0.268656
| 0.2583
| true
|
[
"metallic"
] | null |
mp-1218964
|
[
"Sn",
"Bi"
] |
[
50,
50,
83,
83
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
]
] |
{
"a": 6.163063049316406,
"b": 6.163063049316406,
"c": 3.2663111686706543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
SnBi
|
hard_negative
| false
| null | 0
| 0.134028
| 0.134028
| true
|
[
"metallic"
] | null |
mp-1220609
|
[
"Cr",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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
] | 48
| 2
|
[
[
0,
0,
0.34070199728012085
],
[
0,
0,
0.6592980027198792
],
[
0.8029829859733582,
0.30298298597335815,
0.25
],
[
0.19701699912548065,
0.6970170140266418,
0.25
],
[
0.8029829859733582,
0.6970170140266418,
0.25
],
[
0.19701699912548065,
0.30298298597335815,
0.25
],
[
0,
0.5,
0.4404209852218628
],
[
0,
0.5,
0.05957899987697601
],
[
0.5,
0.5,
0.8407019972801208
],
[
0.5,
0.5,
0.15929800271987915
],
[
0.30298298597335815,
0.8029829859733582,
0.75
],
[
0.6970170140266418,
0.19701699912548065,
0.75
],
[
0.30298298597335815,
0.19701699912548065,
0.75
],
[
0.6970170140266418,
0.8029829859733582,
0.75
],
[
0.5,
0,
0.9404209852218628
],
[
0.5,
0,
0.5595790147781372
],
[
0.24912700057029724,
0,
0.1281770020723343
],
[
0.5,
0.7491269707679749,
0.3718230128288269
],
[
0.5,
0.25087299942970276,
0.3718230128288269
],
[
0.7508730292320251,
0,
0.1281770020723343
],
[
0.3412129878997803,
0.5,
0.4153450131416321
],
[
0,
0.8412129878997803,
0.08465500175952911
],
[
0,
0.15878699719905853,
0.08465500175952911
],
[
0.6587870121002197,
0.5,
0.4153450131416321
],
[
0.1630454957485199,
0.5,
0.8403605222702026
],
[
0.5,
0.1630454957485199,
0.15963949263095856
],
[
0,
0.3369545042514801,
0.6596394777297974
],
[
0.3369545042514801,
0,
0.34036049246788025
],
[
0.20581449568271637,
0.20581449568271637,
0.5
],
[
0.29418548941612244,
0.29418548941612244,
0
],
[
0.20581449568271637,
0.7941855192184448,
0.5
],
[
0.7941855192184448,
0.20581449568271637,
0.5
],
[
0.7491269707679749,
0.5,
0.6281769871711731
],
[
0,
0.24912700057029724,
0.8718230128288269
],
[
0,
0.7508730292320251,
0.8718230128288269
],
[
0.25087299942970276,
0.5,
0.6281769871711731
],
[
0.8412129878997803,
0,
0.9153450131416321
],
[
0.5,
0.3412129878997803,
0.5846549868583679
],
[
0.5,
0.6587870121002197,
0.5846549868583679
],
[
0.15878699719905853,
0,
0.9153450131416321
],
[
0.6630455255508423,
0,
0.34036049246788025
],
[
0,
0.6630455255508423,
0.6596394777297974
],
[
0.5,
0.8369544744491577,
0.15963949263095856
],
[
0.8369544744491577,
0.5,
0.8403605222702026
],
[
0.7058144807815552,
0.7058144807815552,
0
],
[
0.7941855192184448,
0.7941855192184448,
0.5
],
[
0.7058144807815552,
0.29418548941612244,
0
],
[
0.29418548941612244,
0.7058144807815552,
0
]
] |
{
"a": 8.01207447052002,
"b": 8.01207447052002,
"c": 10.780287742614746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
NbCr2
|
hard_negative
| false
| null | 0
| 0.229518
| 0.229518
| true
|
[
"metallic"
] | null |
mp-1223637
|
[
"In",
"Sb"
] |
[
49,
49,
51,
51
] | 4
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.889480113983154,
"b": 5.889480113983154,
"c": 3.272753953933716,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
InSb
|
hard_negative
| false
| null | 0
| 0.115913
| -0.122108
| true
|
[
"metallic"
] | null |
mp-1223902
|
[
"Te",
"Hg"
] |
[
80,
80,
52,
52
] | 4
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.091206073760986,
"b": 6.091206073760986,
"c": 3.1188199520111084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
HgTe
|
hard_negative
| false
| null | 0
| 0.186236
| -0.0039
| true
|
[
"metallic"
] | null |
mp-1224785
|
[
"Ga",
"Sb"
] |
[
31,
31,
51,
51
] | 4
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.5068678855896,
"b": 5.5068678855896,
"c": 3.1814138889312744,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
GaSb
|
hard_negative
| false
| null | 0
| 0.184747
| -0.044525
| true
|
[
"metallic"
] | null |
mp-1226722
|
[
"Cd",
"Te"
] |
[
48,
48,
52,
52
] | 4
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.999407768249512,
"b": 5.999407768249512,
"c": 3.1659939289093018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
CdTe
|
hard_negative
| false
| null | 0
| 0.364069
| -0.196672
| true
|
[
"metallic"
] | null |
mp-1228806
|
[
"Al",
"Sb"
] |
[
13,
13,
51,
51
] | 4
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.435435771942139,
"b": 5.435435771942139,
"c": 3.200014114379883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
AlSb
|
hard_negative
| false
| null | 0
| 0.238581
| -0.014394
| true
|
[
"metallic"
] | null |
mp-181
|
[
"K",
"Ga"
] |
[
19,
19,
19,
19,
19,
19,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24
| 2
|
[
[
0,
0.5,
0.12654446065425873
],
[
0,
0.5,
0.37345555424690247
],
[
0,
0,
0.5
],
[
0.5,
0,
0.6265444755554199
],
[
0.5,
0,
0.8734555244445801
],
[
0.5,
0.5,
0
],
[
0.7942918539047241,
0,
0.27816903591156006
],
[
0.5,
0.2942918539047241,
0.22183094918727875
],
[
0.5,
0.8060581088066101,
0.39220279455184937
],
[
0.3060581088066101,
0,
0.10779719799757004
],
[
0.6939418911933899,
0,
0.10779719799757004
],
[
0.5,
0.1939419060945511,
0.39220279455184937
],
[
0.20570814609527588,
0,
0.27816903591156006
],
[
0.5,
0.7057081460952759,
0.22183094918727875
],
[
0.5,
0.5,
0.5
],
[
0.2942918539047241,
0.5,
0.7781690359115601
],
[
0,
0.7942918539047241,
0.7218309640884399
],
[
0,
0.3060581088066101,
0.8922027945518494
],
[
0.8060581088066101,
0.5,
0.6077972054481506
],
[
0.1939419060945511,
0.5,
0.6077972054481506
],
[
0,
0.6939418911933899,
0.8922027945518494
],
[
0.7057081460952759,
0.5,
0.7781690359115601
],
[
0,
0.20570814609527588,
0.7218309640884399
],
[
0,
0,
0
]
] |
{
"a": 6.232858657836914,
"b": 6.232858657836914,
"c": 14.711207389831543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
KGa3
|
general_inorganic
| false
| null | 0.2163
| 0
| -0.172616
| false
| null | null |
mp-2362466
|
[
"Ga",
"As"
] |
[
31,
31,
33,
33
] | 4
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.158000946044922,
"b": 5.158000946044922,
"c": 2.906989336013794,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
GaAs
|
hard_negative
| false
| null | 0
| 0.352699
| -0.093578
| true
|
[
"metallic"
] | null |
mp-30589
|
[
"Cu",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
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,
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
] | 90
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.20631878077983856
],
[
0.5,
0.5,
0.29368123412132263
],
[
0.5,
0,
0.051124438643455505
],
[
0.5,
0,
0.4488755464553833
],
[
0,
0.2446562796831131,
0.3741810619831085
],
[
0.7446562647819519,
0.5,
0.12581892311573029
],
[
0.2553437054157257,
0.5,
0.12581892311573029
],
[
0,
0.7553437352180481,
0.3741810619831085
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.7063187956809998
],
[
0,
0,
0.7936812043190002
],
[
0,
0.5,
0.5511244535446167
],
[
0,
0.5,
0.9488755464553833
],
[
0.5,
0.7446562647819519,
0.8741810917854309
],
[
0.2446562796831131,
0,
0.6258189082145691
],
[
0.7553437352180481,
0,
0.6258189082145691
],
[
0.5,
0.2553437054157257,
0.8741810917854309
],
[
0.7535597681999207,
0.24644021689891815,
0
],
[
0.24644021689891815,
0.24644021689891815,
0
],
[
0.7535597681999207,
0.7535597681999207,
0
],
[
0.24644021689891815,
0.7535597681999207,
0
],
[
0,
0.343575656414032,
0.2100389152765274
],
[
0.843575656414032,
0.5,
0.2899610996246338
],
[
0.15642434358596802,
0.5,
0.2899610996246338
],
[
0,
0.656424343585968,
0.2100389152765274
],
[
0.5,
0.8573819994926453,
0.2940966486930847
],
[
0.3573819696903229,
0,
0.20590336620807648
],
[
0.6426180005073547,
0,
0.20590336620807648
],
[
0.5,
0.14261803030967712,
0.2940966486930847
],
[
0.5,
0.75698322057724,
0.16943982243537903
],
[
0.2569831907749176,
0,
0.33056017756462097
],
[
0.74301677942276,
0,
0.33056017756462097
],
[
0.5,
0.2430168092250824,
0.16943982243537903
],
[
0.5,
0.6562659740447998,
0.04095238447189331
],
[
0.1562659591436386,
0,
0.4590476155281067
],
[
0.8437340259552002,
0,
0.4590476155281067
],
[
0.5,
0.3437340557575226,
0.04095238447189331
],
[
0,
0.28238987922668457,
0.08101774007081985
],
[
0.7823898792266846,
0.5,
0.41898226737976074
],
[
0.21761010587215424,
0.5,
0.41898226737976074
],
[
0,
0.7176101207733154,
0.08101774007081985
],
[
0.7443471550941467,
0.7556528449058533,
0.25
],
[
0.25565287470817566,
0.7556528449058533,
0.25
],
[
0.7443471550941467,
0.24434712529182434,
0.25
],
[
0.25565287470817566,
0.24434712529182434,
0.25
],
[
0.7636582255363464,
0.16254013776779175,
0.12126127630472183
],
[
0.6625401377677917,
0.7363417744636536,
0.37873873114585876
],
[
0.33745986223220825,
0.2636582553386688,
0.37873873114585876
],
[
0.33745986223220825,
0.7363417744636536,
0.37873873114585876
],
[
0.6625401377677917,
0.2636582553386688,
0.37873873114585876
],
[
0.23634174466133118,
0.8374598622322083,
0.12126127630472183
],
[
0.7636582255363464,
0.8374598622322083,
0.12126127630472183
],
[
0.23634174466133118,
0.16254013776779175,
0.12126127630472183
],
[
0.25355976819992065,
0.7464402318000793,
0.5
],
[
0.7464402318000793,
0.7464402318000793,
0.5
],
[
0.25355976819992065,
0.25355976819992065,
0.5
],
[
0.7464402318000793,
0.25355976819992065,
0.5
],
[
0.5,
0.843575656414032,
0.7100389003753662
],
[
0.343575656414032,
0,
0.7899610996246338
],
[
0.656424343585968,
0,
0.7899610996246338
],
[
0.5,
0.15642434358596802,
0.7100389003753662
],
[
0,
0.3573819696903229,
0.7940966486930847
],
[
0.8573819994926453,
0.5,
0.7059033513069153
],
[
0.14261803030967712,
0.5,
0.7059033513069153
],
[
0,
0.6426180005073547,
0.7940966486930847
],
[
0,
0.2569831907749176,
0.6694397926330566
],
[
0.75698322057724,
0.5,
0.8305602073669434
],
[
0.2430168092250824,
0.5,
0.8305602073669434
],
[
0,
0.74301677942276,
0.6694397926330566
],
[
0,
0.1562659591436386,
0.5409523844718933
],
[
0.6562659740447998,
0.5,
0.9590476155281067
],
[
0.3437340557575226,
0.5,
0.9590476155281067
],
[
0,
0.8437340259552002,
0.5409523844718933
],
[
0.5,
0.7823898792266846,
0.5810177326202393
],
[
0.28238987922668457,
0,
0.9189822673797607
],
[
0.7176101207733154,
0,
0.9189822673797607
],
[
0.5,
0.21761010587215424,
0.5810177326202393
],
[
0.24434712529182434,
0.25565287470817566,
0.75
],
[
0.7556528449058533,
0.25565287470817566,
0.75
],
[
0.24434712529182434,
0.7443471550941467,
0.75
],
[
0.7556528449058533,
0.7443471550941467,
0.75
],
[
0.2636582553386688,
0.6625401377677917,
0.6212612986564636
],
[
0.16254013776779175,
0.23634174466133118,
0.8787387013435364
],
[
0.8374598622322083,
0.7636582255363464,
0.8787387013435364
],
[
0.8374598622322083,
0.23634174466133118,
0.8787387013435364
],
[
0.16254013776779175,
0.7636582255363464,
0.8787387013435364
],
[
0.7363417744636536,
0.33745986223220825,
0.6212612986564636
],
[
0.2636582553386688,
0.33745986223220825,
0.6212612986564636
],
[
0.7363417744636536,
0.6625401377677917,
0.6212612986564636
]
] |
{
"a": 8.837188720703125,
"b": 8.837188720703125,
"c": 19.049428939819336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
LaCu4
|
hard_negative
| false
| null | 0
| 0.007858
| -0.144846
| true
|
[
"metallic"
] | null |
mp-31493
|
[
"Ga",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.3718523681163788
],
[
0.5,
0,
0.1281476467847824
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.8718523383140564
],
[
0,
0.5,
0.6281476616859436
],
[
0.5,
0.5,
0
],
[
0,
0.20794738829135895,
0.2226915806531906
],
[
0.7079473733901978,
0.5,
0.2773084342479706
],
[
0.29205262660980225,
0.5,
0.2773084342479706
],
[
0,
0.7920526266098022,
0.2226915806531906
],
[
0,
0.30627140402793884,
0.3907875716686249
],
[
0.8062713742256165,
0.5,
0.10921241343021393
],
[
0.19372861087322235,
0.5,
0.10921241343021393
],
[
0,
0.6937286257743835,
0.3907875716686249
],
[
0,
0,
0.5
],
[
0.5,
0.7079473733901978,
0.7226915955543518
],
[
0.20794738829135895,
0,
0.7773084044456482
],
[
0.7920526266098022,
0,
0.7773084044456482
],
[
0.5,
0.29205262660980225,
0.7226915955543518
],
[
0.5,
0.8062713742256165,
0.8907876014709473
],
[
0.30627140402793884,
0,
0.6092123985290527
],
[
0.6937286257743835,
0,
0.6092123985290527
],
[
0.5,
0.19372861087322235,
0.8907876014709473
]
] |
{
"a": 6.31483268737793,
"b": 6.31483268737793,
"c": 14.91977596282959,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
RbGa3
|
general_inorganic
| false
| null | 0.1472
| 0
| -0.168807
| false
| null | null |
mp-32880
|
[
"Cu",
"Br"
] |
[
29,
29,
35,
35
] | 4
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.095076084136963,
"b": 4.095076084136963,
"c": 5.532688140869141,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
CuBr
|
general_inorganic
| false
| null | 0.4449
| 0.001042
| -0.51657
| false
|
[
"halide"
] | null |
mp-542339
|
[
"In",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.12745343148708344
],
[
0,
0.5,
0.37254658341407776
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.6274534463882446
],
[
0.5,
0,
0.8725465536117554
],
[
0.5,
0.5,
0
],
[
0.5,
0.19672679901123047,
0.10903385281562805
],
[
0.6967267990112305,
0,
0.39096614718437195
],
[
0.30327320098876953,
0,
0.39096614718437195
],
[
0.5,
0.8032732009887695,
0.10903385281562805
],
[
0.5,
0.2930048108100891,
0.2792819142341614
],
[
0.7930048108100891,
0,
0.22071810066699982
],
[
0.2069951891899109,
0,
0.22071810066699982
],
[
0.5,
0.7069951891899109,
0.2792819142341614
],
[
0,
0,
0.5
],
[
0,
0.6967267990112305,
0.6090338826179504
],
[
0.19672679901123047,
0.5,
0.8909661173820496
],
[
0.8032732009887695,
0.5,
0.8909661173820496
],
[
0,
0.30327320098876953,
0.6090338826179504
],
[
0,
0.7930048108100891,
0.7792819142341614
],
[
0.2930048108100891,
0.5,
0.7207180857658386
],
[
0.7069951891899109,
0.5,
0.7207180857658386
],
[
0,
0.2069951891899109,
0.7792819142341614
]
] |
{
"a": 7.143290996551514,
"b": 7.143290996551514,
"c": 16.91581153869629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
CsIn3
|
hard_negative
| false
| null | 0
| 0
| -0.28025
| true
|
[
"metallic"
] | null |
mp-567752
|
[
"In",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 20
| 2
|
[
[
0,
0,
0.38812255859375
],
[
0.5,
0.5,
0.11187744140625
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.88812255859375
],
[
0,
0,
0.61187744140625
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.29507532715797424,
0,
0.003465550020337105
],
[
0,
0,
0.13903677463531494
],
[
0.5,
0.5,
0.36096322536468506
],
[
0.7049247026443481,
0,
0.003465550020337105
],
[
0.5,
0.7950752973556519,
0.49653443694114685
],
[
0.5,
0.20492467284202576,
0.49653443694114685
],
[
0.7950752973556519,
0.5,
0.5034655332565308
],
[
0.5,
0.5,
0.6390367746353149
],
[
0,
0,
0.8609632253646851
],
[
0.20492467284202576,
0.5,
0.5034655332565308
],
[
0,
0.29507532715797424,
0.9965344667434692
],
[
0,
0.7049247026443481,
0.9965344667434692
]
] |
{
"a": 6.969692230224609,
"b": 6.969692230224609,
"c": 16.78626823425293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
Cs2In3
|
hard_negative
| false
| null | 0
| 0.001915
| -0.29669
| true
|
[
"metallic"
] | null |
mp-574338
|
[
"Ga",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.12780489027500153
],
[
0.5,
0,
0.37219512462615967
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.6278048753738403
],
[
0,
0.5,
0.8721951246261597
],
[
0.7094953060150146,
0.5,
0.27483999729156494
],
[
0,
0.6923098564147949,
0.38907718658447266
],
[
0,
0.3076901435852051,
0.38907718658447266
],
[
0.29050469398498535,
0.5,
0.27483999729156494
],
[
0,
0.7905046939849854,
0.22515998780727386
],
[
0,
0.20949532091617584,
0.22515998780727386
],
[
0.8076901435852051,
0.5,
0.11092282086610794
],
[
0.19230985641479492,
0.5,
0.11092282086610794
],
[
0.5,
0.5,
0
],
[
0.20949532091617584,
0,
0.7748399972915649
],
[
0.5,
0.19230985641479492,
0.8890771865844727
],
[
0.5,
0.8076901435852051,
0.8890771865844727
],
[
0.7905046939849854,
0,
0.7748399972915649
],
[
0.5,
0.29050469398498535,
0.7251600027084351
],
[
0.5,
0.7094953060150146,
0.7251600027084351
],
[
0.3076901435852051,
0,
0.6109228134155273
],
[
0.6923098564147949,
0,
0.6109228134155273
],
[
0,
0,
0.5
]
] |
{
"a": 6.404019832611084,
"b": 6.404019832611084,
"c": 15.255518913269043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
CsGa3
|
hard_negative
| false
| null | 0
| 0
| -0.215088
| true
|
[
"metallic"
] | null |
mp-600067
|
[
"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,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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
] | 168
| 2
|
[
[
0.6131229996681213,
0.6123484969139099,
0.3873797357082367
],
[
0.11234849691390991,
0.8868770003318787,
0.11262024939060211
],
[
0.8876515030860901,
0.11312299966812134,
0.11262024939060211
],
[
0.38687700033187866,
0.3876515030860901,
0.3873797357082367
],
[
0.8876515030860901,
0.8868770003318787,
0.11262024939060211
],
[
0.11234849691390991,
0.11312299966812134,
0.11262024939060211
],
[
0.6131229996681213,
0.3876515030860901,
0.3873797357082367
],
[
0.38687700033187866,
0.6123484969139099,
0.3873797357082367
],
[
0.6146780252456665,
0.8865234851837158,
0.4361887574195862
],
[
0.3865234851837158,
0.8853219747543335,
0.06381125003099442
],
[
0.6134765148162842,
0.11467800289392471,
0.06381125003099442
],
[
0.3853220045566559,
0.11347649991512299,
0.4361887574195862
],
[
0.6134765148162842,
0.8853219747543335,
0.06381125003099442
],
[
0.3865234851837158,
0.11467800289392471,
0.06381125003099442
],
[
0.6146780252456665,
0.11347649991512299,
0.4361887574195862
],
[
0.3853220045566559,
0.8865234851837158,
0.4361887574195862
],
[
0.3836809992790222,
0.7945544719696045,
0.30993473529815674
],
[
0.2945545017719269,
0.11631900072097778,
0.19006524980068207
],
[
0.7054455280303955,
0.8836809992790222,
0.19006524980068207
],
[
0.6163190007209778,
0.20544549822807312,
0.30993473529815674
],
[
0.7054455280303955,
0.11631900072097778,
0.19006524980068207
],
[
0.2945545017719269,
0.8836809992790222,
0.19006524980068207
],
[
0.3836809992790222,
0.20544549822807312,
0.30993473529815674
],
[
0.6163190007209778,
0.7945544719696045,
0.30993473529815674
],
[
0.796836256980896,
0.796836256980896,
0
],
[
0.796836256980896,
0.203163743019104,
0
],
[
0.203163743019104,
0.796836256980896,
0
],
[
0.203163743019104,
0.203163743019104,
0
],
[
0.11312299966812134,
0.11234849691390991,
0.8873797655105591
],
[
0.6123484969139099,
0.38687700033187866,
0.6126202344894409
],
[
0.3876515030860901,
0.6131229996681213,
0.6126202344894409
],
[
0.8868770003318787,
0.8876515030860901,
0.8873797655105591
],
[
0.3876515030860901,
0.38687700033187866,
0.6126202344894409
],
[
0.6123484969139099,
0.6131229996681213,
0.6126202344894409
],
[
0.11312299966812134,
0.8876515030860901,
0.8873797655105591
],
[
0.8868770003318787,
0.11234849691390991,
0.8873797655105591
],
[
0.11467800289392471,
0.3865234851837158,
0.9361887574195862
],
[
0.8865234851837158,
0.3853220045566559,
0.5638112425804138
],
[
0.11347649991512299,
0.6146780252456665,
0.5638112425804138
],
[
0.8853219747543335,
0.6134765148162842,
0.9361887574195862
],
[
0.11347649991512299,
0.3853220045566559,
0.5638112425804138
],
[
0.8865234851837158,
0.6146780252456665,
0.5638112425804138
],
[
0.11467800289392471,
0.6134765148162842,
0.9361887574195862
],
[
0.8853219747543335,
0.3865234851837158,
0.9361887574195862
],
[
0.8836809992790222,
0.2945545017719269,
0.8099347352981567
],
[
0.7945544719696045,
0.6163190007209778,
0.6900652647018433
],
[
0.20544549822807312,
0.3836809992790222,
0.6900652647018433
],
[
0.11631900072097778,
0.7054455280303955,
0.8099347352981567
],
[
0.20544549822807312,
0.6163190007209778,
0.6900652647018433
],
[
0.7945544719696045,
0.3836809992790222,
0.6900652647018433
],
[
0.8836809992790222,
0.7054455280303955,
0.8099347352981567
],
[
0.11631900072097778,
0.2945545017719269,
0.8099347352981567
],
[
0.296836256980896,
0.296836256980896,
0.5
],
[
0.296836256980896,
0.703163743019104,
0.5
],
[
0.703163743019104,
0.296836256980896,
0.5
],
[
0.703163743019104,
0.703163743019104,
0.5
],
[
0.6502624750137329,
0.6856070160865784,
0.33384624123573303
],
[
0.18560700118541718,
0.8497375249862671,
0.16615374386310577
],
[
0.8143929839134216,
0.1502625048160553,
0.16615374386310577
],
[
0.3497374951839447,
0.314393013715744,
0.33384624123573303
],
[
0.8143929839134216,
0.8497375249862671,
0.16615374386310577
],
[
0.18560700118541718,
0.1502625048160553,
0.16615374386310577
],
[
0.6502624750137329,
0.314393013715744,
0.33384624123573303
],
[
0.3497374951839447,
0.6856070160865784,
0.33384624123573303
],
[
0.6844459772109985,
0.6230415105819702,
0.4460117518901825
],
[
0.12304150313138962,
0.8155540227890015,
0.0539882518351078
],
[
0.8769584894180298,
0.18444600701332092,
0.0539882518351078
],
[
0.3155539929866791,
0.3769584894180298,
0.4460117518901825
],
[
0.8769584894180298,
0.8155540227890015,
0.0539882518351078
],
[
0.12304150313138962,
0.18444600701332092,
0.0539882518351078
],
[
0.6844459772109985,
0.3769584894180298,
0.4460117518901825
],
[
0.3155539929866791,
0.6230415105819702,
0.4460117518901825
],
[
0.5,
0.3588944971561432,
0.40695375204086304
],
[
0.8588945269584656,
0,
0.09304624795913696
],
[
0.1411055028438568,
0,
0.09304624795913696
],
[
0.5,
0.6411054730415344,
0.40695375204086304
],
[
0.616255521774292,
0.5,
0.36258625984191895
],
[
0,
0.883744478225708,
0.13741375505924225
],
[
0,
0.1162554994225502,
0.13741375505924225
],
[
0.3837445080280304,
0.5,
0.36258625984191895
],
[
0.5,
0.20716050267219543,
0.29276975989341736
],
[
0.707160472869873,
0,
0.20723025500774384
],
[
0.29283949732780457,
0,
0.20723025500774384
],
[
0.5,
0.792839527130127,
0.29276975989341736
],
[
0.6361544728279114,
0.8753160238265991,
0.3636132478713989
],
[
0.37531599402427673,
0.8638455271720886,
0.13638675212860107
],
[
0.6246839761734009,
0.13615450263023376,
0.13638675212860107
],
[
0.36384549736976624,
0.12468399852514267,
0.3636132478713989
],
[
0.6246839761734009,
0.8638455271720886,
0.13638675212860107
],
[
0.37531599402427673,
0.13615450263023376,
0.13638675212860107
],
[
0.6361544728279114,
0.12468399852514267,
0.3636132478713989
],
[
0.36384549736976624,
0.8753160238265991,
0.3636132478713989
],
[
0.6791962385177612,
0.17919625341892242,
0.25
],
[
0.6791962385177612,
0.8208037614822388,
0.25
],
[
0.32080376148223877,
0.17919625341892242,
0.25
],
[
0.32080376148223877,
0.8208037614822388,
0.25
],
[
0.6884015202522278,
0.8144310116767883,
0.47392526268959045
],
[
0.31443101167678833,
0.8115984797477722,
0.02607475034892559
],
[
0.6855689883232117,
0.1884015053510666,
0.02607475034892559
],
[
0.3115985095500946,
0.18556900322437286,
0.47392526268959045
],
[
0.6855689883232117,
0.8115984797477722,
0.02607475034892559
],
[
0.31443101167678833,
0.1884015053510666,
0.02607475034892559
],
[
0.6884015202522278,
0.18556900322437286,
0.47392526268959045
],
[
0.3115985095500946,
0.8144310116767883,
0.47392526268959045
],
[
0.5,
0.1430705040693283,
0.45033174753189087
],
[
0.6430705189704895,
0,
0.04966824874281883
],
[
0.3569295108318329,
0,
0.04966824874281883
],
[
0.5,
0.8569294810295105,
0.45033174753189087
],
[
0.6344770193099976,
0,
0.4561527371406555
],
[
0.5,
0.8655229806900024,
0.04384725168347359
],
[
0.5,
0.13447700440883636,
0.04384725168347359
],
[
0.36552301049232483,
0,
0.4561527371406555
],
[
0.1502625048160553,
0.18560700118541718,
0.8338462710380554
],
[
0.6856070160865784,
0.3497374951839447,
0.6661537289619446
],
[
0.314393013715744,
0.6502624750137329,
0.6661537289619446
],
[
0.8497375249862671,
0.8143929839134216,
0.8338462710380554
],
[
0.314393013715744,
0.3497374951839447,
0.6661537289619446
],
[
0.6856070160865784,
0.6502624750137329,
0.6661537289619446
],
[
0.1502625048160553,
0.8143929839134216,
0.8338462710380554
],
[
0.8497375249862671,
0.18560700118541718,
0.8338462710380554
],
[
0.18444600701332092,
0.12304150313138962,
0.9460117220878601
],
[
0.6230415105819702,
0.3155539929866791,
0.5539882779121399
],
[
0.3769584894180298,
0.6844459772109985,
0.5539882779121399
],
[
0.8155540227890015,
0.8769584894180298,
0.9460117220878601
],
[
0.3769584894180298,
0.3155539929866791,
0.5539882779121399
],
[
0.6230415105819702,
0.6844459772109985,
0.5539882779121399
],
[
0.18444600701332092,
0.8769584894180298,
0.9460117220878601
],
[
0.8155540227890015,
0.12304150313138962,
0.9460117220878601
],
[
0,
0.8588945269584656,
0.906953752040863
],
[
0.3588944971561432,
0.5,
0.593046247959137
],
[
0.6411054730415344,
0.5,
0.593046247959137
],
[
0,
0.1411055028438568,
0.906953752040863
],
[
0.1162554994225502,
0,
0.862586259841919
],
[
0.5,
0.3837445080280304,
0.637413740158081
],
[
0.5,
0.616255521774292,
0.637413740158081
],
[
0.883744478225708,
0,
0.862586259841919
],
[
0,
0.707160472869873,
0.792769730091095
],
[
0.20716050267219543,
0.5,
0.707230269908905
],
[
0.792839527130127,
0.5,
0.707230269908905
],
[
0,
0.29283949732780457,
0.792769730091095
],
[
0.13615450263023376,
0.37531599402427673,
0.8636132478713989
],
[
0.8753160238265991,
0.36384549736976624,
0.6363867521286011
],
[
0.12468399852514267,
0.6361544728279114,
0.6363867521286011
],
[
0.8638455271720886,
0.6246839761734009,
0.8636132478713989
],
[
0.12468399852514267,
0.36384549736976624,
0.6363867521286011
],
[
0.8753160238265991,
0.6361544728279114,
0.6363867521286011
],
[
0.13615450263023376,
0.6246839761734009,
0.8636132478713989
],
[
0.8638455271720886,
0.37531599402427673,
0.8636132478713989
],
[
0.17919625341892242,
0.6791962385177612,
0.75
],
[
0.17919625341892242,
0.32080376148223877,
0.75
],
[
0.8208037614822388,
0.6791962385177612,
0.75
],
[
0.8208037614822388,
0.32080376148223877,
0.75
],
[
0.1884015053510666,
0.31443101167678833,
0.9739252328872681
],
[
0.8144310116767883,
0.3115985095500946,
0.5260747671127319
],
[
0.18556900322437286,
0.6884015202522278,
0.5260747671127319
],
[
0.8115984797477722,
0.6855689883232117,
0.9739252328872681
],
[
0.18556900322437286,
0.3115985095500946,
0.5260747671127319
],
[
0.8144310116767883,
0.6884015202522278,
0.5260747671127319
],
[
0.1884015053510666,
0.6855689883232117,
0.9739252328872681
],
[
0.8115984797477722,
0.31443101167678833,
0.9739252328872681
],
[
0,
0.6430705189704895,
0.9503317475318909
],
[
0.1430705040693283,
0.5,
0.5496682524681091
],
[
0.8569294810295105,
0.5,
0.5496682524681091
],
[
0,
0.3569295108318329,
0.9503317475318909
],
[
0.13447700440883636,
0.5,
0.9561527371406555
],
[
0,
0.36552301049232483,
0.5438472628593445
],
[
0,
0.6344770193099976,
0.5438472628593445
],
[
0.8655229806900024,
0.5,
0.9561527371406555
]
] |
{
"a": 13.582661628723145,
"b": 13.582661628723145,
"c": 22.066743850708008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
SiO2
|
general_inorganic
| false
| null | 5.8489
| 0.033441
| -3.23939
| false
|
[
"oxide",
"silicate"
] | null |
mp-632219
|
[
"H",
"Zr"
] |
[
40,
40,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
]
] |
{
"a": 3.287816047668457,
"b": 3.287816047668457,
"c": 5.008798122406006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
ZrH
|
hard_negative
| false
| null | 0
| 0.096271
| -0.395258
| true
|
[
"metallic"
] | null |
mp-639682
|
[
"O",
"Si"
] |
[
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
] | 30
| 2
|
[
[
0,
0,
0
],
[
0.7059929370880127,
0.5,
0.2877773344516754
],
[
0,
0.7940070629119873,
0.21222268044948578
],
[
0,
0.2059929221868515,
0.21222268044948578
],
[
0.2940070927143097,
0.5,
0.2877773344516754
],
[
0.5,
0.5,
0.5
],
[
0.2059929221868515,
0,
0.787777304649353
],
[
0.5,
0.2940070927143097,
0.712222695350647
],
[
0.5,
0.7059929370880127,
0.712222695350647
],
[
0.7940070629119873,
0,
0.787777304649353
],
[
0,
0.1815190315246582,
0.07909274101257324
],
[
0.6815190315246582,
0.5,
0.42090725898742676
],
[
0.3184809684753418,
0.5,
0.42090725898742676
],
[
0,
0.8184809684753418,
0.07909274101257324
],
[
0.5,
0.5,
0.23371349275112152
],
[
0,
0,
0.2662865221500397
],
[
0.8167715072631836,
0.3167715072631836,
0.25
],
[
0.8167715072631836,
0.6832284927368164,
0.25
],
[
0.1832284927368164,
0.3167715072631836,
0.25
],
[
0.1832284927368164,
0.6832284927368164,
0.25
],
[
0.5,
0.6815190315246582,
0.5790927410125732
],
[
0.1815190315246582,
0,
0.9209072589874268
],
[
0.8184809684753418,
0,
0.9209072589874268
],
[
0.5,
0.3184809684753418,
0.5790927410125732
],
[
0,
0,
0.7337135076522827
],
[
0.5,
0.5,
0.7662864923477173
],
[
0.3167715072631836,
0.8167715072631836,
0.75
],
[
0.3167715072631836,
0.1832284927368164,
0.75
],
[
0.6832284927368164,
0.8167715072631836,
0.75
],
[
0.6832284927368164,
0.1832284927368164,
0.75
]
] |
{
"a": 7.193679332733154,
"b": 7.193679332733154,
"c": 12.127172470092773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
SiO2
|
general_inorganic
| false
| null | 5.7946
| 0.034761
| -3.23807
| false
|
[
"oxide",
"silicate"
] | null |
mp-684580
|
[
"Ag",
"I"
] |
[
47,
47,
53,
53
] | 4
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.789159774780273,
"b": 4.789159774780273,
"c": 6.389545917510986,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 119
|
AgI
|
general_inorganic
| false
| null | 1.3143
| 0.003859
| -0.463901
| false
|
[
"halide"
] | null |
mp-10032
|
[
"Ge",
"Os"
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.6439405083656311,
0.5,
0.5320361256599426
],
[
0.3560594618320465,
0.5,
0.46796390414237976
],
[
0.3987385928630829,
0,
0.10856938362121582
],
[
0.6012614369392395,
0,
0.8914306163787842
],
[
0.1439405381679535,
0,
0.5320361256599426
],
[
0.8560594916343689,
0,
0.46796390414237976
],
[
0.8987385630607605,
0.5,
0.10856938362121582
],
[
0.10126140713691711,
0.5,
0.8914306163787842
],
[
0.8452727794647217,
0,
0.7985828518867493
],
[
0.15472722053527832,
0,
0.20141716301441193
],
[
0.3452727794647217,
0.5,
0.7985828518867493
],
[
0.6547272205352783,
0.5,
0.20141716301441193
]
] |
{
"a": 9.001245498657227,
"b": 3.1140849590301514,
"c": 7.716203689575195,
"alpha": 90,
"beta": 119.20988464355469,
"gamma": 90
}
| 12
|
Ge2Os
|
hard_negative
| false
| null | 0
| 0
| -0.083479
| true
|
[
"metallic"
] | null |
mp-1025067
|
[
"Ge",
"Re"
] |
[
75,
75,
75,
75,
32,
32,
32,
32,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.3494589626789093,
0.5,
0.8097702264785767
],
[
0.6505410671234131,
0.5,
0.19022977352142334
],
[
0.8494589328765869,
0,
0.8097702264785767
],
[
0.1505410522222519,
0,
0.19022977352142334
],
[
0.8503915071487427,
0,
0.4597727954387665
],
[
0.14960846304893494,
0,
0.5402271747589111
],
[
0.09974536299705505,
0.5,
0.8879690766334534
],
[
0.9002546072006226,
0.5,
0.11203090846538544
],
[
0.35039153695106506,
0.5,
0.4597727954387665
],
[
0.6496084928512573,
0.5,
0.5402271747589111
],
[
0.5997453927993774,
0,
0.8879690766334534
],
[
0.40025463700294495,
0,
0.11203090846538544
]
] |
{
"a": 9.051641464233398,
"b": 3.2105700969696045,
"c": 7.524377822875977,
"alpha": 90,
"beta": 117.81303405761719,
"gamma": 90
}
| 12
|
ReGe2
|
hard_negative
| false
| null | 0
| 0.014889
| 0.014889
| true
|
[
"metallic"
] | null |
mp-1025159
|
[
"Rh",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45,
45,
45
] | 14
| 2
|
[
[
0.37887194752693176,
0.5,
0.5463585257530212
],
[
0.12112805247306824,
0,
0.45364147424697876
],
[
0.1344328671693802,
0.5,
0.9807026386260986
],
[
0.365567147731781,
0,
0.019297370687127113
],
[
0.8788719773292542,
0,
0.5463585257530212
],
[
0.6211280226707458,
0.5,
0.45364147424697876
],
[
0.634432852268219,
0,
0.9807026386260986
],
[
0.865567147731781,
0.5,
0.019297370687127113
],
[
0.23475408554077148,
0.5,
0.7179200053215027
],
[
0.2652459144592285,
0,
0.2820800244808197
],
[
0,
0,
0
],
[
0.7347540855407715,
0,
0.7179200053215027
],
[
0.7652459144592285,
0.5,
0.2820800244808197
],
[
0.5,
0.5,
0
]
] |
{
"a": 13.014530181884766,
"b": 3.983647108078003,
"c": 6.8501362800598145,
"alpha": 90,
"beta": 119.01846313476562,
"gamma": 90
}
| 12
|
Te4Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.435489
| true
|
[
"metallic"
] | null |
mp-1025442
|
[
"I",
"Ir"
] |
[
77,
77,
77,
77,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0,
0.8334360122680664,
0.5
],
[
0.5,
0.6665639877319336,
0.5
],
[
0.5,
0.3334360122680664,
0.5
],
[
0,
0.1665639728307724,
0.5
],
[
0.7558494210243225,
0.6781638860702515,
0.28014829754829407
],
[
0.7441505789756775,
0.8218361139297485,
0.7198516726493835
],
[
0.2441505491733551,
0.6781638860702515,
0.7198516726493835
],
[
0.2558494508266449,
0.8218361139297485,
0.28014829754829407
],
[
0.2893606424331665,
0.5,
0.27839481830596924
],
[
0.2106393575668335,
0,
0.7216051816940308
],
[
0.2558494508266449,
0.17816387116909027,
0.28014829754829407
],
[
0.2441505491733551,
0.3218361437320709,
0.7198516726493835
],
[
0.7441505789756775,
0.17816387116909027,
0.7198516726493835
],
[
0.7558494210243225,
0.3218361437320709,
0.28014829754829407
],
[
0.7893606424331665,
0,
0.27839481830596924
],
[
0.7106393575668335,
0.5,
0.7216051816940308
]
] |
{
"a": 6.886004447937012,
"b": 11.946109771728516,
"c": 7.1110687255859375,
"alpha": 90,
"beta": 107.07279205322266,
"gamma": 90
}
| 12
|
IrI3
|
general_inorganic
| false
| null | 1.3847
| 0
| -0.44097
| false
|
[
"halide"
] | null |
mp-1028
|
[
"V",
"Te"
] |
[
23,
23,
23,
23,
23,
23,
52,
52,
52,
52,
52,
52,
52,
52
] | 14
| 2
|
[
[
0.7427234649658203,
0,
0.7106848955154419
],
[
0.7572765350341797,
0.5,
0.2893151044845581
],
[
0,
0,
0
],
[
0.24272343516349792,
0.5,
0.7106848955154419
],
[
0.2572765648365021,
0,
0.2893151044845581
],
[
0.5,
0.5,
0
],
[
0.8642309904098511,
0.5,
0.0241269301623106
],
[
0.6357690095901489,
0,
0.9758730530738831
],
[
0.8871234655380249,
0,
0.5475191473960876
],
[
0.6128765344619751,
0.5,
0.45248082280158997
],
[
0.3642309904098511,
0,
0.0241269301623106
],
[
0.13576900959014893,
0.5,
0.9758730530738831
],
[
0.3871234655380249,
0.5,
0.5475191473960876
],
[
0.1128765270113945,
0,
0.45248082280158997
]
] |
{
"a": 14.03491497039795,
"b": 3.997764825820923,
"c": 6.915975093841553,
"alpha": 90,
"beta": 117.84809875488281,
"gamma": 90
}
| 12
|
V3Te4
|
hard_negative
| false
| null | 0
| 0.014481
| -0.559394
| true
|
[
"metallic"
] | null |
mp-1038767
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.3784063160419464,
0.5,
0.20801474153995514
],
[
0.1215936690568924,
0,
0.791985273361206
],
[
0.8784063458442688,
0,
0.20801474153995514
],
[
0.6215936541557312,
0.5,
0.791985273361206
],
[
0.12726649641990662,
0.5,
0.29057949781417847
],
[
0.3727335035800934,
0,
0.7094205021858215
],
[
0.627266526222229,
0,
0.29057949781417847
],
[
0.872733473777771,
0.5,
0.7094205021858215
]
] |
{
"a": 11.460131645202637,
"b": 3.092740058898926,
"c": 5.266737937927246,
"alpha": 90,
"beta": 114.45158386230469,
"gamma": 90
}
| 12
|
MgCd
|
hard_negative
| false
| null | 0
| 0.038186
| -0.056446
| true
|
[
"metallic"
] | null |
mp-1038816
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3569716215133667,
0.5,
0.5553219318389893
],
[
0.1430283933877945,
0,
0.44467809796333313
],
[
0.8569716215133667,
0,
0.5553219318389893
],
[
0.6430283784866333,
0.5,
0.44467809796333313
],
[
0.12899881601333618,
0.5,
0.9341916441917419
],
[
0.3710011839866638,
0,
0.06580834835767746
],
[
0.6289988160133362,
0,
0.9341916441917419
],
[
0.8710011839866638,
0.5,
0.06580834835767746
]
] |
{
"a": 11.209278106689453,
"b": 3.385115623474121,
"c": 5.943700313568115,
"alpha": 90,
"beta": 111.51526641845703,
"gamma": 90
}
| 12
|
CeMg
|
hard_negative
| false
| null | 0
| 0.01645
| -0.019942
| true
|
[
"metallic"
] | null |
mp-1038896
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
83,
83,
83,
83,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.19946299493312836,
0,
0.6438329815864563
],
[
0.30053699016571045,
0.5,
0.3561669886112213
],
[
0.6994630098342896,
0.5,
0.6438329815864563
],
[
0.8005369901657104,
0,
0.3561669886112213
],
[
0.3434619903564453,
0.5,
0.9663299918174744
],
[
0.4433070123195648,
0,
0.6555600166320801
],
[
0.056692998856306076,
0.5,
0.3444400131702423
],
[
0.1565379947423935,
0,
0.03367000073194504
],
[
0.8434619903564453,
0,
0.9663299918174744
],
[
0.9433069825172424,
0.5,
0.6555600166320801
],
[
0.5566930174827576,
0,
0.3444400131702423
],
[
0.6565380096435547,
0.5,
0.03367000073194504
]
] |
{
"a": 13.321443557739258,
"b": 3.5627939701080322,
"c": 7.929988861083984,
"alpha": 90,
"beta": 107.98064422607422,
"gamma": 90
}
| 12
|
MgBi2
|
hard_negative
| false
| null | 0
| 0.094179
| -0.00508
| true
|
[
"metallic"
] | null |
mp-1038906
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.19188499450683594,
0.5,
0.12921099364757538
],
[
0.47186899185180664,
0.5,
0.18207000195980072
],
[
0.028131000697612762,
0,
0.8179299831390381
],
[
0.30811500549316406,
0,
0.8707889914512634
],
[
0.6918849945068359,
0,
0.12921099364757538
],
[
0.9718689918518066,
0,
0.18207000195980072
],
[
0.5281310081481934,
0.5,
0.8179299831390381
],
[
0.8081150054931641,
0.5,
0.8707889914512634
],
[
0.36831098794937134,
0,
0.47443801164627075
],
[
0.13168899714946747,
0.5,
0.5255619883537292
],
[
0.8683109879493713,
0.5,
0.47443801164627075
],
[
0.6316890120506287,
0,
0.5255619883537292
]
] |
{
"a": 12.994128227233887,
"b": 3.359231948852539,
"c": 7.540647029876709,
"alpha": 90,
"beta": 106.89512634277344,
"gamma": 90
}
| 12
|
Mg2Bi
|
hard_negative
| false
| null | 0
| 0.161428
| 0.01254
| true
|
[
"metallic"
] | null |
mp-1038936
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.6271020174026489,
0.5,
0.7914429903030396
],
[
0.8728979825973511,
0,
0.20855699479579926
],
[
0.12710200250148773,
0,
0.7914429903030396
],
[
0.37289801239967346,
0.5,
0.20855699479579926
],
[
0.8815510272979736,
0.5,
0.7219759821891785
],
[
0.6184489727020264,
0,
0.27802398800849915
],
[
0.38155099749565125,
0,
0.7219759821891785
],
[
0.11844900250434875,
0.5,
0.27802398800849915
]
] |
{
"a": 11.821049690246582,
"b": 3.5655040740966797,
"c": 5.3241705894470215,
"alpha": 90,
"beta": 101.47203063964844,
"gamma": 90
}
| 12
|
MgBi
|
hard_negative
| false
| null | 0
| 0.081487
| -0.067401
| true
|
[
"metallic"
] | null |
mp-1038955
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5138814449310303,
0,
0.3173719048500061
],
[
0.9861185550689697,
0.5,
0.6826280951499939
],
[
0.01388143002986908,
0.5,
0.3173719048500061
],
[
0.4861185848712921,
0,
0.6826280951499939
],
[
0.7922936081886292,
0,
0.35491257905960083
],
[
0.6509814262390137,
0.5,
0.03448028117418289
],
[
0.8490185737609863,
0,
0.9655197262763977
],
[
0.7077063918113708,
0.5,
0.6450874209403992
],
[
0.29229360818862915,
0.5,
0.35491257905960083
],
[
0.15098139643669128,
0,
0.03448028117418289
],
[
0.3490186035633087,
0.5,
0.9655197262763977
],
[
0.20770637691020966,
0,
0.6450874209403992
]
] |
{
"a": 13.260944366455078,
"b": 3.1802704334259033,
"c": 7.435354709625244,
"alpha": 90,
"beta": 102.98164367675781,
"gamma": 90
}
| 12
|
CeMg2
|
hard_negative
| false
| null | 0
| 0.030144
| -0.018379
| true
|
[
"metallic"
] | null |
mp-1039008
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.31181061267852783,
0,
0.8888209462165833
],
[
0.017271580174565315,
0,
0.7838309407234192
],
[
0.9827284216880798,
0,
0.21616902947425842
],
[
0.6881893873214722,
0,
0.11117904633283615
],
[
0.8118106126785278,
0.5,
0.8888209462165833
],
[
0.5172715783119202,
0.5,
0.7838309407234192
],
[
0.48272842168807983,
0.5,
0.21616902947425842
],
[
0.18818938732147217,
0.5,
0.11117904633283615
],
[
0.15683183073997498,
0.5,
0.5582050681114197
],
[
0.8431681990623474,
0.5,
0.4417949318885803
],
[
0.6568318009376526,
0,
0.5582050681114197
],
[
0.343168169260025,
0,
0.4417949318885803
]
] |
{
"a": 10.422136306762695,
"b": 3.1912693977355957,
"c": 9.611753463745117,
"alpha": 90,
"beta": 111.76434326171875,
"gamma": 90
}
| 12
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.050065
| 0.025804
| true
|
[
"metallic"
] | null |
mp-1039108
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8254050016403198,
0,
0.36455199122428894
],
[
0.6745949983596802,
0.5,
0.6354479789733887
],
[
0.3254050016403198,
0.5,
0.36455199122428894
],
[
0.17459499835968018,
0,
0.6354479789733887
],
[
0.6367890238761902,
0.5,
0.032457999885082245
],
[
0.5306389927864075,
0,
0.2723909914493561
],
[
0.9693610072135925,
0.5,
0.7276089787483215
],
[
0.8632109761238098,
0,
0.9675419926643372
],
[
0.1367889940738678,
0,
0.032457999885082245
],
[
0.030639000236988068,
0.5,
0.2723909914493561
],
[
0.46936100721359253,
0,
0.7276089787483215
],
[
0.3632110059261322,
0.5,
0.9675419926643372
]
] |
{
"a": 12.833477973937988,
"b": 3.54913592338562,
"c": 7.88414192199707,
"alpha": 90,
"beta": 107.48890686035156,
"gamma": 90
}
| 12
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.109269
| -0.008229
| true
|
[
"metallic"
] | null |
mp-1039204
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12
| 2
|
[
[
0.8075055480003357,
0,
0.3580726683139801
],
[
0.6924944519996643,
0.5,
0.6419273018836975
],
[
0.3075055181980133,
0.5,
0.3580726683139801
],
[
0.1924944818019867,
0,
0.6419273018836975
],
[
0.6381574869155884,
0.5,
0.021802140399813652
],
[
0.5339290499687195,
0,
0.30984973907470703
],
[
0.9660709500312805,
0.5,
0.690150260925293
],
[
0.8618425130844116,
0,
0.9781978726387024
],
[
0.138157457113266,
0,
0.021802140399813652
],
[
0.03392903879284859,
0.5,
0.30984973907470703
],
[
0.4660709500312805,
0,
0.690150260925293
],
[
0.361842542886734,
0.5,
0.9781978726387024
]
] |
{
"a": 11.710010528564453,
"b": 3.071223735809326,
"c": 7.493045330047607,
"alpha": 90,
"beta": 108.58953857421875,
"gamma": 90
}
| 12
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.059305
| -0.003783
| true
|
[
"metallic"
] | null |
mp-1039319
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | 12
| 2
|
[
[
0.8037723302841187,
0.5,
0.8557532429695129
],
[
0.5268423557281494,
0.5,
0.7985296845436096
],
[
0.9731576442718506,
0,
0.20147033035755157
],
[
0.6962276697158813,
0,
0.14424674212932587
],
[
0.30377233028411865,
0,
0.8557532429695129
],
[
0.026842370629310608,
0,
0.7985296845436096
],
[
0.4731576442718506,
0.5,
0.20147033035755157
],
[
0.19622765481472015,
0.5,
0.14424674212932587
],
[
0.6380580067634583,
0,
0.5270898938179016
],
[
0.8619419932365417,
0.5,
0.4729101061820984
],
[
0.13805803656578064,
0.5,
0.5270898938179016
],
[
0.36194196343421936,
0,
0.4729101061820984
]
] |
{
"a": 11.852021217346191,
"b": 3.114307165145874,
"c": 7.305283546447754,
"alpha": 90,
"beta": 105.99822235107422,
"gamma": 90
}
| 12
|
Mg2Cd
|
hard_negative
| false
| null | 0
| 0.058543
| -0.006913
| true
|
[
"metallic"
] | null |
mp-1039350
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.39487534761428833,
0.5,
0.1704544872045517
],
[
0.10512465983629227,
0,
0.8295454978942871
],
[
0.8948753476142883,
0,
0.1704544872045517
],
[
0.6051246523857117,
0.5,
0.8295454978942871
],
[
0.14831209182739258,
0.5,
0.361680269241333
],
[
0.3516879081726074,
0,
0.638319730758667
],
[
0.6483120918273926,
0,
0.361680269241333
],
[
0.8516879081726074,
0.5,
0.638319730758667
]
] |
{
"a": 12.371783256530762,
"b": 3.751650094985962,
"c": 5.818995952606201,
"alpha": 90,
"beta": 111.00528717041016,
"gamma": 90
}
| 12
|
CaMg
|
hard_negative
| false
| null | 0
| 0.047776
| -0.040348
| true
|
[
"metallic"
] | null |
mp-1039397
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.17077426612377167,
0.5,
0.12528559565544128
],
[
0.4714699685573578,
0.5,
0.2772601842880249
],
[
0.028530040755867958,
0,
0.7227398157119751
],
[
0.3292257487773895,
0,
0.8747144341468811
],
[
0.6707742810249329,
0,
0.12528559565544128
],
[
0.9714699387550354,
0,
0.2772601842880249
],
[
0.5285300612449646,
0.5,
0.7227398157119751
],
[
0.8292257189750671,
0.5,
0.8747144341468811
],
[
0.32692205905914307,
0,
0.4581226706504822
],
[
0.17307792603969574,
0.5,
0.5418773293495178
],
[
0.8269220590591431,
0.5,
0.4581226706504822
],
[
0.6730779409408569,
0,
0.5418773293495178
]
] |
{
"a": 13.439908981323242,
"b": 3.7730231285095215,
"c": 8.934574127197266,
"alpha": 90,
"beta": 110.3053207397461,
"gamma": 90
}
| 12
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.035187
| -0.023562
| true
|
[
"metallic"
] | null |
mp-1045643
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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
] | 44
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8440539836883545,
0.5,
0.9629510045051575
],
[
0.6559460163116455,
0,
0.03704899922013283
],
[
0.7428269982337952,
0.5,
0.5765429735183716
],
[
0.7571730017662048,
0,
0.42345699667930603
],
[
0.5681890249252319,
0.5,
0.8721399903297424
],
[
0.9318109750747681,
0,
0.12785999476909637
],
[
0.518310010433197,
0.5,
0.6750479936599731
],
[
0.981689989566803,
0,
0.32495200634002686
],
[
0.5,
0,
0.5
],
[
0.3440540134906769,
0,
0.9629510045051575
],
[
0.15594600141048431,
0.5,
0.03704899922013283
],
[
0.24282699823379517,
0,
0.5765429735183716
],
[
0.25717300176620483,
0.5,
0.42345699667930603
],
[
0.06818900257349014,
0,
0.8721399903297424
],
[
0.43181100487709045,
0.5,
0.12785999476909637
],
[
0.018309999257326126,
0,
0.6750479936599731
],
[
0.481689989566803,
0.5,
0.32495200634002686
],
[
0,
0,
0
],
[
0.5981280207633972,
0.5,
0.7719290256500244
],
[
0.9018719792366028,
0,
0.22807100415229797
],
[
0.7022070288658142,
0,
0.9199259877204895
],
[
0.7977929711341858,
0.5,
0.0800739973783493
],
[
0.9340389966964722,
0.5,
0.869251012802124
],
[
0.5659610033035278,
0,
0.13074900209903717
],
[
0.8813650012016296,
0.5,
0.6695740222930908
],
[
0.6186349987983704,
0,
0.33042600750923157
],
[
0.614874005317688,
0,
0.6162130236625671
],
[
0.885125994682312,
0.5,
0.38378700613975525
],
[
0.8702790141105652,
0,
0.5357159972190857
],
[
0.6297209858894348,
0.5,
0.4642840027809143
],
[
0.5,
0.5,
0
],
[
0.09812799841165543,
0,
0.7719290256500244
],
[
0.40187200903892517,
0.5,
0.22807100415229797
],
[
0.20220699906349182,
0.5,
0.9199259877204895
],
[
0.2977930009365082,
0,
0.0800739973783493
],
[
0.43403899669647217,
0,
0.869251012802124
],
[
0.06596100330352783,
0.5,
0.13074900209903717
],
[
0.38136500120162964,
0,
0.6695740222930908
],
[
0.11863499879837036,
0.5,
0.33042600750923157
],
[
0.11487399786710739,
0.5,
0.6162130236625671
],
[
0.385125994682312,
0,
0.38378700613975525
],
[
0.3702790141105652,
0.5,
0.5357159972190857
],
[
0.129721000790596,
0,
0.4642840027809143
]
] |
{
"a": 9.814064025878906,
"b": 2.918987989425659,
"c": 17.75140953063965,
"alpha": 90,
"beta": 98.47501373291016,
"gamma": 90
}
| 12
|
Ti9O13
|
hard_negative
| false
| null | 0
| 0.140704
| -3.126782
| true
|
[
"oxide",
"metallic"
] | null |
mp-1045694
|
[
"O",
"Cu"
] |
[
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,
8
] | 44
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8525279760360718,
0.5,
0.9581230282783508
],
[
0.6474720239639282,
0,
0.04187700152397156
],
[
0.7511730194091797,
0.5,
0.5824729800224304
],
[
0.7488269805908203,
0,
0.4175269901752472
],
[
0.5606380105018616,
0.5,
0.8760719895362854
],
[
0.9393619894981384,
0,
0.123928003013134
],
[
0.5060790181159973,
0.5,
0.6701430082321167
],
[
0.9939209818840027,
0,
0.3298569917678833
],
[
0.5,
0,
0.5
],
[
0.35252800583839417,
0,
0.9581230282783508
],
[
0.14747199416160583,
0.5,
0.04187700152397156
],
[
0.2511729896068573,
0,
0.5824729800224304
],
[
0.2488269954919815,
0.5,
0.4175269901752472
],
[
0.06063799932599068,
0,
0.8760719895362854
],
[
0.4393619894981384,
0.5,
0.123928003013134
],
[
0.0060789999552071095,
0,
0.6701430082321167
],
[
0.4939210116863251,
0.5,
0.3298569917678833
],
[
0,
0,
0
],
[
0.6165500283241272,
0.5,
0.7738810181617737
],
[
0.8834499716758728,
0,
0.2261189967393875
],
[
0.6986299753189087,
0,
0.931958019733429
],
[
0.8013700246810913,
0.5,
0.06804200261831284
],
[
0.9317169785499573,
0.5,
0.8619800209999084
],
[
0.5682830214500427,
0,
0.13801999390125275
],
[
0.882955014705658,
0.5,
0.6766610145568848
],
[
0.617044985294342,
0,
0.32333898544311523
],
[
0.6074029803276062,
0,
0.6113389730453491
],
[
0.8925970196723938,
0.5,
0.3886609971523285
],
[
0.8653870224952698,
0,
0.5260859727859497
],
[
0.6346129775047302,
0.5,
0.4739139974117279
],
[
0.5,
0.5,
0
],
[
0.11654999852180481,
0,
0.7738810181617737
],
[
0.3834500014781952,
0.5,
0.2261189967393875
],
[
0.19863000512123108,
0.5,
0.931958019733429
],
[
0.3013699948787689,
0,
0.06804200261831284
],
[
0.43171700835227966,
0,
0.8619800209999084
],
[
0.06828299909830093,
0.5,
0.13801999390125275
],
[
0.38295501470565796,
0,
0.6766610145568848
],
[
0.11704500019550323,
0.5,
0.32333898544311523
],
[
0.10740300267934799,
0.5,
0.6113389730453491
],
[
0.3925969898700714,
0,
0.3886609971523285
],
[
0.3653869926929474,
0.5,
0.5260859727859497
],
[
0.1346130073070526,
0,
0.4739139974117279
]
] |
{
"a": 9.838357925415039,
"b": 2.9454259872436523,
"c": 16.220355987548828,
"alpha": 90,
"beta": 98.98979949951172,
"gamma": 90
}
| 12
|
Cu9O13
|
hard_negative
| false
| null | 0
| 0.193558
| -0.666585
| true
|
[
"oxide",
"metallic"
] | null |
mp-1045826
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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
] | 44
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8552070260047913,
0.5,
0.959201991558075
],
[
0.6447929739952087,
0,
0.04079800099134445
],
[
0.7523120045661926,
0.5,
0.5814419984817505
],
[
0.7476879954338074,
0,
0.4185580015182495
],
[
0.5591859817504883,
0.5,
0.8686180114746094
],
[
0.9408140182495117,
0,
0.13138200342655182
],
[
0.5073800086975098,
0.5,
0.6737499833106995
],
[
0.9926199913024902,
0,
0.32624998688697815
],
[
0.5,
0,
0.5
],
[
0.35520699620246887,
0,
0.959201991558075
],
[
0.14479300379753113,
0.5,
0.04079800099134445
],
[
0.2523120045661926,
0,
0.5814419984817505
],
[
0.24768799543380737,
0.5,
0.4185580015182495
],
[
0.059186000376939774,
0,
0.8686180114746094
],
[
0.44081398844718933,
0.5,
0.13138200342655182
],
[
0.007379999849945307,
0,
0.6737499833106995
],
[
0.49261999130249023,
0.5,
0.32624998688697815
],
[
0,
0,
0
],
[
0.610181987285614,
0.5,
0.7713389992713928
],
[
0.889818012714386,
0,
0.22866100072860718
],
[
0.7182589769363403,
0,
0.9332370162010193
],
[
0.7817410230636597,
0.5,
0.0667629987001419
],
[
0.9377809762954712,
0.5,
0.8648319840431213
],
[
0.5622190237045288,
0,
0.13516800105571747
],
[
0.8867220282554626,
0.5,
0.6754239797592163
],
[
0.6132779717445374,
0,
0.3245759904384613
],
[
0.6264119744300842,
0,
0.6075119972229004
],
[
0.8735880255699158,
0.5,
0.3924880027770996
],
[
0.8600760102272034,
0,
0.5357789993286133
],
[
0.6399239897727966,
0.5,
0.4642210006713867
],
[
0.5,
0.5,
0
],
[
0.11018200218677521,
0,
0.7713389992713928
],
[
0.389818012714386,
0.5,
0.22866100072860718
],
[
0.21825900673866272,
0.5,
0.9332370162010193
],
[
0.2817409932613373,
0,
0.0667629987001419
],
[
0.4377810060977936,
0,
0.8648319840431213
],
[
0.06221900135278702,
0.5,
0.13516800105571747
],
[
0.38672199845314026,
0,
0.6754239797592163
],
[
0.11327800154685974,
0.5,
0.3245759904384613
],
[
0.12641200423240662,
0.5,
0.6075119972229004
],
[
0.3735879957675934,
0,
0.3924880027770996
],
[
0.36007601022720337,
0.5,
0.5357789993286133
],
[
0.13992400467395782,
0,
0.4642210006713867
]
] |
{
"a": 10.045995712280273,
"b": 3.0183160305023193,
"c": 17.139022827148438,
"alpha": 90,
"beta": 99.03006744384766,
"gamma": 90
}
| 12
|
Cr9O13
|
general_inorganic
| false
| null | 0.7342
| 0.292728
| -2.038002
| false
|
[
"oxide"
] | null |
mp-1045833
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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
] | 44
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8534349799156189,
0.5,
0.9575170278549194
],
[
0.6465650200843811,
0,
0.042482998222112656
],
[
0.749862015247345,
0.5,
0.5825350284576416
],
[
0.750137984752655,
0,
0.4174650013446808
],
[
0.5633320212364197,
0.5,
0.8755930066108704
],
[
0.9366679787635803,
0,
0.12440700083971024
],
[
0.5086479783058167,
0.5,
0.6757320165634155
],
[
0.9913520216941833,
0,
0.32426801323890686
],
[
0.5,
0,
0.5
],
[
0.3534350097179413,
0,
0.9575170278549194
],
[
0.1465650051832199,
0.5,
0.042482998222112656
],
[
0.24986200034618378,
0,
0.5825350284576416
],
[
0.2501380145549774,
0.5,
0.4174650013446808
],
[
0.06333199888467789,
0,
0.8755930066108704
],
[
0.4366680085659027,
0.5,
0.12440700083971024
],
[
0.008647999726235867,
0,
0.6757320165634155
],
[
0.49135199189186096,
0.5,
0.32426801323890686
],
[
0,
0,
0
],
[
0.6103379726409912,
0.5,
0.778128981590271
],
[
0.8896620273590088,
0,
0.2218710035085678
],
[
0.705016016960144,
0,
0.9326379895210266
],
[
0.794983983039856,
0.5,
0.06736200302839279
],
[
0.9436200261116028,
0.5,
0.8658049702644348
],
[
0.5563799738883972,
0,
0.1341949999332428
],
[
0.8847090005874634,
0.5,
0.6707339882850647
],
[
0.6152909994125366,
0,
0.3292660117149353
],
[
0.6154019832611084,
0,
0.6108710169792175
],
[
0.8845980167388916,
0.5,
0.38912901282310486
],
[
0.8628559708595276,
0,
0.5275599956512451
],
[
0.6371440291404724,
0.5,
0.4724400043487549
],
[
0.5,
0.5,
0
],
[
0.1103380024433136,
0,
0.778128981590271
],
[
0.3896619975566864,
0.5,
0.2218710035085678
],
[
0.20501600205898285,
0.5,
0.9326379895210266
],
[
0.29498401284217834,
0,
0.06736200302839279
],
[
0.4436199963092804,
0,
0.8658049702644348
],
[
0.056379999965429306,
0.5,
0.1341949999332428
],
[
0.3847090005874634,
0,
0.6707339882850647
],
[
0.11529099941253662,
0.5,
0.3292660117149353
],
[
0.11540199816226959,
0.5,
0.6108710169792175
],
[
0.3845979869365692,
0,
0.38912901282310486
],
[
0.36285600066185,
0.5,
0.5275599956512451
],
[
0.13714399933815002,
0,
0.4724400043487549
]
] |
{
"a": 10.25910758972168,
"b": 3.0765440464019775,
"c": 17.10125160217285,
"alpha": 90,
"beta": 97.66909790039062,
"gamma": 90
}
| 12
|
Mn9O13
|
hard_negative
| false
| null | 0
| 0.22809
| -1.79744
| true
|
[
"oxide",
"metallic"
] | null |
mp-1045896
|
[
"O",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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
] | 44
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8511275053024292,
0.5,
0.9542750120162964
],
[
0.6488724946975708,
0,
0.04572499915957451
],
[
0.7499334812164307,
0.5,
0.5875939726829529
],
[
0.7500665187835693,
0,
0.41240599751472473
],
[
0.5626149773597717,
0.5,
0.8757349848747253
],
[
0.9373850226402283,
0,
0.12426500022411346
],
[
0.5031020045280457,
0.5,
0.665395975112915
],
[
0.9968979954719543,
0,
0.3346039950847626
],
[
0.5,
0,
0.5
],
[
0.3511275053024292,
0,
0.9542750120162964
],
[
0.1488724946975708,
0.5,
0.04572499915957451
],
[
0.24993349611759186,
0,
0.5875939726829529
],
[
0.25006648898124695,
0.5,
0.41240599751472473
],
[
0.06261499971151352,
0,
0.8757349848747253
],
[
0.4373849928379059,
0.5,
0.12426500022411346
],
[
0.003102000104263425,
0,
0.665395975112915
],
[
0.49689799547195435,
0.5,
0.3346039950847626
],
[
0,
0,
0
],
[
0.6195690035820007,
0.5,
0.7689710259437561
],
[
0.8804309964179993,
0,
0.23102900385856628
],
[
0.6995635032653809,
0,
0.927823007106781
],
[
0.8004364967346191,
0.5,
0.07217700034379959
],
[
0.933822512626648,
0.5,
0.8510000109672546
],
[
0.566177487373352,
0,
0.14900000393390656
],
[
0.8908824920654297,
0.5,
0.6927149891853333
],
[
0.6091175079345703,
0,
0.30728501081466675
],
[
0.6163269877433777,
0,
0.6140729784965515
],
[
0.8836730122566223,
0.5,
0.3859269917011261
],
[
0.8746479749679565,
0,
0.5438510179519653
],
[
0.6253520250320435,
0.5,
0.45614901185035706
],
[
0.5,
0.5,
0
],
[
0.11956900358200073,
0,
0.7689710259437561
],
[
0.38043099641799927,
0.5,
0.23102900385856628
],
[
0.19956350326538086,
0.5,
0.927823007106781
],
[
0.30043649673461914,
0,
0.07217700034379959
],
[
0.43382251262664795,
0,
0.8510000109672546
],
[
0.06617750227451324,
0.5,
0.14900000393390656
],
[
0.3908824920654297,
0,
0.6927149891853333
],
[
0.10911750048398972,
0.5,
0.30728501081466675
],
[
0.11632700264453888,
0.5,
0.6140729784965515
],
[
0.3836730122566223,
0,
0.3859269917011261
],
[
0.37464800477027893,
0.5,
0.5438510179519653
],
[
0.12535199522972107,
0,
0.45614901185035706
]
] |
{
"a": 9.896821975708008,
"b": 2.9263930320739746,
"c": 15.808485984802246,
"alpha": 90,
"beta": 99.685791015625,
"gamma": 90
}
| 12
|
Ni9O13
|
hard_negative
| false
| null | 0
| 0.199608
| -0.799563
| true
|
[
"oxide",
"metallic"
] | null |
mp-1045898
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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
] | 44
| 2
|
[
[
0,
0.5,
0.5
],
[
0.8571109771728516,
0.5,
0.957610011100769
],
[
0.6428890228271484,
0,
0.04239000007510185
],
[
0.7584059834480286,
0.5,
0.5819460153579712
],
[
0.7415940165519714,
0,
0.4180540144443512
],
[
0.5699759721755981,
0.5,
0.8753190040588379
],
[
0.9300240278244019,
0,
0.1246810033917427
],
[
0.5284820199012756,
0.5,
0.6770229935646057
],
[
0.9715179800987244,
0,
0.3229770064353943
],
[
0.5,
0,
0.5
],
[
0.35711100697517395,
0,
0.957610011100769
],
[
0.14288899302482605,
0.5,
0.04239000007510185
],
[
0.25840601325035095,
0,
0.5819460153579712
],
[
0.24159400165081024,
0.5,
0.4180540144443512
],
[
0.06997600197792053,
0,
0.8753190040588379
],
[
0.43002399802207947,
0.5,
0.1246810033917427
],
[
0.028481999412178993,
0,
0.6770229935646057
],
[
0.47151800990104675,
0.5,
0.3229770064353943
],
[
0,
0,
0
],
[
0.6048200130462646,
0.5,
0.7679600119590759
],
[
0.8951799869537354,
0,
0.23204000294208527
],
[
0.7095940113067627,
0,
0.9299600124359131
],
[
0.7904059886932373,
0.5,
0.07004000246524811
],
[
0.950340986251831,
0.5,
0.8648080229759216
],
[
0.549659013748169,
0,
0.13519200682640076
],
[
0.9063839912414551,
0.5,
0.6716669797897339
],
[
0.5936160087585449,
0,
0.3283329904079437
],
[
0.6202099919319153,
0,
0.6130509972572327
],
[
0.8797900080680847,
0.5,
0.38694900274276733
],
[
0.8682640194892883,
0,
0.5277140140533447
],
[
0.6317359805107117,
0.5,
0.4722859859466553
],
[
0.5,
0.5,
0
],
[
0.10481999814510345,
0,
0.7679600119590759
],
[
0.39517998695373535,
0.5,
0.23204000294208527
],
[
0.2095939964056015,
0.5,
0.9299600124359131
],
[
0.2904059886932373,
0,
0.07004000246524811
],
[
0.45034098625183105,
0,
0.8648080229759216
],
[
0.04965899884700775,
0.5,
0.13519200682640076
],
[
0.4063839912414551,
0,
0.6716669797897339
],
[
0.09361600130796432,
0.5,
0.3283329904079437
],
[
0.12020999938249588,
0.5,
0.6130509972572327
],
[
0.3797900080680847,
0,
0.38694900274276733
],
[
0.36826398968696594,
0.5,
0.5277140140533447
],
[
0.13173599541187286,
0,
0.4722859859466553
]
] |
{
"a": 10.317173957824707,
"b": 2.9412078857421875,
"c": 17.719242095947266,
"alpha": 90,
"beta": 98.27503204345703,
"gamma": 90
}
| 12
|
V9O13
|
hard_negative
| false
| null | 0
| 0.220392
| -2.275753
| true
|
[
"oxide",
"metallic"
] | null |
mp-1061769
|
[
"Cr",
"Se"
] |
[
24,
24,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.3132747411727905,
0,
0.8729543685913086
],
[
0.18672525882720947,
0.5,
0.1270456463098526
],
[
0.8132747411727905,
0.5,
0.8729543685913086
],
[
0.6867252588272095,
0,
0.1270456463098526
]
] |
{
"a": 5.992336273193359,
"b": 3.4577739238739014,
"c": 11.776320457458496,
"alpha": 90,
"beta": 94.6451416015625,
"gamma": 90
}
| 12
|
CrSe2
|
hard_negative
| false
| null | 0
| 0.015384
| -0.753173
| true
|
[
"metallic"
] | null |
mp-1061823
|
[
"C",
"Ca"
] |
[
20,
20,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.9999979734420776,
0,
0.16150200366973877
],
[
0.0000019999999949504854,
0,
0.8384979963302612
],
[
0.4999980032444,
0.5,
0.16150200366973877
],
[
0.5000020265579224,
0.5,
0.8384979963302612
]
] |
{
"a": 25.34362030029297,
"b": 16.035438537597656,
"c": 13.847538948059082,
"alpha": 90,
"beta": 107.11656188964844,
"gamma": 90
}
| 12
|
CaC2
|
general_inorganic
| false
| null | 2.4591
| 3.953648
| 3.815619
| false
| null | null |
mp-1062030
|
[
"S",
"Ti"
] |
[
22,
22,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.18953348696231842,
0.5,
0.12524563074111938
],
[
0.3104664981365204,
0,
0.8747543692588806
],
[
0.6895334720611572,
0,
0.12524563074111938
],
[
0.8104665279388428,
0.5,
0.8747543692588806
]
] |
{
"a": 5.935729026794434,
"b": 3.4269871711730957,
"c": 11.245869636535645,
"alpha": 90,
"beta": 95.53937530517578,
"gamma": 90
}
| 12
|
TiS2
|
hard_negative
| false
| null | 0.0511
| 0.003541
| -1.603973
| false
|
[
"sulfide"
] | null |
mp-1062114
|
[
"Sm",
"Hg"
] |
[
62,
62,
80,
80,
80,
80
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6614584922790527,
0,
0.34009796380996704
],
[
0.33854153752326965,
0,
0.659902036190033
],
[
0.16145846247673035,
0.5,
0.34009796380996704
],
[
0.8385415077209473,
0.5,
0.659902036190033
]
] |
{
"a": 7.033137798309326,
"b": 5.425243377685547,
"c": 4.302585601806641,
"alpha": 90,
"beta": 107.21125793457031,
"gamma": 90
}
| 12
|
SmHg2
|
hard_negative
| false
| null | 0
| 0.028166
| -0.479724
| true
|
[
"metallic"
] | null |
mp-1062169
|
[
"Cd",
"Er"
] |
[
68,
68,
48,
48,
48,
48
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.66600501537323,
0,
0.8994640111923218
],
[
0.83399498462677,
0.5,
0.10053600370883942
],
[
0.1660050004720688,
0.5,
0.8994640111923218
],
[
0.3339950144290924,
0,
0.10053600370883942
]
] |
{
"a": 9.765640258789062,
"b": 5.558690071105957,
"c": 3.283801555633545,
"alpha": 90,
"beta": 97.53162384033203,
"gamma": 90
}
| 12
|
ErCd2
|
hard_negative
| false
| null | 0
| 0.412609
| 0.143983
| true
|
[
"metallic"
] | null |
mp-1062648
|
[
"Tb",
"Hg"
] |
[
65,
65,
80,
80,
80,
80
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.16790799796581268,
0.5,
0.6395289897918701
],
[
0.3320919871330261,
0,
0.3604710102081299
],
[
0.6679080128669739,
0,
0.6395289897918701
],
[
0.8320919871330261,
0.5,
0.3604710102081299
]
] |
{
"a": 9.677151679992676,
"b": 4.3529558181762695,
"c": 3.7025840282440186,
"alpha": 90,
"beta": 102.86315155029297,
"gamma": 90
}
| 12
|
TbHg2
|
hard_negative
| false
| null | 0
| 0.069228
| -0.430446
| true
|
[
"metallic"
] | null |
mp-1062652
|
[
"O",
"Fe"
] |
[
26,
26,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.6608279943466187,
0,
0.2130659967660904
],
[
0.8391720056533813,
0.5,
0.7869340181350708
],
[
0.16082799434661865,
0.5,
0.2130659967660904
],
[
0.33917200565338135,
0,
0.7869340181350708
]
] |
{
"a": 5.35398006439209,
"b": 2.902198076248169,
"c": 4.597352981567383,
"alpha": 90,
"beta": 94.55855560302734,
"gamma": 90
}
| 12
|
FeO2
|
hard_negative
| false
| null | 0
| 0.256621
| -1.165955
| true
|
[
"oxide",
"metallic"
] | null |
mp-1063020
|
[
"Mg",
"Nb"
] |
[
12,
12,
41,
41,
41,
41
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.32732999324798584,
0.5,
0.3372640013694763
],
[
0.6726700067520142,
0.5,
0.6627359986305237
],
[
0.8273299932479858,
0,
0.3372640013694763
],
[
0.17267000675201416,
0,
0.6627359986305237
]
] |
{
"a": 5.436915874481201,
"b": 2.771656036376953,
"c": 7.921550750732422,
"alpha": 90,
"beta": 105.04058837890625,
"gamma": 90
}
| 12
|
MgNb2
|
hard_negative
| false
| null | 0
| 0.271228
| 0.271228
| true
|
[
"metallic"
] | null |
mp-1063755
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.7194880247116089,
0,
0.4038270115852356
],
[
0.2805120050907135,
0,
0.5961729884147644
],
[
0.2194879949092865,
0.5,
0.4038270115852356
],
[
0.7805119752883911,
0.5,
0.5961729884147644
],
[
0.24072599411010742,
0,
0.42940598726272583
],
[
0.7592740058898926,
0,
0.5705940127372742
],
[
0.7407259941101074,
0.5,
0.42940598726272583
],
[
0.2592740058898926,
0.5,
0.5705940127372742
]
] |
{
"a": 5.9171037673950195,
"b": 5.898506164550781,
"c": 18.110445022583008,
"alpha": 90,
"beta": 93.90453338623047,
"gamma": 90
}
| 12
|
BiSe
|
hard_negative
| false
| null | 0
| 0.272561
| -0.089169
| true
|
[
"metallic"
] | null |
mp-1064272
|
[
"N",
"Na"
] |
[
11,
11,
7,
7,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.04346900060772896,
0.5,
0.6325139999389648
],
[
0.9565309882164001,
0.5,
0.36748600006103516
],
[
0.5,
0.5,
0.5
],
[
0.5434690117835999,
0,
0.6325139999389648
],
[
0.45653098821640015,
0,
0.36748600006103516
]
] |
{
"a": 7.284607887268066,
"b": 5.687473773956299,
"c": 4.7430195808410645,
"alpha": 90,
"beta": 117.26341247558594,
"gamma": 90
}
| 12
|
NaN3
|
general_inorganic
| false
| null | 0.8688
| 0.965953
| 0.798991
| false
| null | null |
mp-1064814
|
[
"C",
"K"
] |
[
19,
19,
19,
19,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.7557219862937927,
0,
0.24974599480628967
],
[
0.24427799880504608,
0,
0.7502539753913879
],
[
0.2557219862937927,
0.5,
0.24974599480628967
],
[
0.7442780137062073,
0.5,
0.7502539753913879
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 7.563484191894531,
"b": 4.364605903625488,
"c": 7.565436363220215,
"alpha": 90,
"beta": 109.51622009277344,
"gamma": 90
}
| 12
|
KC
|
hard_negative
| false
| null | 0
| 2.334825
| 2.30882
| true
|
[
"metallic"
] | null |
mp-1064840
|
[
"S",
"Bi"
] |
[
83,
83,
83,
83,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.310824990272522,
0.5,
0.6572909951210022
],
[
0.689175009727478,
0.5,
0.3427090048789978
],
[
0.810824990272522,
0,
0.6572909951210022
],
[
0.18917499482631683,
0,
0.3427090048789978
],
[
0.7663909792900085,
0.5,
0.6144049763679504
],
[
0.23360900580883026,
0.5,
0.3855949938297272
],
[
0.26639100909233093,
0,
0.6144049763679504
],
[
0.7336090207099915,
0,
0.3855949938297272
]
] |
{
"a": 5.694215774536133,
"b": 5.609032154083252,
"c": 11.050365447998047,
"alpha": 90,
"beta": 98.63076782226562,
"gamma": 90
}
| 12
|
BiS
|
hard_negative
| false
| null | 0
| 0.293959
| -0.051554
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1065583
|
[
"Se",
"La"
] |
[
57,
57,
57,
57,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.7595999836921692,
0,
0.575452983379364
],
[
0.24040000140666962,
0,
0.4245469868183136
],
[
0.2596000134944916,
0.5,
0.575452983379364
],
[
0.7404000163078308,
0.5,
0.4245469868183136
],
[
0.26333099603652954,
0,
0.6024600267410278
],
[
0.7366690039634705,
0,
0.39754000306129456
],
[
0.7633309960365295,
0.5,
0.6024600267410278
],
[
0.23666900396347046,
0.5,
0.39754000306129456
]
] |
{
"a": 5.967398166656494,
"b": 5.962674140930176,
"c": 17.152076721191406,
"alpha": 90,
"beta": 92.89018249511719,
"gamma": 90
}
| 12
|
LaSe
|
hard_negative
| false
| null | 0
| 0.242886
| -2.021097
| true
|
[
"metallic"
] | null |
mp-1065846
|
[
"Br",
"Zr"
] |
[
40,
40,
40,
40,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.7794016599655151,
0.5,
0.3793223798274994
],
[
0.7205983400344849,
0,
0.620677649974823
],
[
0.27940163016319275,
0,
0.3793223798274994
],
[
0.22059835493564606,
0.5,
0.620677649974823
],
[
0.8590596914291382,
0,
0.18439607322216034
],
[
0.6409403085708618,
0.5,
0.8156039118766785
],
[
0.3590596616268158,
0.5,
0.18439607322216034
],
[
0.140940323472023,
0,
0.8156039118766785
]
] |
{
"a": 6.109224796295166,
"b": 3.5433201789855957,
"c": 10.036768913269043,
"alpha": 90,
"beta": 105.6229019165039,
"gamma": 90
}
| 12
|
ZrBr
|
hard_negative
| false
| null | 0
| 0.000795
| -1.270171
| true
|
[
"halide",
"metallic"
] | null |
mp-1066655
|
[
"K",
"Rh"
] |
[
19,
19,
19,
19,
19,
19,
45,
45
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0.6616960167884827,
0,
0.883217990398407
],
[
0.3383040130138397,
0,
0.11678200215101242
],
[
0.5,
0.5,
0.5
],
[
0.16169600188732147,
0.5,
0.883217990398407
],
[
0.8383039832115173,
0.5,
0.11678200215101242
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 9.7389497756958,
"b": 5.768630027770996,
"c": 6.319761276245117,
"alpha": 90,
"beta": 93.17987060546875,
"gamma": 90
}
| 12
|
K3Rh
|
hard_negative
| false
| null | 0
| 0.540839
| 0.540839
| true
|
[
"metallic"
] | null |
mp-1067235
|
[
"Si",
"Ba"
] |
[
56,
56,
56,
56,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.8627644777297974,
0.5,
0.7407634854316711
],
[
0.6372355222702026,
0,
0.25923651456832886
],
[
0.36276450753211975,
0,
0.7407634854316711
],
[
0.13723550736904144,
0.5,
0.25923651456832886
],
[
0.5564950108528137,
0.5,
0.7526764869689941
],
[
0.9435049891471863,
0,
0.24732349812984467
],
[
0.056494999676942825,
0,
0.7526764869689941
],
[
0.4435049891471863,
0.5,
0.24732349812984467
]
] |
{
"a": 12.142568588256836,
"b": 5.02903938293457,
"c": 4.198281764984131,
"alpha": 90,
"beta": 90.93202209472656,
"gamma": 90
}
| 12
|
BaSi
|
hard_negative
| false
| null | 0
| 0.000715
| -0.385264
| true
|
[
"metallic"
] | null |
mp-1069751
|
[
"Pr",
"Os"
] |
[
59,
59,
59,
59,
76,
76,
76,
76,
76,
76
] | 10
| 2
|
[
[
0.11896000057458878,
0.5,
0.19209900498390198
],
[
0.8810399770736694,
0.5,
0.8079010248184204
],
[
0.6189600229263306,
0,
0.19209900498390198
],
[
0.3810400068759918,
0,
0.8079010248184204
],
[
0,
0,
0
],
[
0.19956600666046143,
0.5,
0.5367680191993713
],
[
0.8004339933395386,
0.5,
0.46323201060295105
],
[
0.5,
0.5,
0
],
[
0.6995660066604614,
0,
0.5367680191993713
],
[
0.3004339933395386,
0,
0.46323201060295105
]
] |
{
"a": 5.794787883758545,
"b": 4.534833908081055,
"c": 9.320724487304688,
"alpha": 90,
"beta": 99.71688079833984,
"gamma": 90
}
| 12
|
Pr2Os3
|
hard_negative
| false
| null | 0
| 0.481306
| 0.37278
| true
|
[
"metallic"
] | null |
mp-1071152
|
[
"C",
"Ca"
] |
[
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0.693979024887085,
0,
0.27918699383735657
],
[
0.806020975112915,
0.5,
0.720812976360321
],
[
0.19397899508476257,
0.5,
0.27918699383735657
],
[
0.3060210049152374,
0,
0.720812976360321
],
[
0.9271649718284607,
0.5,
0.42888200283050537
],
[
0.5728350281715393,
0,
0.5711179971694946
],
[
0.5319820046424866,
0.5,
0.42526599764823914
],
[
0.9680179953575134,
0,
0.5747339725494385
],
[
0.4271650016307831,
0,
0.42888200283050537
],
[
0.07283499836921692,
0.5,
0.5711179971694946
],
[
0.031982000917196274,
0,
0.42526599764823914
],
[
0.4680179953575134,
0.5,
0.5747339725494385
]
] |
{
"a": 7.835659980773926,
"b": 4.225366115570068,
"c": 7.390774726867676,
"alpha": 90,
"beta": 105.3127670288086,
"gamma": 90
}
| 12
|
CaC2
|
hard_negative
| false
| null | 0
| 0.983828
| 0.845798
| true
|
[
"metallic"
] | null |
mp-1072023
|
[
"Cr",
"Pb"
] |
[
24,
24,
24,
24,
82,
82,
82,
82,
82,
82,
82,
82
] | 12
| 2
|
[
[
0.17334499955177307,
0,
0.605239987373352
],
[
0.32665500044822693,
0.5,
0.39476001262664795
],
[
0.6733450293540955,
0.5,
0.605239987373352
],
[
0.8266549706459045,
0,
0.39476001262664795
],
[
0.32440000772476196,
0.5,
0.892212986946106
],
[
0.17560000717639923,
0,
0.10778699815273285
],
[
0.4659869968891144,
0,
0.7097809910774231
],
[
0.03401299938559532,
0.5,
0.2902190089225769
],
[
0.824400007724762,
0,
0.892212986946106
],
[
0.675599992275238,
0.5,
0.10778699815273285
],
[
0.9659870266914368,
0.5,
0.7097809910774231
],
[
0.5340129733085632,
0,
0.2902190089225769
]
] |
{
"a": 11.462056159973145,
"b": 4.984126091003418,
"c": 6.457561016082764,
"alpha": 90,
"beta": 119.66165924072266,
"gamma": 90
}
| 12
|
CrPb2
|
hard_negative
| false
| null | 0
| 0.507252
| 0.507252
| true
|
[
"metallic"
] | null |
mp-1072645
|
[
"Si",
"Os"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.8941906690597534,
0.5,
0.10115881264209747
],
[
0.10580931603908539,
0.5,
0.8988412022590637
],
[
0.8581688404083252,
0,
0.47193872928619385
],
[
0.14183112978935242,
0,
0.5280612707138062
],
[
0.3941906988620758,
0,
0.10115881264209747
],
[
0.6058093309402466,
0,
0.8988412022590637
],
[
0.3581688702106476,
0.5,
0.47193872928619385
],
[
0.6418311595916748,
0.5,
0.5280612707138062
],
[
0.6555460691452026,
0.5,
0.2025388479232788
],
[
0.34445396065711975,
0.5,
0.7974611520767212
],
[
0.15554605424404144,
0,
0.2025388479232788
],
[
0.8444539308547974,
0,
0.7974611520767212
]
] |
{
"a": 8.643119812011719,
"b": 2.9998154640197754,
"c": 7.486426830291748,
"alpha": 90,
"beta": 118.93495178222656,
"gamma": 90
}
| 12
|
Si2Os
|
hard_negative
| false
| null | 0
| 0.073478
| -0.424876
| true
|
[
"metallic"
] | null |
mp-1072660
|
[
"V",
"As"
] |
[
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0.6546289920806885,
0.5,
0.19460272789001465
],
[
0.34537097811698914,
0.5,
0.8053972721099854
],
[
0.15462900698184967,
0,
0.19460272789001465
],
[
0.8453710079193115,
0,
0.8053972721099854
],
[
0.904094934463501,
0.5,
0.10453078150749207
],
[
0.09590507298707962,
0.5,
0.8954692482948303
],
[
0.8524166941642761,
0,
0.46516990661621094
],
[
0.14758329093456268,
0,
0.5348300933837891
],
[
0.404094934463501,
0,
0.10453078150749207
],
[
0.595905065536499,
0,
0.8954692482948303
],
[
0.3524167239665985,
0.5,
0.46516990661621094
],
[
0.6475833058357239,
0.5,
0.5348300933837891
]
] |
{
"a": 9.040104866027832,
"b": 3.286473274230957,
"c": 7.474199295043945,
"alpha": 90,
"beta": 119.95684051513672,
"gamma": 90
}
| 12
|
VAs2
|
hard_negative
| false
| null | 0.0037
| 0
| -0.430554
| false
| null | null |
mp-1072744
|
[
"Hf",
"Bi"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.34966859221458435,
0.5,
0.9480255246162415
],
[
0.15033140778541565,
0,
0.05197447910904884
],
[
0.017980899661779404,
0.5,
0.27292758226394653
],
[
0.4820190966129303,
0,
0.7270724177360535
],
[
0.849668562412262,
0,
0.9480255246162415
],
[
0.650331437587738,
0.5,
0.05197447910904884
],
[
0.5179808735847473,
0,
0.27292758226394653
],
[
0.9820191264152527,
0.5,
0.7270724177360535
],
[
0.17056292295455933,
0,
0.6339295506477356
],
[
0.3294370770454407,
0.5,
0.366070419549942
],
[
0.6705629229545593,
0.5,
0.6339295506477356
],
[
0.8294370770454407,
0,
0.366070419549942
]
] |
{
"a": 10.895225524902344,
"b": 3.8512866497039795,
"c": 7.345943927764893,
"alpha": 90,
"beta": 114.17578125,
"gamma": 90
}
| 12
|
Hf2Bi
|
hard_negative
| false
| null | 0
| 0
| -0.193483
| true
|
[
"metallic"
] | null |
mp-1072988
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 40
| 2
|
[
[
0.6382039785385132,
0.5,
0.4923279881477356
],
[
0.8624209761619568,
0.5,
0.0002280000044265762
],
[
0.8958399891853333,
0,
0.3108139932155609
],
[
0.5204830169677734,
0,
0.19850000739097595
],
[
0.6375790238380432,
0,
0.9997720122337341
],
[
0.8617960214614868,
0,
0.5076720118522644
],
[
0.9795169830322266,
0.5,
0.8015000224113464
],
[
0.6041600108146667,
0.5,
0.6891859769821167
],
[
0.13820399343967438,
0,
0.4923279881477356
],
[
0.3624210059642792,
0,
0.0002280000044265762
],
[
0.39583998918533325,
0.5,
0.3108139932155609
],
[
0.020483000203967094,
0.5,
0.19850000739097595
],
[
0.13757899403572083,
0.5,
0.9997720122337341
],
[
0.36179599165916443,
0.5,
0.5076720118522644
],
[
0.47951701283454895,
0,
0.8015000224113464
],
[
0.10416000336408615,
0,
0.6891859769821167
],
[
0.6486430168151855,
0.5,
0.29178300499916077
],
[
0.8342819809913635,
0,
0.13195399940013885
],
[
0.6781030297279358,
0,
0.3754020035266876
],
[
0.7321850061416626,
0.5,
0.16131199896335602
],
[
0.9803810119628906,
0,
0.9217569828033447
],
[
0.5205029845237732,
0,
0.5797200202941895
],
[
0.7678149938583374,
0,
0.8386880159378052
],
[
0.8513569831848145,
0,
0.7082170248031616
],
[
0.6657180190086365,
0.5,
0.8680459856987
],
[
0.8218969702720642,
0.5,
0.6245980262756348
],
[
0.9794970154762268,
0.5,
0.42028000950813293
],
[
0.5196189880371094,
0.5,
0.07824300229549408
],
[
0.14864300191402435,
0,
0.29178300499916077
],
[
0.3342820107936859,
0.5,
0.13195399940013885
],
[
0.1781029999256134,
0.5,
0.3754020035266876
],
[
0.2321850061416626,
0,
0.16131199896335602
],
[
0.4803810119628906,
0.5,
0.9217569828033447
],
[
0.020502999424934387,
0.5,
0.5797200202941895
],
[
0.2678149938583374,
0.5,
0.8386880159378052
],
[
0.35135701298713684,
0.5,
0.7082170248031616
],
[
0.16571800410747528,
0,
0.8680459856987
],
[
0.3218970000743866,
0,
0.6245980262756348
],
[
0.4794969856739044,
0,
0.42028000950813293
],
[
0.01961899921298027,
0,
0.07824300229549408
]
] |
{
"a": 11.405550003051758,
"b": 4.166423797607422,
"c": 15.70600414276123,
"alpha": 90,
"beta": 98.23480224609375,
"gamma": 90
}
| 12
|
Mg2Si3
|
hard_negative
| false
| null | 0
| 0.21694
| 0.15178
| true
|
[
"metallic"
] | null |
mp-1073070
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 20
| 2
|
[
[
0.82259202003479,
0.5,
0.40494200587272644
],
[
0.17740799486637115,
0.5,
0.595058023929596
],
[
0.012675999663770199,
0.5,
0.18055899441242218
],
[
0.9873239994049072,
0.5,
0.819441020488739
],
[
0.32259199023246765,
0,
0.40494200587272644
],
[
0.67740797996521,
0,
0.595058023929596
],
[
0.5126760005950928,
0,
0.18055899441242218
],
[
0.4873239994049072,
0,
0.819441020488739
],
[
0.6422349810600281,
0.5,
0.06138399988412857
],
[
0.21049299836158752,
0,
0.8395360112190247
],
[
0.7895069718360901,
0,
0.16046400368213654
],
[
0.35776498913764954,
0.5,
0.9386159777641296
],
[
0.03527599945664406,
0,
0.38538599014282227
],
[
0.9647240042686462,
0,
0.6146140098571777
],
[
0.14223499596118927,
0,
0.06138399988412857
],
[
0.7104930281639099,
0.5,
0.8395360112190247
],
[
0.2895070016384125,
0.5,
0.16046400368213654
],
[
0.8577650189399719,
0,
0.9386159777641296
],
[
0.5352759957313538,
0.5,
0.38538599014282227
],
[
0.46472400426864624,
0.5,
0.6146140098571777
]
] |
{
"a": 9.62812614440918,
"b": 4.417575836181641,
"c": 9.176018714904785,
"alpha": 90,
"beta": 114.03779602050781,
"gamma": 90
}
| 12
|
Mg2Si3
|
hard_negative
| false
| null | 0
| 0.180375
| 0.115215
| true
|
[
"metallic"
] | null |
mp-1073254
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.3512749969959259,
0.5,
0.7138850092887878
],
[
0.6487249732017517,
0.5,
0.28611499071121216
],
[
0.8512750267982483,
0,
0.7138850092887878
],
[
0.1487250030040741,
0,
0.28611499071121216
],
[
0.14607399702072144,
0,
0.7203249931335449
],
[
0.9051769971847534,
0.5,
0.0881040021777153
],
[
0.09482300281524658,
0.5,
0.9118959903717041
],
[
0.8539260029792786,
0,
0.2796750068664551
],
[
0.6460739970207214,
0.5,
0.7203249931335449
],
[
0.4051769971847534,
0,
0.0881040021777153
],
[
0.5948230028152466,
0,
0.9118959903717041
],
[
0.35392600297927856,
0.5,
0.2796750068664551
]
] |
{
"a": 9.800820350646973,
"b": 3.9845240116119385,
"c": 6.285853862762451,
"alpha": 90,
"beta": 118.27012634277344,
"gamma": 90
}
| 12
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.231417
| 0.177118
| true
|
[
"metallic"
] | null |
mp-1073294
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
[
0.3695639967918396,
0,
0.8295620083808899
],
[
0.6304360032081604,
0,
0.1704380065202713
],
[
0.17906199395656586,
0,
0.3883900046348572
],
[
0.820937991142273,
0,
0.6116099953651428
],
[
0.8695639967918396,
0.5,
0.8295620083808899
],
[
0.1304360032081604,
0.5,
0.1704380065202713
],
[
0.679062008857727,
0.5,
0.3883900046348572
],
[
0.32093799114227295,
0.5,
0.6116099953651428
],
[
0.819957971572876,
0.5,
0.11855699867010117
],
[
0.18004199862480164,
0.5,
0.8814430236816406
],
[
0.04499199986457825,
0.5,
0.6841830015182495
],
[
0.9550079703330994,
0.5,
0.3158169984817505
],
[
0.092910997569561,
0,
0.9613069891929626
],
[
0.9070889949798584,
0,
0.03869299963116646
],
[
0.8962000012397766,
0,
0.41273799538612366
],
[
0.10379999876022339,
0,
0.587261974811554
],
[
0.31995800137519836,
0,
0.11855699867010117
],
[
0.680042028427124,
0,
0.8814430236816406
],
[
0.5449920296669006,
0,
0.6841830015182495
],
[
0.45500800013542175,
0,
0.3158169984817505
],
[
0.5929110050201416,
0.5,
0.9613069891929626
],
[
0.4070889949798584,
0.5,
0.03869299963116646
],
[
0.3962000012397766,
0.5,
0.41273799538612366
],
[
0.6037999987602234,
0.5,
0.587261974811554
]
] |
{
"a": 10.10206413269043,
"b": 3.805121898651123,
"c": 12.354452133178711,
"alpha": 90,
"beta": 109.05146789550781,
"gamma": 90
}
| 12
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.221802
| 0.167503
| true
|
[
"metallic"
] | null |
mp-1073635
|
[
"Mg",
"Si"
] |
[
12,
12,
14,
14,
14,
14
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.80255526304245,
0.5,
0.7983620166778564
],
[
0.69744473695755,
0,
0.20163799822330475
],
[
0.30255526304244995,
0,
0.7983620166778564
],
[
0.19744475185871124,
0.5,
0.20163799822330475
]
] |
{
"a": 10.020486831665039,
"b": 3.1807665824890137,
"c": 3.429953098297119,
"alpha": 90,
"beta": 108.3280029296875,
"gamma": 90
}
| 12
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.329068
| 0.274768
| true
|
[
"metallic"
] | null |
mp-1073739
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.10579299926757812,
0,
0.31404799222946167
],
[
0.3942070007324219,
0.5,
0.6859520077705383
],
[
0.6057929992675781,
0.5,
0.31404799222946167
],
[
0.8942070007324219,
0,
0.6859520077705383
],
[
0.3475170135498047,
0,
0.1583690047264099
],
[
0.1524830013513565,
0.5,
0.8416309952735901
],
[
0.8475170135498047,
0.5,
0.1583690047264099
],
[
0.6524829864501953,
0,
0.8416309952735901
]
] |
{
"a": 10.660801887512207,
"b": 2.9656200408935547,
"c": 4.7757158279418945,
"alpha": 90,
"beta": 110.24678039550781,
"gamma": 90
}
| 12
|
MgSi
|
hard_negative
| false
| null | 0
| 0.256691
| 0.175242
| true
|
[
"metallic"
] | null |
mp-1073777
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
[
0.8561319708824158,
0.5,
0.49197301268577576
],
[
0.7518069744110107,
0.5,
0.833935022354126
],
[
0.9698910117149353,
0.5,
0.16807499527931213
],
[
0.7481930255889893,
0,
0.1660650074481964
],
[
0.5301089882850647,
0,
0.8319249749183655
],
[
0.6438680291175842,
0,
0.5080270171165466
],
[
0.35613200068473816,
0,
0.49197301268577576
],
[
0.25180700421333313,
0,
0.833935022354126
],
[
0.4698910117149353,
0,
0.16807499527931213
],
[
0.24819299578666687,
0.5,
0.1660650074481964
],
[
0.030108999460935593,
0.5,
0.8319249749183655
],
[
0.14386799931526184,
0.5,
0.5080270171165466
],
[
0.9586809873580933,
0,
0.36472100019454956
],
[
0.8946179747581482,
0,
0.9724429845809937
],
[
0.5413190126419067,
0.5,
0.6352789998054504
],
[
0.8561009764671326,
0,
0.6983180046081543
],
[
0.6438990235328674,
0.5,
0.3016819953918457
],
[
0.6053820252418518,
0.5,
0.027557000517845154
],
[
0.45868098735809326,
0.5,
0.36472100019454956
],
[
0.3946180045604706,
0.5,
0.9724429845809937
],
[
0.04131900146603584,
0,
0.6352789998054504
],
[
0.35610100626945496,
0.5,
0.6983180046081543
],
[
0.14389899373054504,
0,
0.3016819953918457
],
[
0.10538200289011002,
0,
0.027557000517845154
]
] |
{
"a": 12.110480308532715,
"b": 4.2856340408325195,
"c": 9.005790710449219,
"alpha": 90,
"beta": 104.48072814941406,
"gamma": 90
}
| 12
|
MgSi
|
hard_negative
| false
| null | 0
| 0.121899
| 0.04045
| true
|
[
"metallic"
] | null |
mp-1074149
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22
| 2
|
[
[
0.5794960260391235,
0.5,
0.39927399158477783
],
[
0.9205039739608765,
0,
0.6007260084152222
],
[
0.835195004940033,
0,
0.007290000095963478
],
[
0.664804995059967,
0.5,
0.9927099943161011
],
[
0.07949600368738174,
0,
0.39927399158477783
],
[
0.42050400376319885,
0.5,
0.6007260084152222
],
[
0.33519500494003296,
0.5,
0.007290000095963478
],
[
0.16480499505996704,
0,
0.9927099943161011
],
[
0.8099380135536194,
0.5,
0.34164100885391235
],
[
0.6900619864463806,
0,
0.6583589911460876
],
[
0.9548060297966003,
0.5,
0.24194900691509247
],
[
0.5451939702033997,
0,
0.7580509781837463
],
[
0.7119879722595215,
0,
0.28957399725914
],
[
0.7880120277404785,
0.5,
0.7104259729385376
],
[
0,
0,
0
],
[
0.3099380135536194,
0,
0.34164100885391235
],
[
0.1900620013475418,
0.5,
0.6583589911460876
],
[
0.45480599999427795,
0,
0.24194900691509247
],
[
0.045194000005722046,
0.5,
0.7580509781837463
],
[
0.21198800206184387,
0.5,
0.28957399725914
],
[
0.28801199793815613,
0,
0.7104259729385376
],
[
0.5,
0.5,
0
]
] |
{
"a": 16.077783584594727,
"b": 3.6520979404449463,
"c": 6.768472194671631,
"alpha": 90,
"beta": 90.38145446777344,
"gamma": 90
}
| 12
|
Mg4Si7
|
hard_negative
| false
| null | 0
| 0.240819
| 0.181583
| true
|
[
"metallic"
] | null |
mp-1074637
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
],
[
0.578790009021759,
0.24573199450969696,
0.8232089877128601
],
[
0.42120999097824097,
0.7542679905891418,
0.1767909973859787
],
[
0.42120999097824097,
0.24573199450969696,
0.1767909973859787
],
[
0.578790009021759,
0.7542679905891418,
0.8232089877128601
],
[
0.8346959948539734,
0,
0.8401970267295837
],
[
0.1653040051460266,
0,
0.15980300307273865
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.07879000157117844,
0.7457320094108582,
0.8232089877128601
],
[
0.921209990978241,
0.25426799058914185,
0.1767909973859787
],
[
0.921209990978241,
0.7457320094108582,
0.1767909973859787
],
[
0.07879000157117844,
0.25426799058914185,
0.8232089877128601
],
[
0.3346959948539734,
0.5,
0.8401970267295837
],
[
0.6653040051460266,
0.5,
0.15980300307273865
],
[
0.6675750017166138,
0,
0.1681320071220398
],
[
0.33242499828338623,
0,
0.8318679928779602
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0.16757500171661377,
0.5,
0.1681320071220398
],
[
0.8324249982833862,
0.5,
0.8318679928779602
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 10.083578109741211,
"b": 6.138609886169434,
"c": 7.266465187072754,
"alpha": 90,
"beta": 91.31377410888672,
"gamma": 90
}
| 12
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.209425
| 0.100827
| true
|
[
"metallic"
] | null |
mp-1075430
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 44
| 2
|
[
[
0.6321330070495605,
0,
0.1597750037908554
],
[
0.8678669929504395,
0.5,
0.8402249813079834
],
[
0.7983670234680176,
0,
0.012508999556303024
],
[
0.9573050141334534,
0,
0.6763910055160522
],
[
0.5426949858665466,
0.5,
0.32360899448394775
],
[
0.7016329765319824,
0.5,
0.9874910116195679
],
[
0.8367069959640503,
0,
0.5182579755783081
],
[
0.918703019618988,
0,
0.17244699597358704
],
[
0.581296980381012,
0.5,
0.8275529742240906
],
[
0.6632930040359497,
0.5,
0.4817419946193695
],
[
0.13213300704956055,
0.5,
0.1597750037908554
],
[
0.36786699295043945,
0,
0.8402249813079834
],
[
0.2983669936656952,
0.5,
0.012508999556303024
],
[
0.45730501413345337,
0.5,
0.6763910055160522
],
[
0.042695000767707825,
0,
0.32360899448394775
],
[
0.2016330063343048,
0,
0.9874910116195679
],
[
0.3367069959640503,
0.5,
0.5182579755783081
],
[
0.41870298981666565,
0.5,
0.17244699597358704
],
[
0.08129700273275375,
0,
0.8275529742240906
],
[
0.1632930040359497,
0,
0.4817419946193695
],
[
0.654325008392334,
0,
0.7859320044517517
],
[
0.5995889902114868,
0,
0.5128539800643921
],
[
0.9004110097885132,
0.5,
0.4871459901332855
],
[
0.845674991607666,
0.5,
0.2140679955482483
],
[
0.7250909805297852,
0,
0.2919459939002991
],
[
0.5417400002479553,
0,
0.023195000365376472
],
[
0.5259640216827393,
0,
0.6575409770011902
],
[
0.7749090194702148,
0.5,
0.7080540060997009
],
[
0.7300440073013306,
0,
0.6578720211982727
],
[
0.9740359783172607,
0.5,
0.3424589931964874
],
[
0.9582599997520447,
0.5,
0.9768049716949463
],
[
0.7699559926986694,
0.5,
0.3421280086040497
],
[
0.1543249934911728,
0.5,
0.7859320044517517
],
[
0.09958899766206741,
0.5,
0.5128539800643921
],
[
0.4004110097885132,
0,
0.4871459901332855
],
[
0.345674991607666,
0,
0.2140679955482483
],
[
0.22509099543094635,
0.5,
0.2919459939002991
],
[
0.04174000024795532,
0.5,
0.023195000365376472
],
[
0.025963999330997467,
0.5,
0.6575409770011902
],
[
0.27490898966789246,
0,
0.7080540060997009
],
[
0.23004400730133057,
0.5,
0.6578720211982727
],
[
0.47403600811958313,
0,
0.3424589931964874
],
[
0.4582599997520447,
0,
0.9768049716949463
],
[
0.26995599269866943,
0,
0.3421280086040497
]
] |
{
"a": 28.967388153076172,
"b": 4.158261775970459,
"c": 6.839203834533691,
"alpha": 90,
"beta": 93.2858657836914,
"gamma": 90
}
| 12
|
Mg5Si6
|
hard_negative
| false
| null | 0
| 0.188419
| 0.114374
| true
|
[
"metallic"
] | null |
mp-1075771
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20
| 2
|
[
[
0.9999189972877502,
0.5,
0.26924100518226624
],
[
0.5000810027122498,
0,
0.7307590246200562
],
[
0.8757309913635254,
0,
0.972823977470398
],
[
0.6242690086364746,
0.5,
0.02717600017786026
],
[
0.8073369860649109,
0.5,
0.6354659795761108
],
[
0.6926630139350891,
0,
0.3645339906215668
],
[
0.49991899728775024,
0,
0.26924100518226624
],
[
0.00008099999831756577,
0.5,
0.7307590246200562
],
[
0.3757309913635254,
0.5,
0.972823977470398
],
[
0.12426900118589401,
0,
0.02717600017786026
],
[
0.3073369860649109,
0,
0.6354659795761108
],
[
0.19266299903392792,
0.5,
0.3645339906215668
],
[
0.8006269931793213,
0.5,
0.21538600325584412
],
[
0.6993730068206787,
0,
0.7846140265464783
],
[
0.8812130093574524,
0,
0.3886770009994507
],
[
0.6187869906425476,
0.5,
0.6113229990005493
],
[
0.3006269931793213,
0,
0.21538600325584412
],
[
0.1993730068206787,
0.5,
0.7846140265464783
],
[
0.3812130093574524,
0.5,
0.3886770009994507
],
[
0.1187869980931282,
0,
0.6113229990005493
]
] |
{
"a": 15.472734451293945,
"b": 3.675126075744629,
"c": 7.036622047424316,
"alpha": 90,
"beta": 95.7566909790039,
"gamma": 90
}
| 12
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.246141
| 0.148402
| true
|
[
"metallic"
] | null |
mp-1077116
|
[
"P",
"Nb"
] |
[
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.6598501801490784,
0.5,
0.2011665552854538
],
[
0.34014981985092163,
0.5,
0.798833429813385
],
[
0.15985019505023956,
0,
0.2011665552854538
],
[
0.8401498198509216,
0,
0.798833429813385
],
[
0.9027084112167358,
0.5,
0.09848126769065857
],
[
0.09729156643152237,
0.5,
0.901518702507019
],
[
0.8673232793807983,
0,
0.4736095368862152
],
[
0.13267672061920166,
0,
0.5263904929161072
],
[
0.4027084410190582,
0,
0.09848126769065857
],
[
0.5972915887832642,
0,
0.901518702507019
],
[
0.36732327938079834,
0.5,
0.4736095368862152
],
[
0.6326767206192017,
0.5,
0.5263904929161072
]
] |
{
"a": 8.8880033493042,
"b": 3.303730010986328,
"c": 7.577706336975098,
"alpha": 90,
"beta": 119.073486328125,
"gamma": 90
}
| 12
|
NbP2
|
hard_negative
| false
| null | 0
| 0
| -0.674522
| true
|
[
"metallic"
] | null |
mp-1077179
|
[
"As",
"W"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
74,
74,
74,
74
] | 12
| 2
|
[
[
0.09625093638896942,
0.5,
0.8928528428077698
],
[
0.9037490487098694,
0.5,
0.10714717954397202
],
[
0.14505137503147125,
0,
0.5317755341529846
],
[
0.8549486398696899,
0,
0.4682244658470154
],
[
0.5962509512901306,
0,
0.8928528428077698
],
[
0.4037490487098694,
0,
0.10714717954397202
],
[
0.6450513601303101,
0.5,
0.5317755341529846
],
[
0.35494863986968994,
0.5,
0.4682244658470154
],
[
0.3470083475112915,
0.5,
0.7983231544494629
],
[
0.6529916524887085,
0.5,
0.2016768455505371
],
[
0.8470083475112915,
0,
0.7983231544494629
],
[
0.1529916524887085,
0,
0.2016768455505371
]
] |
{
"a": 9.079504013061523,
"b": 3.3501574993133545,
"c": 7.720461368560791,
"alpha": 90,
"beta": 119.417236328125,
"gamma": 90
}
| 12
|
As2W
|
hard_negative
| false
| null | 0
| 0.015736
| -0.061573
| true
|
[
"metallic"
] | null |
mp-1077263
|
[
"S",
"Ti"
] |
[
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.5637524127960205,
0,
0.17086778581142426
],
[
0.4362475872039795,
0,
0.8291321992874146
],
[
0.0637524202466011,
0.5,
0.17086778581142426
],
[
0.9362475872039795,
0.5,
0.8291321992874146
],
[
0.4279347360134125,
0.5,
0.25153806805610657
],
[
0.5720652341842651,
0.5,
0.7484619617462158
],
[
0.20081345736980438,
0,
0.09038104116916656
],
[
0.7991865277290344,
0,
0.9096189737319946
],
[
0.9279347658157349,
0,
0.25153806805610657
],
[
0.07206525653600693,
0,
0.7484619617462158
],
[
0.7008134722709656,
0.5,
0.09038104116916656
],
[
0.2991865277290344,
0.5,
0.9096189737319946
]
] |
{
"a": 5.93149471282959,
"b": 3.4243757724761963,
"c": 17.54704475402832,
"alpha": 90,
"beta": 97.27562713623047,
"gamma": 90
}
| 12
|
TiS2
|
hard_negative
| false
| null | 0
| 0.004457
| -1.603056
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1077305
|
[
"Cl",
"Tl"
] |
[
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.9670770168304443,
0,
0.7083839774131775
],
[
0.5329229831695557,
0.5,
0.2916159927845001
],
[
0.46707698702812195,
0.5,
0.7083839774131775
],
[
0.032923001796007156,
0,
0.2916159927845001
],
[
0.8978859782218933,
0,
0.6002749800682068
],
[
0.6021140217781067,
0.5,
0.3997249901294708
],
[
0.9681820273399353,
0.5,
0.709293007850647
],
[
0.5318179726600647,
0,
0.290706992149353
],
[
0.3978860080242157,
0.5,
0.6002749800682068
],
[
0.1021139994263649,
0,
0.3997249901294708
],
[
0.4681819975376129,
0,
0.709293007850647
],
[
0.031817998737096786,
0.5,
0.290706992149353
]
] |
{
"a": 33.78583908081055,
"b": 10.35856819152832,
"c": 13.436543464660645,
"alpha": 90,
"beta": 99.91849517822266,
"gamma": 90
}
| 12
|
TlCl2
|
hard_negative
| false
| null | 0
| 0.912916
| -0.312727
| true
|
[
"halide",
"metallic"
] | null |
mp-1077354
|
[
"N",
"Re"
] |
[
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.6743348240852356,
0,
0.2308828979730606
],
[
0.8256651759147644,
0.5,
0.7691171169281006
],
[
0.1743348091840744,
0.5,
0.2308828979730606
],
[
0.3256651759147644,
0,
0.7691171169281006
],
[
0.8720775842666626,
0.5,
0.13583439588546753
],
[
0.6279224157333374,
0,
0.8641656041145325
],
[
0.9026463627815247,
0,
0.5291379690170288
],
[
0.5973536372184753,
0.5,
0.4708620607852936
],
[
0.3720775842666626,
0,
0.13583439588546753
],
[
0.1279224157333374,
0.5,
0.8641656041145325
],
[
0.40264639258384705,
0.5,
0.5291379690170288
],
[
0.09735360741615295,
0,
0.4708620607852936
]
] |
{
"a": 6.801727771759033,
"b": 2.8260459899902344,
"c": 5.747325897216797,
"alpha": 90,
"beta": 95.91284942626953,
"gamma": 90
}
| 12
|
ReN2
|
hard_negative
| false
| null | 0
| 0.113384
| 0.07384
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.