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-1207579
|
[
"As",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7504829168319702,
0.75
],
[
0,
0.24951709806919098,
0.25
],
[
0.24951709806919098,
0.24951709806919098,
0.75
],
[
0.7504829168319702,
0.7504829168319702,
0.25
],
[
0.7504829168319702,
0,
0.75
],
[
0.24951709806919098,
0,
0.25
],
[
0,
0.3868210017681122,
0.75
],
[
0,
0.6131789684295654,
0.25
],
[
0.6131789684295654,
0.6131789684295654,
0.75
],
[
0.3868210017681122,
0.3868210017681122,
0.25
],
[
0.3868210017681122,
0,
0.75
],
[
0.6131789684295654,
0,
0.25
]
] |
{
"a": 8.282769203186035,
"b": 8.282769203186035,
"c": 5.964509963989258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Yb5As3
|
hard_negative
| false
| null | 0
| 0.126049
| -1.197821
| true
|
[
"metallic"
] | null |
mp-1207950
|
[
"Sb",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.711588978767395,
0.75
],
[
0,
0.2884109914302826,
0.25
],
[
0.2884109914302826,
0.2884109914302826,
0.75
],
[
0.711588978767395,
0.711588978767395,
0.25
],
[
0.711588978767395,
0,
0.75
],
[
0.2884109914302826,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.3774169981479645,
0.75
],
[
0,
0.6225829720497131,
0.25
],
[
0.6225829720497131,
0.6225829720497131,
0.75
],
[
0.3774169981479645,
0.3774169981479645,
0.25
],
[
0.3774169981479645,
0,
0.75
],
[
0.6225829720497131,
0,
0.25
]
] |
{
"a": 9.309548377990723,
"b": 9.309548377990723,
"c": 6.143733024597168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
U5Sb4
|
hard_negative
| false
| null | 0
| 0.112749
| -0.399534
| true
|
[
"metallic"
] | null |
mp-1208004
|
[
"Tm",
"Ir"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.263333261013031,
0,
0.75
],
[
0.736666738986969,
0,
0.25
],
[
0,
0.263333261013031,
0.75
],
[
0,
0.736666738986969,
0.25
],
[
0.736666738986969,
0.736666738986969,
0.75
],
[
0.263333261013031,
0.263333261013031,
0.25
],
[
0.6120011210441589,
0,
0.75
],
[
0.38799887895584106,
0,
0.25
],
[
0,
0.6120011210441589,
0.75
],
[
0,
0.38799887895584106,
0.25
],
[
0.38799887895584106,
0.38799887895584106,
0.75
],
[
0.6120011210441589,
0.6120011210441589,
0.25
]
] |
{
"a": 8.182796478271484,
"b": 8.182796478271484,
"c": 6.08776330947876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tm5Ir3
|
hard_negative
| false
| null | 0
| 0.044484
| -0.834576
| true
|
[
"metallic"
] | null |
mp-1208157
|
[
"Sn",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
50,
50,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7108359932899475,
0.75
],
[
0,
0.2891640067100525,
0.25
],
[
0.2891640067100525,
0.2891640067100525,
0.75
],
[
0.7108359932899475,
0.7108359932899475,
0.25
],
[
0.7108359932899475,
0,
0.75
],
[
0.2891640067100525,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.3737710118293762,
0.75
],
[
0,
0.6262289881706238,
0.25
],
[
0.6262289881706238,
0.6262289881706238,
0.75
],
[
0.3737710118293762,
0.3737710118293762,
0.25
],
[
0.3737710118293762,
0,
0.75
],
[
0.6262289881706238,
0,
0.25
]
] |
{
"a": 9.354127883911133,
"b": 9.354127883911133,
"c": 6.189824104309082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
U5Sn4
|
hard_negative
| false
| null | 0
| 0.185536
| 0.105187
| true
|
[
"metallic"
] | null |
mp-1208206
|
[
"In",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
49,
49,
49,
49
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.28896191716194153,
0,
0.75
],
[
0.7110380530357361,
0,
0.25
],
[
0,
0.28896191716194153,
0.75
],
[
0,
0.7110380530357361,
0.25
],
[
0.7110380530357361,
0.7110380530357361,
0.75
],
[
0.28896191716194153,
0.28896191716194153,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6272550225257874,
0,
0.75
],
[
0.37274497747421265,
0,
0.25
],
[
0,
0.6272550225257874,
0.75
],
[
0,
0.37274497747421265,
0.25
],
[
0.37274497747421265,
0.37274497747421265,
0.75
],
[
0.6272550225257874,
0.6272550225257874,
0.25
]
] |
{
"a": 9.12431526184082,
"b": 9.12431526184082,
"c": 6.550695419311523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tm5In4
|
hard_negative
| false
| null | 0
| 0
| -0.537958
| true
|
[
"metallic"
] | null |
mp-1208237
|
[
"Ti",
"Mn"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2386299967765808,
0,
0.25
],
[
0.7613700032234192,
0,
0.75
],
[
0,
0.2386299967765808,
0.25
],
[
0,
0.7613700032234192,
0.75
],
[
0.7613700032234192,
0.7613700032234192,
0.25
],
[
0.2386299967765808,
0.2386299967765808,
0.75
],
[
0.6012189984321594,
0,
0.25
],
[
0.3987810015678406,
0,
0.75
],
[
0,
0.6012189984321594,
0.25
],
[
0,
0.3987810015678406,
0.75
],
[
0.3987810015678406,
0.3987810015678406,
0.25
],
[
0.6012189984321594,
0.6012189984321594,
0.75
]
] |
{
"a": 7.173032283782959,
"b": 7.173032283782959,
"c": 5.254802227020264,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5Mn3
|
hard_negative
| false
| null | 0
| 0.124348
| -0.051536
| true
|
[
"metallic"
] | null |
mp-1208252
|
[
"Ti",
"As"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.25533100962638855,
0,
0.25
],
[
0.7446690201759338,
0,
0.75
],
[
0,
0.25533100962638855,
0.25
],
[
0,
0.7446690201759338,
0.75
],
[
0.7446690201759338,
0.7446690201759338,
0.25
],
[
0.25533100962638855,
0.25533100962638855,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6148930191993713,
0,
0.25
],
[
0.38510701060295105,
0,
0.75
],
[
0,
0.6148930191993713,
0.25
],
[
0,
0.38510701060295105,
0.75
],
[
0.38510701060295105,
0.38510701060295105,
0.25
],
[
0.6148930191993713,
0.6148930191993713,
0.75
]
] |
{
"a": 7.560196399688721,
"b": 7.560196399688721,
"c": 5.196585178375244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5As3
|
hard_negative
| false
| null | 0
| 0.013691
| -0.976199
| true
|
[
"metallic"
] | null |
mp-1208285
|
[
"Tl",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
81,
81,
81,
81,
81,
81
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2422419935464859,
0,
0.25
],
[
0.7577580213546753,
0,
0.75
],
[
0,
0.2422419935464859,
0.25
],
[
0,
0.7577580213546753,
0.75
],
[
0.7577580213546753,
0.7577580213546753,
0.25
],
[
0.2422419935464859,
0.2422419935464859,
0.75
],
[
0.6102290153503418,
0,
0.25
],
[
0.3897710144519806,
0,
0.75
],
[
0,
0.6102290153503418,
0.25
],
[
0,
0.3897710144519806,
0.75
],
[
0.3897710144519806,
0.3897710144519806,
0.25
],
[
0.6102290153503418,
0.6102290153503418,
0.75
]
] |
{
"a": 9.55128002166748,
"b": 9.55128002166748,
"c": 6.3832621574401855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Th5Tl3
|
hard_negative
| false
| null | 0
| 0.059748
| -0.134349
| true
|
[
"metallic"
] | null |
mp-1209003
|
[
"Sc",
"Ru"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
44,
44,
44,
44,
44,
44
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25701799988746643,
0,
0.25
],
[
0.7429819703102112,
0,
0.75
],
[
0,
0.25701799988746643,
0.25
],
[
0,
0.7429819703102112,
0.75
],
[
0.7429819703102112,
0.7429819703102112,
0.25
],
[
0.25701799988746643,
0.25701799988746643,
0.75
],
[
0.5977849960327148,
0,
0.25
],
[
0.40221500396728516,
0,
0.75
],
[
0,
0.5977849960327148,
0.25
],
[
0,
0.40221500396728516,
0.75
],
[
0.40221500396728516,
0.40221500396728516,
0.25
],
[
0.5977849960327148,
0.5977849960327148,
0.75
]
] |
{
"a": 7.772302627563477,
"b": 7.772302627563477,
"c": 5.861458778381348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sc5Ru3
|
hard_negative
| false
| null | 0
| 0.012596
| -0.456239
| true
|
[
"metallic"
] | null |
mp-1210556
|
[
"In",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
49,
49,
49,
49,
49,
49,
49,
49
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.28942230343818665,
0,
0.75
],
[
0.710577666759491,
0,
0.25
],
[
0,
0.28942230343818665,
0.75
],
[
0,
0.710577666759491,
0.25
],
[
0.710577666759491,
0.710577666759491,
0.75
],
[
0.28942230343818665,
0.28942230343818665,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6269045472145081,
0,
0.75
],
[
0.37309542298316956,
0,
0.25
],
[
0,
0.6269045472145081,
0.75
],
[
0,
0.37309542298316956,
0.25
],
[
0.37309542298316956,
0.37309542298316956,
0.75
],
[
0.6269045472145081,
0.6269045472145081,
0.25
]
] |
{
"a": 9.039045333862305,
"b": 9.039045333862305,
"c": 6.506867408752441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Lu5In4
|
hard_negative
| false
| null | 0
| 0
| -0.509849
| true
|
[
"metallic"
] | null |
mp-12467
|
[
"Ca",
"Sb"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2519471347332001,
0,
0.25
],
[
0.2519471347332001,
0.2519471347332001,
0.75
],
[
0,
0.7480528950691223,
0.75
],
[
0,
0.2519471347332001,
0.25
],
[
0.7480528950691223,
0.7480528950691223,
0.25
],
[
0.7480528950691223,
0,
0.75
],
[
0.6112262010574341,
0,
0.25
],
[
0.6112262010574341,
0.6112262010574341,
0.75
],
[
0,
0.3887737989425659,
0.75
],
[
0,
0.6112262010574341,
0.25
],
[
0.3887737989425659,
0.3887737989425659,
0.25
],
[
0.3887737989425659,
0,
0.75
]
] |
{
"a": 9.059102058410645,
"b": 9.059102058410645,
"c": 7.005078315734863,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ca5Sb3
|
hard_negative
| false
| null | 0
| 0.011565
| -1.046378
| true
|
[
"metallic"
] | null |
mp-12960
|
[
"Sb",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0,
0.752799928188324,
0.75
],
[
0,
0.24720008671283722,
0.25
],
[
0.752799928188324,
0.752799928188324,
0.25
],
[
0.752799928188324,
0,
0.75
],
[
0.24720008671283722,
0.24720008671283722,
0.75
],
[
0.24720008671283722,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3884234130382538,
0,
0.75
],
[
0.3884234130382538,
0.3884234130382538,
0.25
],
[
0,
0.6115765571594238,
0.25
],
[
0,
0.3884234130382538,
0.75
],
[
0.6115765571594238,
0.6115765571594238,
0.75
],
[
0.6115765571594238,
0,
0.25
]
] |
{
"a": 8.856504440307617,
"b": 8.856504440307617,
"c": 6.24077844619751,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Sb3
|
hard_negative
| false
| null | 0
| 0.00733
| -1.007606
| true
|
[
"metallic"
] | null |
mp-13236
|
[
"Si",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7575215101242065,
0.75
],
[
0,
0.24247847497463226,
0.25
],
[
0.7575215101242065,
0.7575215101242065,
0.25
],
[
0.7575215101242065,
0,
0.75
],
[
0.24247847497463226,
0.24247847497463226,
0.75
],
[
0.24247847497463226,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3941686153411865,
0,
0.75
],
[
0.3941686153411865,
0.3941686153411865,
0.25
],
[
0,
0.6058313846588135,
0.25
],
[
0,
0.3941686153411865,
0.75
],
[
0.6058313846588135,
0.6058313846588135,
0.75
],
[
0.6058313846588135,
0,
0.25
]
] |
{
"a": 8.372759819030762,
"b": 8.372759819030762,
"c": 6.321441650390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ho5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.780774
| true
|
[
"metallic"
] | null |
mp-1464
|
[
"Ge",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0.754539966583252,
0.75
],
[
0,
0.24546000361442566,
0.25
],
[
0.754539966583252,
0.754539966583252,
0.25
],
[
0.754539966583252,
0,
0.75
],
[
0.24546000361442566,
0.24546000361442566,
0.75
],
[
0.24546000361442566,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3923160433769226,
0,
0.75
],
[
0.3923160433769226,
0.3923160433769226,
0.25
],
[
0,
0.6076839566230774,
0.25
],
[
0,
0.3923160433769226,
0.75
],
[
0.6076839566230774,
0.6076839566230774,
0.75
],
[
0.6076839566230774,
0,
0.25
]
] |
{
"a": 8.825722694396973,
"b": 8.825722694396973,
"c": 6.743008136749268,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Nd5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.823171
| true
|
[
"metallic"
] | null |
mp-15698
|
[
"As",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0,
0.25536662340164185,
0.75
],
[
0,
0.7446333765983582,
0.25
],
[
0.25536662340164185,
0.25536662340164185,
0.25
],
[
0.25536662340164185,
0,
0.75
],
[
0.7446333765983582,
0.7446333765983582,
0.75
],
[
0.7446333765983582,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6091704368591309,
0,
0.75
],
[
0.6091704368591309,
0.6091704368591309,
0.25
],
[
0,
0.39082959294319153,
0.25
],
[
0,
0.6091704368591309,
0.75
],
[
0.39082959294319153,
0.39082959294319153,
0.75
],
[
0.39082959294319153,
0,
0.25
]
] |
{
"a": 9.009565353393555,
"b": 9.009565353393555,
"c": 7.269559383392334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sr5As3
|
hard_negative
| false
| null | 0
| 0
| -1.249279
| true
|
[
"metallic"
] | null |
mp-15965
|
[
"Si",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7469701766967773,
0.75
],
[
0,
0.25302985310554504,
0.25
],
[
0.7469701766967773,
0.7469701766967773,
0.25
],
[
0.7469701766967773,
0,
0.75
],
[
0.25302985310554504,
0.25302985310554504,
0.75
],
[
0.25302985310554504,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.39069613814353943,
0,
0.75
],
[
0.39069613814353943,
0.39069613814353943,
0.25
],
[
0,
0.609303891658783,
0.25
],
[
0,
0.39069613814353943,
0.75
],
[
0.609303891658783,
0.609303891658783,
0.75
],
[
0.609303891658783,
0,
0.25
]
] |
{
"a": 7.850423336029053,
"b": 7.850423336029053,
"c": 5.476324081420898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Si3
|
hard_negative
| false
| null | 0
| 0.038172
| -0.78615
| true
|
[
"metallic"
] | null |
mp-16230
|
[
"Sb",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0,
0.7518649101257324,
0.75
],
[
0,
0.24813507497310638,
0.25
],
[
0.7518649101257324,
0.7518649101257324,
0.25
],
[
0.7518649101257324,
0,
0.75
],
[
0.24813507497310638,
0.24813507497310638,
0.75
],
[
0.24813507497310638,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3872971832752228,
0,
0.75
],
[
0.3872971832752228,
0.3872971832752228,
0.25
],
[
0,
0.6127027869224548,
0.25
],
[
0,
0.3872971832752228,
0.75
],
[
0.6127027869224548,
0.6127027869224548,
0.75
],
[
0.6127027869224548,
0,
0.25
]
] |
{
"a": 9.002201080322266,
"b": 9.002201080322266,
"c": 6.326437473297119,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.088052
| true
|
[
"metallic"
] | null |
mp-1642
|
[
"N",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 22
| 2
|
[
[
0.6761988401412964,
0,
0.75
],
[
0.6761988401412964,
0.6761988401412964,
0.25
],
[
0,
0.3238011300563812,
0.25
],
[
0,
0.6761988401412964,
0.75
],
[
0.3238011300563812,
0.3238011300563812,
0.75
],
[
0.3238011300563812,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.34129929542541504,
0.34129929542541504,
0.3785956799983978
],
[
0.658700704574585,
0,
0.3785956799983978
],
[
0,
0.658700704574585,
0.3785956799983978
],
[
0,
0.34129929542541504,
0.8785957098007202
],
[
0.658700704574585,
0,
0.12140431255102158
],
[
0.658700704574585,
0.658700704574585,
0.8785957098007202
],
[
0.34129929542541504,
0,
0.8785957098007202
],
[
0.658700704574585,
0.658700704574585,
0.6214042901992798
],
[
0,
0.34129929542541504,
0.6214042901992798
],
[
0,
0.658700704574585,
0.12140431255102158
],
[
0.34129929542541504,
0,
0.6214042901992798
],
[
0.34129929542541504,
0.34129929542541504,
0.12140431255102158
]
] |
{
"a": 5.191258430480957,
"b": 5.191258430480957,
"c": 10.437946319580078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ta5N6
|
hard_negative
| false
| null | 0
| 0.021467
| -1.311067
| true
|
[
"metallic"
] | null |
mp-17013
|
[
"Ge",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.7625060081481934,
0.7625060081481934,
0.25
],
[
0.23749400675296783,
0.23749400675296783,
0.75
],
[
0.7625060081481934,
0,
0.75
],
[
0,
0.23749400675296783,
0.25
],
[
0.23749400675296783,
0,
0.25
],
[
0,
0.7625060081481934,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.6029599905014038,
0.25
],
[
0.3970400094985962,
0,
0.75
],
[
0.6029599905014038,
0.6029599905014038,
0.75
],
[
0.3970400094985962,
0.3970400094985962,
0.25
],
[
0.6029599905014038,
0,
0.25
],
[
0,
0.3970400094985962,
0.75
]
] |
{
"a": 7.654590129852295,
"b": 7.654590129852295,
"c": 5.3465681076049805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ta5Ge3
|
hard_negative
| false
| null | 0
| 0.087645
| -0.322289
| true
|
[
"metallic"
] | null |
mp-17124
|
[
"Ge",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0.7527268528938293,
0.75
],
[
0,
0.24727314710617065,
0.25
],
[
0.7527268528938293,
0.7527268528938293,
0.25
],
[
0.7527268528938293,
0,
0.75
],
[
0.24727314710617065,
0.24727314710617065,
0.75
],
[
0.24727314710617065,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3922010362148285,
0,
0.75
],
[
0.3922010362148285,
0.3922010362148285,
0.25
],
[
0,
0.6077989935874939,
0.25
],
[
0,
0.3922010362148285,
0.75
],
[
0.6077989935874939,
0.6077989935874939,
0.75
],
[
0.6077989935874939,
0,
0.25
]
] |
{
"a": 8.899797439575195,
"b": 8.899797439575195,
"c": 6.827124118804932,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Pr5Ge3
|
hard_negative
| false
| null | 0
| 0.029073
| -0.790064
| true
|
[
"metallic"
] | null |
mp-17190
|
[
"Sc",
"Ge"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2408313751220703,
0,
0.25
],
[
0.2408313751220703,
0.2408313751220703,
0.75
],
[
0,
0.7591686248779297,
0.75
],
[
0,
0.2408313751220703,
0.25
],
[
0.7591686248779297,
0.7591686248779297,
0.25
],
[
0.7591686248779297,
0,
0.75
],
[
0.606653094291687,
0,
0.25
],
[
0.606653094291687,
0.606653094291687,
0.75
],
[
0,
0.393346905708313,
0.75
],
[
0,
0.606653094291687,
0.25
],
[
0.393346905708313,
0.393346905708313,
0.25
],
[
0.393346905708313,
0,
0.75
]
] |
{
"a": 7.943010330200195,
"b": 7.943010330200195,
"c": 5.912405967712402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sc5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.909267
| true
|
[
"metallic"
] | null |
mp-17332
|
[
"Sc",
"Ga"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24471840262413025,
0,
0.25
],
[
0.24471840262413025,
0.24471840262413025,
0.75
],
[
0,
0.7552815675735474,
0.75
],
[
0,
0.24471840262413025,
0.25
],
[
0.7552815675735474,
0.7552815675735474,
0.25
],
[
0.7552815675735474,
0,
0.75
],
[
0.6029927134513855,
0,
0.25
],
[
0.6029927134513855,
0.6029927134513855,
0.75
],
[
0,
0.3970072865486145,
0.75
],
[
0,
0.6029927134513855,
0.25
],
[
0.3970072865486145,
0.3970072865486145,
0.25
],
[
0.3970072865486145,
0,
0.75
]
] |
{
"a": 8.092185020446777,
"b": 8.092185020446777,
"c": 5.947865962982178,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sc5Ga3
|
hard_negative
| false
| null | 0
| 0.016303
| -0.581003
| true
|
[
"metallic"
] | null |
mp-1739
|
[
"Ge",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25307804346084595,
0,
0.25
],
[
0.25307804346084595,
0.25307804346084595,
0.75
],
[
0,
0.746921956539154,
0.75
],
[
0,
0.25307804346084595,
0.25
],
[
0.746921956539154,
0.746921956539154,
0.25
],
[
0.746921956539154,
0,
0.75
],
[
0.6107727885246277,
0,
0.25
],
[
0.6107727885246277,
0.6107727885246277,
0.75
],
[
0,
0.3892272412776947,
0.75
],
[
0,
0.6107727885246277,
0.25
],
[
0.3892272412776947,
0.3892272412776947,
0.25
],
[
0.3892272412776947,
0,
0.75
]
] |
{
"a": 7.941686153411865,
"b": 7.941686153411865,
"c": 5.5262770652771,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Ge3
|
hard_negative
| false
| null | 0
| 0.008971
| -0.740082
| true
|
[
"metallic"
] | null |
mp-17695
|
[
"Sc",
"Sn"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.76332688331604,
0,
0.75
],
[
0.76332688331604,
0.76332688331604,
0.25
],
[
0.23667310178279877,
0,
0.25
],
[
0.23667310178279877,
0.23667310178279877,
0.75
],
[
0,
0.76332688331604,
0.75
],
[
0,
0.23667310178279877,
0.25
],
[
0.3942117393016815,
0,
0.75
],
[
0.3942117393016815,
0.3942117393016815,
0.25
],
[
0,
0.6057882308959961,
0.25
],
[
0,
0.3942117393016815,
0.75
],
[
0.6057882308959961,
0.6057882308959961,
0.75
],
[
0.6057882308959961,
0,
0.25
]
] |
{
"a": 8.433760643005371,
"b": 8.433760643005371,
"c": 6.105095863342285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sc5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.746894
| true
|
[
"metallic"
] | null |
mp-17706
|
[
"Ge",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0.74588942527771,
0.75
],
[
0,
0.25411057472229004,
0.25
],
[
0.74588942527771,
0.74588942527771,
0.25
],
[
0.74588942527771,
0,
0.75
],
[
0.25411057472229004,
0.25411057472229004,
0.75
],
[
0.25411057472229004,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3880535066127777,
0,
0.75
],
[
0.3880535066127777,
0.3880535066127777,
0.25
],
[
0,
0.6119464635848999,
0.25
],
[
0,
0.3880535066127777,
0.75
],
[
0.6119464635848999,
0.6119464635848999,
0.75
],
[
0.6119464635848999,
0,
0.25
]
] |
{
"a": 8.077228546142578,
"b": 8.077228546142578,
"c": 5.61993408203125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.878466
| true
|
[
"metallic"
] | null |
mp-17751
|
[
"Ge",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0.7570306658744812,
0.75
],
[
0,
0.2429693639278412,
0.25
],
[
0.7570306658744812,
0.7570306658744812,
0.25
],
[
0.7570306658744812,
0,
0.75
],
[
0.2429693639278412,
0.2429693639278412,
0.75
],
[
0.2429693639278412,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3933808207511902,
0,
0.75
],
[
0.3933808207511902,
0.3933808207511902,
0.25
],
[
0,
0.6066191792488098,
0.25
],
[
0,
0.3933808207511902,
0.75
],
[
0.6066191792488098,
0.6066191792488098,
0.75
],
[
0.6066191792488098,
0,
0.25
]
] |
{
"a": 8.49320125579834,
"b": 8.49320125579834,
"c": 6.445422649383545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Y5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.929276
| true
|
[
"metallic"
] | null |
mp-17910
|
[
"Ge",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.7511039972305298,
0.7511039972305298,
0.25
],
[
0.24889600276947021,
0.24889600276947021,
0.75
],
[
0.7511039972305298,
0,
0.75
],
[
0,
0.24889600276947021,
0.25
],
[
0.24889600276947021,
0,
0.25
],
[
0,
0.7511039972305298,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.6083679795265198,
0.25
],
[
0.39163199067115784,
0,
0.75
],
[
0.6083679795265198,
0.6083679795265198,
0.75
],
[
0.39163199067115784,
0.39163199067115784,
0.25
],
[
0.6083679795265198,
0,
0.25
],
[
0,
0.39163199067115784,
0.75
]
] |
{
"a": 7.708468437194824,
"b": 7.708468437194824,
"c": 5.363585948944092,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Nb5Ge3
|
hard_negative
| false
| null | 0
| 0.062348
| -0.41763
| true
|
[
"metallic"
] | null |
mp-18032
|
[
"Ga",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2799721658229828,
0,
0.25
],
[
0.2799721658229828,
0.2799721658229828,
0.75
],
[
0,
0.7200278639793396,
0.75
],
[
0,
0.2799721658229828,
0.25
],
[
0.7200278639793396,
0.7200278639793396,
0.25
],
[
0.7200278639793396,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6156014800071716,
0,
0.25
],
[
0.6156014800071716,
0.6156014800071716,
0.75
],
[
0,
0.38439851999282837,
0.75
],
[
0,
0.6156014800071716,
0.25
],
[
0.38439851999282837,
0.38439851999282837,
0.25
],
[
0.38439851999282837,
0,
0.75
]
] |
{
"a": 7.975335597991943,
"b": 7.975335597991943,
"c": 5.456456661224365,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Nb5Ga4
|
hard_negative
| false
| null | 0
| 0.021053
| -0.417837
| true
|
[
"metallic"
] | null |
mp-1812
|
[
"Au",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 22
| 2
|
[
[
0.5866304636001587,
0,
0.25
],
[
0.5866304636001587,
0.5866304636001587,
0.75
],
[
0,
0.4133695065975189,
0.75
],
[
0,
0.5866304636001587,
0.25
],
[
0.4133695065975189,
0.4133695065975189,
0.25
],
[
0.4133695065975189,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2403946965932846,
0,
0.11023300886154175
],
[
0.2403946965932846,
0.2403946965932846,
0.6102330088615417
],
[
0,
0.7596052885055542,
0.6102330088615417
],
[
0,
0.2403946965932846,
0.11023300886154175
],
[
0.7596052885055542,
0.7596052885055542,
0.11023300886154175
],
[
0.2403946965932846,
0,
0.38976699113845825
],
[
0.7596052885055542,
0.7596052885055542,
0.38976699113845825
],
[
0.7596052885055542,
0,
0.6102330088615417
],
[
0,
0.2403946965932846,
0.38976699113845825
],
[
0,
0.7596052885055542,
0.8897669911384583
],
[
0.7596052885055542,
0,
0.8897669911384583
],
[
0.2403946965932846,
0.2403946965932846,
0.8897669911384583
]
] |
{
"a": 7.116201400756836,
"b": 7.116201400756836,
"c": 10.285633087158203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hg5Au6
|
hard_negative
| false
| null | 0
| 0
| -0.001952
| true
|
[
"metallic"
] | null |
mp-18690
|
[
"F",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0.6677960157394409,
0,
0.75
],
[
0.6677960157394409,
0.6677960157394409,
0.25
],
[
0,
0.33220401406288147,
0.25
],
[
0,
0.6677960157394409,
0.75
],
[
0.33220401406288147,
0.33220401406288147,
0.75
],
[
0.33220401406288147,
0,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0.6557660102844238,
0.41710400581359863
],
[
0.34423398971557617,
0,
0.9171040058135986
],
[
0.6557660102844238,
0.6557660102844238,
0.9171040058135986
],
[
0.34423398971557617,
0.34423398971557617,
0.41710400581359863
],
[
0.6557660102844238,
0,
0.41710400581359863
],
[
0,
0.6557660102844238,
0.08289600163698196
],
[
0.6557660102844238,
0,
0.08289600163698196
],
[
0,
0.34423398971557617,
0.9171040058135986
],
[
0.34423398971557617,
0.34423398971557617,
0.08289600163698196
],
[
0.6557660102844238,
0.6557660102844238,
0.5828959941864014
],
[
0,
0.34423398971557617,
0.5828959941864014
],
[
0.34423398971557617,
0,
0.5828959941864014
]
] |
{
"a": 7.035114288330078,
"b": 7.035114288330078,
"c": 6.989480972290039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
SmF3
|
general_inorganic
| false
| null | 5.4407
| 0.208856
| -4.259454
| false
|
[
"halide"
] | null |
mp-201
|
[
"Sb",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.7530937790870667,
0.7530937790870667,
0.25
],
[
0.24690622091293335,
0.24690622091293335,
0.75
],
[
0.7530937790870667,
0,
0.75
],
[
0,
0.24690622091293335,
0.25
],
[
0.24690622091293335,
0,
0.25
],
[
0,
0.7530937790870667,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.6119548678398132,
0.25
],
[
0.38804513216018677,
0,
0.75
],
[
0.6119548678398132,
0.6119548678398132,
0.75
],
[
0.38804513216018677,
0.38804513216018677,
0.25
],
[
0.6119548678398132,
0,
0.25
],
[
0,
0.38804513216018677,
0.75
]
] |
{
"a": 8.774413108825684,
"b": 8.774413108825684,
"c": 6.180757522583008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Yb5Sb3
|
hard_negative
| false
| null | 0
| 0
| -0.972331
| true
|
[
"metallic"
] | null |
mp-2018487
|
[
"Ga",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 22
| 2
|
[
[
0.6497900485992432,
0.6497900485992432,
0.25
],
[
0.35020992159843445,
0,
0.25
],
[
0,
0.35020992159843445,
0.25
],
[
0.35020992159843445,
0.35020992159843445,
0.75
],
[
0,
0.6497900485992432,
0.75
],
[
0.6497900485992432,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.8018328547477722,
0,
0.42354974150657654
],
[
0,
0.8018328547477722,
0.42354974150657654
],
[
0.19816717505455017,
0.19816717505455017,
0.42354974150657654
],
[
0.8018328547477722,
0,
0.07645025104284286
],
[
0,
0.8018328547477722,
0.07645025104284286
],
[
0.19816717505455017,
0.19816717505455017,
0.07645025104284286
],
[
0,
0.19816717505455017,
0.9235497713088989
],
[
0.19816717505455017,
0,
0.9235497713088989
],
[
0.8018328547477722,
0.8018328547477722,
0.9235497713088989
],
[
0,
0.19816717505455017,
0.5764502286911011
],
[
0.19816717505455017,
0,
0.5764502286911011
],
[
0.8018328547477722,
0.8018328547477722,
0.5764502286911011
]
] |
{
"a": 7.81886100769043,
"b": 7.81886100769043,
"c": 14.476510047912598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ba5Ga6
|
hard_negative
| false
| null | 0
| 0
| -0.467605
| true
|
[
"metallic"
] | null |
mp-2044
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7611380219459534,
0.75
],
[
0.23886199295520782,
0,
0.25
],
[
0.7611380219459534,
0.7611380219459534,
0.25
],
[
0.23886199295520782,
0.23886199295520782,
0.75
],
[
0.7611380219459534,
0,
0.75
],
[
0,
0.23886199295520782,
0.25
],
[
0,
0.39305201172828674,
0.75
],
[
0.6069480180740356,
0,
0.25
],
[
0.39305201172828674,
0.39305201172828674,
0.25
],
[
0.6069480180740356,
0.6069480180740356,
0.75
],
[
0.39305201172828674,
0,
0.75
],
[
0,
0.6069480180740356,
0.25
]
] |
{
"a": 8.345312118530273,
"b": 8.345312118530273,
"c": 5.541835784912109,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Al3
|
hard_negative
| false
| null | 0
| 0.058578
| -0.400025
| true
|
[
"metallic"
] | null |
mp-206
|
[
"Si",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7570158839225769,
0.75
],
[
0,
0.2429841160774231,
0.25
],
[
0.7570158839225769,
0.7570158839225769,
0.25
],
[
0.7570158839225769,
0,
0.75
],
[
0.2429841160774231,
0.2429841160774231,
0.75
],
[
0.2429841160774231,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3939014971256256,
0,
0.75
],
[
0.3939014971256256,
0.3939014971256256,
0.25
],
[
0,
0.606098473072052,
0.25
],
[
0,
0.3939014971256256,
0.75
],
[
0.606098473072052,
0.606098473072052,
0.75
],
[
0.606098473072052,
0,
0.25
]
] |
{
"a": 8.471893310546875,
"b": 8.471893310546875,
"c": 6.414167404174805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.769174
| true
|
[
"metallic"
] | null |
mp-20847
|
[
"Ti",
"Sn"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.24338440597057343,
0,
0.25
],
[
0.24338440597057343,
0.24338440597057343,
0.75
],
[
0,
0.7566155791282654,
0.75
],
[
0,
0.24338440597057343,
0.25
],
[
0.7566155791282654,
0.7566155791282654,
0.25
],
[
0.7566155791282654,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6086328625679016,
0,
0.25
],
[
0.6086328625679016,
0.6086328625679016,
0.75
],
[
0,
0.3913671374320984,
0.75
],
[
0,
0.6086328625679016,
0.25
],
[
0.3913671374320984,
0.3913671374320984,
0.25
],
[
0.3913671374320984,
0,
0.75
]
] |
{
"a": 8.044031143188477,
"b": 8.044031143188477,
"c": 5.4258551597595215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.381651
| true
|
[
"metallic"
] | null |
mp-20916
|
[
"V",
"Ge"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.7488945126533508,
0,
0.75
],
[
0.7488945126533508,
0.7488945126533508,
0.25
],
[
0,
0.2511054575443268,
0.25
],
[
0,
0.7488945126533508,
0.75
],
[
0.2511054575443268,
0.2511054575443268,
0.75
],
[
0.2511054575443268,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3891775906085968,
0,
0.75
],
[
0.3891775906085968,
0.3891775906085968,
0.25
],
[
0,
0.6108224391937256,
0.25
],
[
0,
0.3891775906085968,
0.75
],
[
0.6108224391937256,
0.6108224391937256,
0.75
],
[
0.6108224391937256,
0,
0.25
]
] |
{
"a": 7.265211582183838,
"b": 7.265211582183838,
"c": 4.947667121887207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
V5Ge3
|
hard_negative
| false
| null | 0
| 0.057974
| -0.312265
| true
|
[
"metallic"
] | null |
mp-2108
|
[
"Si",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25032517313957214,
0,
0.25
],
[
0.25032517313957214,
0.25032517313957214,
0.75
],
[
0,
0.7496748566627502,
0.75
],
[
0,
0.25032517313957214,
0.25
],
[
0.7496748566627502,
0.7496748566627502,
0.25
],
[
0.7496748566627502,
0,
0.75
],
[
0.6078402996063232,
0,
0.25
],
[
0.6078402996063232,
0.6078402996063232,
0.75
],
[
0,
0.39215973019599915,
0.75
],
[
0,
0.6078402996063232,
0.25
],
[
0.39215973019599915,
0.39215973019599915,
0.25
],
[
0.39215973019599915,
0,
0.75
]
] |
{
"a": 7.447075366973877,
"b": 7.447075366973877,
"c": 5.115021228790283,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.789528
| true
|
[
"metallic"
] | null |
mp-21104
|
[
"Sn",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7541333436965942,
0,
0.75
],
[
0.7541333436965942,
0.7541333436965942,
0.25
],
[
0,
0.24586667120456696,
0.25
],
[
0,
0.7541333436965942,
0.75
],
[
0.24586667120456696,
0.24586667120456696,
0.75
],
[
0.24586667120456696,
0,
0.25
],
[
0.39259690046310425,
0,
0.75
],
[
0.39259690046310425,
0.39259690046310425,
0.25
],
[
0,
0.6074030995368958,
0.25
],
[
0,
0.39259690046310425,
0.75
],
[
0.6074030995368958,
0.6074030995368958,
0.75
],
[
0.6074030995368958,
0,
0.25
]
] |
{
"a": 8.394603729248047,
"b": 8.394603729248047,
"c": 5.705883026123047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.427065
| true
|
[
"metallic"
] | null |
mp-22337
|
[
"Ga",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2420348972082138,
0,
0.25
],
[
0.2420348972082138,
0.2420348972082138,
0.75
],
[
0,
0.757965087890625,
0.75
],
[
0,
0.2420348972082138,
0.25
],
[
0.757965087890625,
0.757965087890625,
0.25
],
[
0.757965087890625,
0,
0.75
],
[
0.6071475744247437,
0,
0.25
],
[
0.6071475744247437,
0.6071475744247437,
0.75
],
[
0,
0.39285239577293396,
0.75
],
[
0,
0.6071475744247437,
0.25
],
[
0.39285239577293396,
0.39285239577293396,
0.25
],
[
0.39285239577293396,
0,
0.75
]
] |
{
"a": 7.953370571136475,
"b": 7.953370571136475,
"c": 5.661654949188232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Ga3
|
hard_negative
| false
| null | 0
| 0
| -0.5181
| true
|
[
"metallic"
] | null |
mp-22850
|
[
"Cl",
"Ru"
] |
[
44,
44,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3017769455909729,
0.3017769455909729,
0.75
],
[
0,
0.3017769455909729,
0.25
],
[
0.3017769455909729,
0,
0.25
],
[
0,
0.6982230544090271,
0.75
],
[
0.6982230544090271,
0.6982230544090271,
0.25
],
[
0.6982230544090271,
0,
0.75
]
] |
{
"a": 6.221493244171143,
"b": 6.221493244171143,
"c": 5.676150321960449,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
RuCl3
|
hard_negative
| false
| null | 0
| 0
| -1.005126
| true
|
[
"halide",
"metallic"
] | null |
mp-22871
|
[
"Cl",
"Zr"
] |
[
40,
40,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.685886561870575,
0,
0.75
],
[
0.685886561870575,
0.685886561870575,
0.25
],
[
0.31411343812942505,
0,
0.25
],
[
0.31411343812942505,
0.31411343812942505,
0.75
],
[
0,
0.685886561870575,
0.75
],
[
0,
0.31411343812942505,
0.25
]
] |
{
"a": 6.535755634307861,
"b": 6.535755634307861,
"c": 6.048635959625244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
ZrCl3
|
hard_negative
| false
| null | 0
| 0.010707
| -1.949523
| true
|
[
"halide",
"metallic"
] | null |
mp-22892
|
[
"Br",
"Ru"
] |
[
44,
44,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.3046376407146454,
0.25
],
[
0.6953623294830322,
0,
0.75
],
[
0,
0.6953623294830322,
0.75
],
[
0.3046376407146454,
0,
0.25
],
[
0.6953623294830322,
0.6953623294830322,
0.25
],
[
0.3046376407146454,
0.3046376407146454,
0.75
]
] |
{
"a": 6.648813247680664,
"b": 6.648813247680664,
"c": 5.870758056640625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
RuBr3
|
hard_negative
| false
| null | 0
| 0
| -0.7233
| true
|
[
"halide",
"metallic"
] | null |
mp-23223
|
[
"Ti",
"I"
] |
[
22,
22,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3066881000995636,
0,
0.25
],
[
0.3066881000995636,
0.3066881000995636,
0.75
],
[
0,
0.6933119297027588,
0.75
],
[
0,
0.3066881000995636,
0.25
],
[
0.6933119297027588,
0.6933119297027588,
0.25
],
[
0.6933119297027588,
0,
0.75
]
] |
{
"a": 7.406536102294922,
"b": 7.406536102294922,
"c": 6.515538692474365,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
TiI3
|
hard_negative
| false
| null | 0
| 0.01104
| -1.077978
| true
|
[
"halide",
"metallic"
] | null |
mp-23247
|
[
"Br",
"Zr"
] |
[
40,
40,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6822687387466431,
0,
0.75
],
[
0.6822687387466431,
0.6822687387466431,
0.25
],
[
0.31773123145103455,
0,
0.25
],
[
0.31773123145103455,
0.31773123145103455,
0.75
],
[
0,
0.6822687387466431,
0.75
],
[
0,
0.31773123145103455,
0.25
]
] |
{
"a": 6.950811386108398,
"b": 6.950811386108398,
"c": 6.223917484283447,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
ZrBr3
|
hard_negative
| false
| null | 0
| 0
| -1.79913
| true
|
[
"halide",
"metallic"
] | null |
mp-23282
|
[
"Zr",
"I"
] |
[
40,
40,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.6774383187294006,
0.75
],
[
0.322561651468277,
0,
0.25
],
[
0.6774383187294006,
0.6774383187294006,
0.25
],
[
0.322561651468277,
0.322561651468277,
0.75
],
[
0.6774383187294006,
0,
0.75
],
[
0,
0.322561651468277,
0.25
]
] |
{
"a": 7.499567031860352,
"b": 7.499567031860352,
"c": 6.563477993011475,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
ZrI3
|
hard_negative
| false
| null | 0
| 0.004231
| -1.24268
| true
|
[
"halide",
"metallic"
] | null |
mp-2361
|
[
"Al",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
[
0,
0.7616248726844788,
0.75
],
[
0,
0.23837512731552124,
0.25
],
[
0.7616248726844788,
0.7616248726844788,
0.25
],
[
0.7616248726844788,
0,
0.75
],
[
0.23837512731552124,
0.23837512731552124,
0.75
],
[
0.23837512731552124,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.39677321910858154,
0,
0.75
],
[
0.39677321910858154,
0.39677321910858154,
0.25
],
[
0,
0.6032267808914185,
0.25
],
[
0,
0.39677321910858154,
0.75
],
[
0.6032267808914185,
0.6032267808914185,
0.75
],
[
0.6032267808914185,
0,
0.25
]
] |
{
"a": 8.075860977172852,
"b": 8.075860977172852,
"c": 5.675766468048096,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Al3
|
hard_negative
| false
| null | 0
| 0.050346
| -0.340327
| true
|
[
"metallic"
] | null |
mp-2538
|
[
"Si",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7566394209861755,
0.75
],
[
0,
0.24336056411266327,
0.25
],
[
0.7566394209861755,
0.7566394209861755,
0.25
],
[
0.7566394209861755,
0,
0.75
],
[
0.24336056411266327,
0.24336056411266327,
0.75
],
[
0.24336056411266327,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3938606381416321,
0,
0.75
],
[
0.3938606381416321,
0.3938606381416321,
0.25
],
[
0,
0.6061393618583679,
0.25
],
[
0,
0.3938606381416321,
0.75
],
[
0.6061393618583679,
0.6061393618583679,
0.75
],
[
0.6061393618583679,
0,
0.25
]
] |
{
"a": 8.452665328979492,
"b": 8.452665328979492,
"c": 6.401224136352539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Y5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.784204
| true
|
[
"metallic"
] | null |
mp-2585
|
[
"Sr",
"Sb"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2532217800617218,
0,
0.25
],
[
0.2532217800617218,
0.2532217800617218,
0.75
],
[
0,
0.7467782497406006,
0.75
],
[
0,
0.2532217800617218,
0.25
],
[
0.7467782497406006,
0.7467782497406006,
0.25
],
[
0.7467782497406006,
0,
0.75
],
[
0.6103220582008362,
0,
0.25
],
[
0.6103220582008362,
0.6103220582008362,
0.75
],
[
0,
0.3896779417991638,
0.75
],
[
0,
0.6103220582008362,
0.25
],
[
0.3896779417991638,
0.3896779417991638,
0.25
],
[
0.3896779417991638,
0,
0.75
]
] |
{
"a": 9.572068214416504,
"b": 9.572068214416504,
"c": 7.454197883605957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sr5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.067042
| true
|
[
"metallic"
] | null |
mp-2610
|
[
"Ge",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24243886768817902,
0,
0.25
],
[
0.24243886768817902,
0.24243886768817902,
0.75
],
[
0,
0.7575611472129822,
0.75
],
[
0,
0.24243886768817902,
0.25
],
[
0.7575611472129822,
0.7575611472129822,
0.25
],
[
0.7575611472129822,
0,
0.75
],
[
0.6068163514137268,
0,
0.25
],
[
0.6068163514137268,
0.6068163514137268,
0.75
],
[
0,
0.3931836485862732,
0.75
],
[
0,
0.6068163514137268,
0.25
],
[
0.3931836485862732,
0.3931836485862732,
0.25
],
[
0.3931836485862732,
0,
0.75
]
] |
{
"a": 8.51081371307373,
"b": 8.51081371307373,
"c": 6.452153205871582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.917368
| true
|
[
"metallic"
] | null |
mp-2649
|
[
"Zr",
"Sb"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.25483396649360657,
0,
0.25
],
[
0.25483396649360657,
0.25483396649360657,
0.75
],
[
0,
0.745166003704071,
0.75
],
[
0,
0.25483396649360657,
0.25
],
[
0.745166003704071,
0.745166003704071,
0.25
],
[
0.745166003704071,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6135440468788147,
0,
0.25
],
[
0.6135440468788147,
0.6135440468788147,
0.75
],
[
0,
0.3864559233188629,
0.75
],
[
0,
0.6135440468788147,
0.25
],
[
0.3864559233188629,
0.3864559233188629,
0.25
],
[
0.3864559233188629,
0,
0.75
]
] |
{
"a": 8.495463371276855,
"b": 8.495463371276855,
"c": 5.781325340270996,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Sb3
|
hard_negative
| false
| null | 0
| 0.008989
| -0.765968
| true
|
[
"metallic"
] | null |
mp-2681
|
[
"Sb",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7523749470710754,
0,
0.75
],
[
0.7523749470710754,
0.7523749470710754,
0.25
],
[
0,
0.24762506783008575,
0.25
],
[
0,
0.7523749470710754,
0.75
],
[
0.24762506783008575,
0.24762506783008575,
0.75
],
[
0.24762506783008575,
0,
0.25
],
[
0.3877641260623932,
0,
0.75
],
[
0.3877641260623932,
0.3877641260623932,
0.25
],
[
0,
0.6122359037399292,
0.25
],
[
0,
0.3877641260623932,
0.75
],
[
0.6122359037399292,
0.6122359037399292,
0.75
],
[
0.6122359037399292,
0,
0.25
]
] |
{
"a": 8.902918815612793,
"b": 8.902918815612793,
"c": 6.26826810836792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ho5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.038639
| true
|
[
"metallic"
] | null |
mp-2836
|
[
"Si",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7572311758995056,
0.75
],
[
0,
0.24276883900165558,
0.25
],
[
0.7572311758995056,
0.7572311758995056,
0.25
],
[
0.7572311758995056,
0,
0.75
],
[
0.24276883900165558,
0.24276883900165558,
0.75
],
[
0.24276883900165558,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3941032588481903,
0,
0.75
],
[
0.3941032588481903,
0.3941032588481903,
0.25
],
[
0,
0.6058967709541321,
0.25
],
[
0,
0.3941032588481903,
0.75
],
[
0.6058967709541321,
0.6058967709541321,
0.75
],
[
0.6058967709541321,
0,
0.25
]
] |
{
"a": 8.421332359313965,
"b": 8.421332359313965,
"c": 6.366168022155762,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Dy5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.776258
| true
|
[
"metallic"
] | null |
mp-29620
|
[
"Sr",
"Bi"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7477588057518005,
0,
0.25
],
[
0.7477588057518005,
0.7477588057518005,
0.75
],
[
0,
0.25224119424819946,
0.75
],
[
0,
0.7477588057518005,
0.25
],
[
0.25224119424819946,
0.25224119424819946,
0.25
],
[
0.25224119424819946,
0,
0.75
],
[
0.3898610770702362,
0,
0.25
],
[
0.3898610770702362,
0.3898610770702362,
0.75
],
[
0,
0.6101389527320862,
0.75
],
[
0,
0.3898610770702362,
0.25
],
[
0.6101389527320862,
0.6101389527320862,
0.25
],
[
0.6101389527320862,
0,
0.75
]
] |
{
"a": 9.734292984008789,
"b": 9.734292984008789,
"c": 7.572384357452393,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sr5Bi3
|
hard_negative
| false
| null | 0
| 0.000142
| -1.042345
| true
|
[
"metallic"
] | null |
mp-29621
|
[
"Ba",
"Bi"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
83,
83,
83,
83,
83,
83
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7457295656204224,
0,
0.25
],
[
0.7457295656204224,
0.7457295656204224,
0.75
],
[
0,
0.2542704641819,
0.75
],
[
0,
0.7457295656204224,
0.25
],
[
0.2542704641819,
0.2542704641819,
0.25
],
[
0.2542704641819,
0,
0.75
],
[
0.3910922110080719,
0,
0.25
],
[
0.3910922110080719,
0.3910922110080719,
0.75
],
[
0,
0.6089078187942505,
0.75
],
[
0,
0.3910922110080719,
0.25
],
[
0.6089078187942505,
0.6089078187942505,
0.25
],
[
0.6089078187942505,
0,
0.75
]
] |
{
"a": 10.288935661315918,
"b": 10.288935661315918,
"c": 7.988795280456543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ba5Bi3
|
hard_negative
| false
| null | 0
| 0
| -0.895507
| true
|
[
"metallic"
] | null |
mp-30407
|
[
"Mg",
"Au"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 108
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5546460151672363,
0.75
],
[
0.44535401463508606,
0,
0.25
],
[
0.5546460151672363,
0.5546460151672363,
0.25
],
[
0.44535401463508606,
0.44535401463508606,
0.75
],
[
0.5546460151672363,
0,
0.75
],
[
0,
0.44535401463508606,
0.25
],
[
0,
0.22413699328899384,
0.75
],
[
0.775862991809845,
0,
0.25
],
[
0.22413699328899384,
0.22413699328899384,
0.25
],
[
0.775862991809845,
0.775862991809845,
0.75
],
[
0.22413699328899384,
0,
0.75
],
[
0,
0.775862991809845,
0.25
],
[
0.4462999999523163,
0.22314999997615814,
0.5
],
[
0.22314999997615814,
0.4462999999523163,
0
],
[
0.22314999997615814,
0.7768499851226807,
0
],
[
0.7768499851226807,
0.22314999997615814,
0.5
],
[
0.7768499851226807,
0.5536999702453613,
0.5
],
[
0.5536999702453613,
0.7768499851226807,
0
],
[
0.5536999702453613,
0.7768499851226807,
0.5
],
[
0.7768499851226807,
0.5536999702453613,
0
],
[
0.7768499851226807,
0.22314999997615814,
0
],
[
0.22314999997615814,
0.7768499851226807,
0.5
],
[
0.22314999997615814,
0.4462999999523163,
0.5
],
[
0.4462999999523163,
0.22314999997615814,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.8903689980506897,
0.75
],
[
0.1096310019493103,
0,
0.25
],
[
0.8903689980506897,
0.8903689980506897,
0.25
],
[
0.1096310019493103,
0.1096310019493103,
0.75
],
[
0.8903689980506897,
0,
0.75
],
[
0,
0.1096310019493103,
0.25
],
[
0.22158999741077423,
0.11079499870538712,
0.5
],
[
0.11079499870538712,
0.22158999741077423,
0
],
[
0.11079499870538712,
0.8892049789428711,
0
],
[
0.8892049789428711,
0.11079499870538712,
0.5
],
[
0.8892049789428711,
0.778410017490387,
0.5
],
[
0.778410017490387,
0.8892049789428711,
0
],
[
0.778410017490387,
0.8892049789428711,
0.5
],
[
0.8892049789428711,
0.778410017490387,
0
],
[
0.8892049789428711,
0.11079499870538712,
0
],
[
0.11079499870538712,
0.8892049789428711,
0.5
],
[
0.11079499870538712,
0.22158999741077423,
0.5
],
[
0.22158999741077423,
0.11079499870538712,
0
],
[
0.8899779915809631,
0.44498899579048157,
0.5
],
[
0.44498899579048157,
0.8899779915809631,
0
],
[
0.44498899579048157,
0.555010974407196,
0
],
[
0.555010974407196,
0.44498899579048157,
0.5
],
[
0.555010974407196,
0.11002200096845627,
0.5
],
[
0.11002200096845627,
0.555010974407196,
0
],
[
0.11002200096845627,
0.555010974407196,
0.5
],
[
0.555010974407196,
0.11002200096845627,
0
],
[
0.555010974407196,
0.44498899579048157,
0
],
[
0.44498899579048157,
0.555010974407196,
0.5
],
[
0.44498899579048157,
0.8899779915809631,
0.5
],
[
0.8899779915809631,
0.44498899579048157,
0
],
[
0.5514789819717407,
0.33054599165916443,
0.75
],
[
0.2209330052137375,
0.5514789819717407,
0.25
],
[
0.33054599165916443,
0.7790669798851013,
0.25
],
[
0.6694539785385132,
0.2209330052137375,
0.75
],
[
0.7790669798851013,
0.4485209882259369,
0.75
],
[
0.4485209882259369,
0.7790669798851013,
0.75
],
[
0.33054599165916443,
0.5514789819717407,
0.75
],
[
0.4485209882259369,
0.6694539785385132,
0.25
],
[
0.2209330052137375,
0.6694539785385132,
0.75
],
[
0.7790669798851013,
0.33054599165916443,
0.25
],
[
0.5514789819717407,
0.2209330052137375,
0.25
],
[
0.6694539785385132,
0.4485209882259369,
0.25
],
[
0.6663510203361511,
0.5558649897575378,
0.75
],
[
0.1104860007762909,
0.6663510203361511,
0.25
],
[
0.5558649897575378,
0.8895140290260315,
0.25
],
[
0.44413501024246216,
0.1104860007762909,
0.75
],
[
0.8895140290260315,
0.33364900946617126,
0.75
],
[
0.33364900946617126,
0.8895140290260315,
0.75
],
[
0.5558649897575378,
0.6663510203361511,
0.75
],
[
0.33364900946617126,
0.44413501024246216,
0.25
],
[
0.1104860007762909,
0.44413501024246216,
0.75
],
[
0.8895140290260315,
0.5558649897575378,
0.25
],
[
0.6663510203361511,
0.1104860007762909,
0.25
],
[
0.44413501024246216,
0.33364900946617126,
0.25
],
[
0.3327929973602295,
0.2210250049829483,
0.75
],
[
0.11176799982786179,
0.3327929973602295,
0.25
],
[
0.2210250049829483,
0.8882319927215576,
0.25
],
[
0.7789750099182129,
0.11176799982786179,
0.75
],
[
0.8882319927215576,
0.6672070026397705,
0.75
],
[
0.6672070026397705,
0.8882319927215576,
0.75
],
[
0.2210250049829483,
0.3327929973602295,
0.75
],
[
0.6672070026397705,
0.7789750099182129,
0.25
],
[
0.11176799982786179,
0.7789750099182129,
0.75
],
[
0.8882319927215576,
0.2210250049829483,
0.25
],
[
0.3327929973602295,
0.11176799982786179,
0.25
],
[
0.7789750099182129,
0.6672070026397705,
0.25
],
[
0,
0.6680499911308289,
0.5008950233459473
],
[
0.33195000886917114,
0,
0.0008950000046752393
],
[
0.6680499911308289,
0.6680499911308289,
0.0008950000046752393
],
[
0.33195000886917114,
0.33195000886917114,
0.5008950233459473
],
[
0.6680499911308289,
0,
0.5008950233459473
],
[
0,
0.6680499911308289,
0.9991049766540527
],
[
0.6680499911308289,
0,
0.9991049766540527
],
[
0,
0.33195000886917114,
0.0008950000046752393
],
[
0.33195000886917114,
0.33195000886917114,
0.9991049766540527
],
[
0.6680499911308289,
0.6680499911308289,
0.4991050064563751
],
[
0,
0.33195000886917114,
0.4991050064563751
],
[
0.33195000886917114,
0,
0.4991050064563751
]
] |
{
"a": 15.234086036682129,
"b": 15.234086036682129,
"c": 9.621609687805176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Mg13Au41
|
hard_negative
| false
| null | 0
| 0
| -0.386103
| true
|
[
"metallic"
] | null |
mp-30623
|
[
"Sn",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0,
0.7610610723495483,
0.75
],
[
0,
0.23893892765045166,
0.25
],
[
0.7610610723495483,
0.7610610723495483,
0.25
],
[
0.7610610723495483,
0,
0.75
],
[
0.23893892765045166,
0.23893892765045166,
0.75
],
[
0.23893892765045166,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.39391908049583435,
0,
0.75
],
[
0.39391908049583435,
0.39391908049583435,
0.25
],
[
0,
0.6060808897018433,
0.25
],
[
0,
0.39391908049583435,
0.75
],
[
0.6060808897018433,
0.6060808897018433,
0.75
],
[
0.6060808897018433,
0,
0.25
]
] |
{
"a": 8.927655220031738,
"b": 8.927655220031738,
"c": 6.560400009155273,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Dy5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.712905
| true
|
[
"metallic"
] | null |
mp-30668
|
[
"Ga",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.753055989742279,
0.75
],
[
0.24694399535655975,
0,
0.25
],
[
0.753055989742279,
0.753055989742279,
0.25
],
[
0.24694399535655975,
0.24694399535655975,
0.75
],
[
0.753055989742279,
0,
0.75
],
[
0,
0.24694399535655975,
0.25
],
[
0,
0.3943159878253937,
0.75
],
[
0.6056839823722839,
0,
0.25
],
[
0.3943159878253937,
0.3943159878253937,
0.25
],
[
0.6056839823722839,
0.6056839823722839,
0.75
],
[
0.3943159878253937,
0,
0.75
],
[
0,
0.6056839823722839,
0.25
]
] |
{
"a": 7.740545749664307,
"b": 7.740545749664307,
"c": 5.283512115478516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ta5Ga3
|
hard_negative
| false
| null | 0
| 0.094821
| -0.238809
| true
|
[
"metallic"
] | null |
mp-30674
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.7618951797485352,
0,
0.75
],
[
0.7618951797485352,
0.7618951797485352,
0.25
],
[
0,
0.23810483515262604,
0.25
],
[
0,
0.7618951797485352,
0.75
],
[
0.23810483515262604,
0.23810483515262604,
0.75
],
[
0.23810483515262604,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3944455683231354,
0,
0.75
],
[
0.3944455683231354,
0.3944455683231354,
0.25
],
[
0,
0.6055544018745422,
0.25
],
[
0,
0.3944455683231354,
0.75
],
[
0.6055544018745422,
0.6055544018745422,
0.75
],
[
0.6055544018745422,
0,
0.25
]
] |
{
"a": 7.5767974853515625,
"b": 7.5767974853515625,
"c": 5.301514625549316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5Ga3
|
hard_negative
| false
| null | 0
| 0.017192
| -0.408466
| true
|
[
"metallic"
] | null |
mp-30675
|
[
"Ti",
"Ga"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31,
31,
31
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2804490625858307,
0,
0.25
],
[
0.2804490625858307,
0.2804490625858307,
0.75
],
[
0,
0.7195509076118469,
0.75
],
[
0,
0.2804490625858307,
0.25
],
[
0.7195509076118469,
0.7195509076118469,
0.25
],
[
0.7195509076118469,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6196879744529724,
0,
0.25
],
[
0.6196879744529724,
0.6196879744529724,
0.75
],
[
0,
0.3803119957447052,
0.75
],
[
0,
0.6196879744529724,
0.25
],
[
0.3803119957447052,
0.3803119957447052,
0.25
],
[
0.3803119957447052,
0,
0.75
]
] |
{
"a": 7.834084510803223,
"b": 7.834084510803223,
"c": 5.4198994636535645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5Ga4
|
hard_negative
| false
| null | 0
| 0.011489
| -0.439712
| true
|
[
"metallic"
] | null |
mp-30730
|
[
"Ho",
"Pb"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2375066727399826,
0,
0.25
],
[
0.2375066727399826,
0.2375066727399826,
0.75
],
[
0,
0.7624933123588562,
0.75
],
[
0,
0.2375066727399826,
0.25
],
[
0.7624933123588562,
0.7624933123588562,
0.25
],
[
0.7624933123588562,
0,
0.75
],
[
0.6063946485519409,
0,
0.25
],
[
0.6063946485519409,
0.6063946485519409,
0.75
],
[
0,
0.3936053514480591,
0.75
],
[
0,
0.6063946485519409,
0.25
],
[
0.3936053514480591,
0.3936053514480591,
0.25
],
[
0.3936053514480591,
0,
0.75
]
] |
{
"a": 8.956604957580566,
"b": 8.956604957580566,
"c": 6.58411169052124,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ho5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.516901
| true
|
[
"metallic"
] | null |
mp-30734
|
[
"Rh",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
45,
45,
45,
45,
45,
45
] | 16
| 2
|
[
[
0,
0.7461752891540527,
0.75
],
[
0,
0.25382474064826965,
0.25
],
[
0.7461752891540527,
0.7461752891540527,
0.25
],
[
0.7461752891540527,
0,
0.75
],
[
0.25382474064826965,
0.25382474064826965,
0.75
],
[
0.25382474064826965,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3955872654914856,
0,
0.75
],
[
0.3955872654914856,
0.3955872654914856,
0.25
],
[
0,
0.6044127345085144,
0.25
],
[
0,
0.3955872654914856,
0.75
],
[
0.6044127345085144,
0.6044127345085144,
0.75
],
[
0.6044127345085144,
0,
0.25
]
] |
{
"a": 8.1793794631958,
"b": 8.1793794631958,
"c": 6.244415760040283,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ho5Rh3
|
hard_negative
| false
| null | 0
| 0.011706
| -0.726801
| true
|
[
"metallic"
] | null |
mp-30735
|
[
"Sn",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0,
0.7615832090377808,
0.75
],
[
0,
0.23841682076454163,
0.25
],
[
0.7615832090377808,
0.7615832090377808,
0.25
],
[
0.7615832090377808,
0,
0.75
],
[
0.23841682076454163,
0.23841682076454163,
0.75
],
[
0.23841682076454163,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.39438849687576294,
0,
0.75
],
[
0.39438849687576294,
0.39438849687576294,
0.25
],
[
0,
0.6056115031242371,
0.25
],
[
0,
0.39438849687576294,
0.75
],
[
0.6056115031242371,
0.6056115031242371,
0.75
],
[
0.6056115031242371,
0,
0.25
]
] |
{
"a": 8.877579689025879,
"b": 8.877579689025879,
"c": 6.5200514793396,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ho5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.705871
| true
|
[
"metallic"
] | null |
mp-30873
|
[
"Sn",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25479742884635925,
0,
0.25
],
[
0.25479742884635925,
0.25479742884635925,
0.75
],
[
0,
0.7452025413513184,
0.75
],
[
0,
0.25479742884635925,
0.25
],
[
0.7452025413513184,
0.7452025413513184,
0.25
],
[
0.7452025413513184,
0,
0.75
],
[
0.6141185164451599,
0,
0.25
],
[
0.6141185164451599,
0.6141185164451599,
0.75
],
[
0,
0.3858814835548401,
0.75
],
[
0,
0.6141185164451599,
0.25
],
[
0.3858814835548401,
0.3858814835548401,
0.25
],
[
0.3858814835548401,
0,
0.75
]
] |
{
"a": 9.455001831054688,
"b": 9.455001831054688,
"c": 6.484798908233643,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Th5Sn3
|
hard_negative
| false
| null | 0
| 0.004403
| -0.567209
| true
|
[
"metallic"
] | null |
mp-30874
|
[
"Sn",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
50,
50,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.278666228055954,
0,
0.25
],
[
0.278666228055954,
0.278666228055954,
0.75
],
[
0,
0.7213337421417236,
0.75
],
[
0,
0.278666228055954,
0.25
],
[
0.7213337421417236,
0.7213337421417236,
0.25
],
[
0.7213337421417236,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6186113357543945,
0,
0.25
],
[
0.6186113357543945,
0.6186113357543945,
0.75
],
[
0,
0.38138866424560547,
0.75
],
[
0,
0.6186113357543945,
0.25
],
[
0.38138866424560547,
0.38138866424560547,
0.25
],
[
0.38138866424560547,
0,
0.75
]
] |
{
"a": 9.726932525634766,
"b": 9.726932525634766,
"c": 6.571468353271484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Th5Sn4
|
hard_negative
| false
| null | 0
| 0
| -0.668049
| true
|
[
"metallic"
] | null |
mp-30879
|
[
"Tb",
"Tl"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
81,
81,
81,
81,
81,
81
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.23666724562644958,
0,
0.25
],
[
0.23666724562644958,
0.23666724562644958,
0.75
],
[
0,
0.763332724571228,
0.75
],
[
0,
0.23666724562644958,
0.25
],
[
0.763332724571228,
0.763332724571228,
0.25
],
[
0.763332724571228,
0,
0.75
],
[
0.5974796414375305,
0,
0.25
],
[
0.5974796414375305,
0.5974796414375305,
0.75
],
[
0,
0.40252038836479187,
0.75
],
[
0,
0.5974796414375305,
0.25
],
[
0.40252038836479187,
0.40252038836479187,
0.25
],
[
0.40252038836479187,
0,
0.75
]
] |
{
"a": 9.00206470489502,
"b": 9.00206470489502,
"c": 6.6927690505981445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tb5Tl3
|
hard_negative
| false
| null | 0
| 0.008732
| -0.294784
| true
|
[
"metallic"
] | null |
mp-31167
|
[
"Si",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0.7576939463615417,
0.75
],
[
0,
0.24230605363845825,
0.25
],
[
0.7576939463615417,
0.7576939463615417,
0.25
],
[
0.7576939463615417,
0,
0.75
],
[
0.24230605363845825,
0.24230605363845825,
0.75
],
[
0.24230605363845825,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3941732943058014,
0,
0.75
],
[
0.3941732943058014,
0.3941732943058014,
0.25
],
[
0,
0.6058266758918762,
0.25
],
[
0,
0.3941732943058014,
0.75
],
[
0.6058266758918762,
0.6058266758918762,
0.75
],
[
0.6058266758918762,
0,
0.25
]
] |
{
"a": 8.322059631347656,
"b": 8.322059631347656,
"c": 6.273682594299316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.778229
| true
|
[
"metallic"
] | null |
mp-31385
|
[
"Sn",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0,
0.7618442177772522,
0.75
],
[
0,
0.238155797123909,
0.25
],
[
0.7618442177772522,
0.7618442177772522,
0.25
],
[
0.7618442177772522,
0,
0.75
],
[
0.238155797123909,
0.238155797123909,
0.75
],
[
0.238155797123909,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.39458024501800537,
0,
0.75
],
[
0.39458024501800537,
0.39458024501800537,
0.25
],
[
0,
0.6054197549819946,
0.25
],
[
0,
0.39458024501800537,
0.75
],
[
0.6054197549819946,
0.6054197549819946,
0.75
],
[
0.6054197549819946,
0,
0.25
]
] |
{
"a": 8.834429740905762,
"b": 8.834429740905762,
"c": 6.472687721252441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.708584
| true
|
[
"metallic"
] | null |
mp-449
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.7614380121231079,
0.7614380121231079,
0.25
],
[
0.23856200277805328,
0.23856200277805328,
0.75
],
[
0.7614380121231079,
0,
0.75
],
[
0,
0.23856200277805328,
0.25
],
[
0.23856200277805328,
0,
0.25
],
[
0,
0.7614380121231079,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.6045989990234375,
0.25
],
[
0.3954010009765625,
0,
0.75
],
[
0.6045989990234375,
0.6045989990234375,
0.75
],
[
0.3954010009765625,
0.3954010009765625,
0.25
],
[
0.6045989990234375,
0,
0.25
],
[
0,
0.3954010009765625,
0.75
]
] |
{
"a": 6.698400020599365,
"b": 6.698400020599365,
"c": 4.686310768127441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Fe5Si3
|
hard_negative
| false
| null | 0
| 0.033979
| -0.356045
| true
|
[
"metallic"
] | null |
mp-505302
|
[
"Ge",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
32,
32,
32,
32,
32,
32,
32,
32
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7072200179100037,
0.75
],
[
0.2927800118923187,
0,
0.25
],
[
0.7072200179100037,
0.7072200179100037,
0.25
],
[
0.2927800118923187,
0.2927800118923187,
0.75
],
[
0.7072200179100037,
0,
0.75
],
[
0,
0.2927800118923187,
0.25
],
[
0,
0.36996299028396606,
0.75
],
[
0.6300370097160339,
0,
0.25
],
[
0.36996299028396606,
0.36996299028396606,
0.25
],
[
0.6300370097160339,
0.6300370097160339,
0.75
],
[
0.36996299028396606,
0,
0.75
],
[
0,
0.6300370097160339,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 8.580893516540527,
"b": 8.580893516540527,
"c": 5.818643093109131,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
U5Ge4
|
hard_negative
| false
| null | 0
| 0.038994
| -0.246695
| true
|
[
"metallic"
] | null |
mp-505692
|
[
"Ge",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
32,
32,
32,
32,
32,
32,
32,
32
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7001469731330872,
0.75
],
[
0.29985299706459045,
0,
0.25
],
[
0.7001469731330872,
0.7001469731330872,
0.25
],
[
0.29985299706459045,
0.29985299706459045,
0.75
],
[
0.7001469731330872,
0,
0.75
],
[
0,
0.29985299706459045,
0.25
],
[
0,
0.3659380078315735,
0.75
],
[
0.6340619921684265,
0,
0.25
],
[
0.3659380078315735,
0.3659380078315735,
0.25
],
[
0.6340619921684265,
0.6340619921684265,
0.75
],
[
0.3659380078315735,
0,
0.75
],
[
0,
0.6340619921684265,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 8.429581642150879,
"b": 8.429581642150879,
"c": 5.6874098777771,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Np5Ge4
|
hard_negative
| false
| null | 0
| 0.339837
| 0.186799
| true
|
[
"metallic"
] | null |
mp-510209
|
[
"Sc",
"Pb"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.23604163527488708,
0,
0.25
],
[
0.23604163527488708,
0.23604163527488708,
0.75
],
[
0,
0.7639583945274353,
0.75
],
[
0,
0.23604163527488708,
0.25
],
[
0.7639583945274353,
0.7639583945274353,
0.25
],
[
0.7639583945274353,
0,
0.75
],
[
0.6072274446487427,
0,
0.25
],
[
0.6072274446487427,
0.6072274446487427,
0.75
],
[
0,
0.3927725553512573,
0.75
],
[
0,
0.6072274446487427,
0.25
],
[
0.3927725553512573,
0.3927725553512573,
0.25
],
[
0.3927725553512573,
0,
0.75
]
] |
{
"a": 8.521622657775879,
"b": 8.521622657775879,
"c": 6.192639350891113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sc5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.585987
| true
|
[
"metallic"
] | null |
mp-510262
|
[
"O",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
8,
8
] | 8
| 2
|
[
[
0,
0.24514535069465637,
0.25
],
[
0.754854679107666,
0,
0.75
],
[
0.24514535069465637,
0.24514535069465637,
0.75
],
[
0.754854679107666,
0.754854679107666,
0.25
],
[
0,
0.754854679107666,
0.75
],
[
0.24514535069465637,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 8.906708717346191,
"b": 8.906708717346191,
"c": 7.438191890716553,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Cs3O
|
hard_negative
| false
| null | 0
| 0
| -0.918747
| true
|
[
"oxide",
"metallic"
] | null |
mp-510493
|
[
"Ge",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.733892023563385,
0.75
],
[
0.2661080062389374,
0,
0.25
],
[
0.733892023563385,
0.733892023563385,
0.25
],
[
0.2661080062389374,
0.2661080062389374,
0.75
],
[
0.733892023563385,
0,
0.75
],
[
0,
0.2661080062389374,
0.25
],
[
0,
0.37950199842453003,
0.75
],
[
0.62049800157547,
0,
0.25
],
[
0.37950199842453003,
0.37950199842453003,
0.25
],
[
0.62049800157547,
0.62049800157547,
0.75
],
[
0.37950199842453003,
0,
0.75
],
[
0,
0.62049800157547,
0.25
]
] |
{
"a": 8.903214454650879,
"b": 8.903214454650879,
"c": 6.217103958129883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ce5Ge3
|
hard_negative
| false
| null | 0
| 0.011942
| -0.596006
| true
|
[
"metallic"
] | null |
mp-510503
|
[
"Sn",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24113589525222778,
0,
0.25
],
[
0.24113589525222778,
0.24113589525222778,
0.75
],
[
0,
0.7588641047477722,
0.75
],
[
0,
0.24113589525222778,
0.25
],
[
0.7588641047477722,
0.7588641047477722,
0.25
],
[
0.7588641047477722,
0,
0.75
],
[
0.6060323715209961,
0,
0.25
],
[
0.6060323715209961,
0.6060323715209961,
0.75
],
[
0,
0.3939676284790039,
0.75
],
[
0,
0.6060323715209961,
0.25
],
[
0.3939676284790039,
0.3939676284790039,
0.25
],
[
0.3939676284790039,
0,
0.75
]
] |
{
"a": 9.288726806640625,
"b": 9.288726806640625,
"c": 6.880001544952393,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Nd5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.689019
| true
|
[
"metallic"
] | null |
mp-510521
|
[
"Ga",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2547001838684082,
0,
0.25
],
[
0.2547001838684082,
0.2547001838684082,
0.75
],
[
0,
0.7452998161315918,
0.75
],
[
0,
0.2547001838684082,
0.25
],
[
0.7452998161315918,
0.7452998161315918,
0.25
],
[
0.7452998161315918,
0,
0.75
],
[
0.6072449684143066,
0,
0.25
],
[
0.6072449684143066,
0.6072449684143066,
0.75
],
[
0,
0.39275500178337097,
0.75
],
[
0,
0.6072449684143066,
0.25
],
[
0.39275500178337097,
0.39275500178337097,
0.25
],
[
0.39275500178337097,
0,
0.75
]
] |
{
"a": 8.625720977783203,
"b": 8.625720977783203,
"c": 6.59151029586792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Y5Ga3
|
hard_negative
| false
| null | 0
| 0.034271
| -0.479653
| true
|
[
"metallic"
] | null |
mp-510522
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24931587278842926,
0,
0.25
],
[
0.24931587278842926,
0.24931587278842926,
0.75
],
[
0,
0.7506841421127319,
0.75
],
[
0,
0.24931587278842926,
0.25
],
[
0.7506841421127319,
0.7506841421127319,
0.25
],
[
0.7506841421127319,
0,
0.75
],
[
0.609154999256134,
0,
0.25
],
[
0.609154999256134,
0.609154999256134,
0.75
],
[
0,
0.39084503054618835,
0.75
],
[
0,
0.609154999256134,
0.25
],
[
0.39084503054618835,
0.39084503054618835,
0.25
],
[
0.39084503054618835,
0,
0.75
]
] |
{
"a": 8.52362060546875,
"b": 8.52362060546875,
"c": 5.797659397125244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.640402
| true
|
[
"metallic"
] | null |
mp-510691
|
[
"Sn",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2816053032875061,
0,
0.25
],
[
0.2816053032875061,
0.2816053032875061,
0.75
],
[
0,
0.7183946967124939,
0.75
],
[
0,
0.2816053032875061,
0.25
],
[
0.7183946967124939,
0.7183946967124939,
0.25
],
[
0.7183946967124939,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6126365661621094,
0,
0.25
],
[
0.6126365661621094,
0.6126365661621094,
0.75
],
[
0,
0.387363463640213,
0.75
],
[
0,
0.6126365661621094,
0.25
],
[
0.387363463640213,
0.387363463640213,
0.25
],
[
0.387363463640213,
0,
0.75
]
] |
{
"a": 8.725362777709961,
"b": 8.725362777709961,
"c": 5.86916971206665,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Hf5Sn4
|
hard_negative
| false
| null | 0
| 0
| -0.43733
| true
|
[
"metallic"
] | null |
mp-543001
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.27983358502388,
0,
0.25
],
[
0.27983358502388,
0.27983358502388,
0.75
],
[
0,
0.7201664447784424,
0.75
],
[
0,
0.27983358502388,
0.25
],
[
0.7201664447784424,
0.7201664447784424,
0.25
],
[
0.7201664447784424,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6129009127616882,
0,
0.25
],
[
0.6129009127616882,
0.6129009127616882,
0.75
],
[
0,
0.3870990574359894,
0.75
],
[
0,
0.6129009127616882,
0.25
],
[
0.3870990574359894,
0.3870990574359894,
0.25
],
[
0.3870990574359894,
0,
0.75
]
] |
{
"a": 8.82772159576416,
"b": 8.82772159576416,
"c": 5.955146789550781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Sn4
|
hard_negative
| false
| null | 0
| 0
| -0.657004
| true
|
[
"metallic"
] | null |
mp-554032
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
8,
8
] | 8
| 2
|
[
[
0,
0.6702929735183716,
0.75
],
[
0,
0.32970699667930603,
0.25
],
[
0.6702929735183716,
0,
0.75
],
[
0.6702929735183716,
0.6702929735183716,
0.25
],
[
0.32970699667930603,
0.32970699667930603,
0.75
],
[
0.32970699667930603,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.126845836639404,
"b": 5.126845836639404,
"c": 4.911188125610352,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti3O
|
hard_negative
| false
| null | 0
| 0.108002
| -1.461911
| true
|
[
"oxide",
"metallic"
] | null |
mp-557211
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 72
| 2
|
[
[
0.3305467367172241,
0.8693990707397461,
0.07361719012260437
],
[
0.538852334022522,
0.8693990707397461,
0.926382839679718
],
[
0.1306009143590927,
0.46114763617515564,
0.42638280987739563
],
[
0.8693990707397461,
0.538852334022522,
0.926382839679718
],
[
0.46114763617515564,
0.1306009143590927,
0.07361719012260437
],
[
0.46114763617515564,
0.3305467367172241,
0.573617160320282
],
[
0.1306009143590927,
0.6694532632827759,
0.926382839679718
],
[
0.46114763617515564,
0.3305467367172241,
0.926382839679718
],
[
0.6694532632827759,
0.1306009143590927,
0.573617160320282
],
[
0.46114763617515564,
0.1306009143590927,
0.42638280987739563
],
[
0.3305467367172241,
0.46114763617515564,
0.573617160320282
],
[
0.8693990707397461,
0.3305467367172241,
0.42638280987739563
],
[
0.538852334022522,
0.6694532632827759,
0.42638280987739563
],
[
0.3305467367172241,
0.46114763617515564,
0.926382839679718
],
[
0.3305467367172241,
0.8693990707397461,
0.42638280987739563
],
[
0.6694532632827759,
0.1306009143590927,
0.926382839679718
],
[
0.538852334022522,
0.6694532632827759,
0.07361719012260437
],
[
0.1306009143590927,
0.6694532632827759,
0.573617160320282
],
[
0.1306009143590927,
0.46114763617515564,
0.07361719012260437
],
[
0.8693990707397461,
0.3305467367172241,
0.07361719012260437
],
[
0.6694532632827759,
0.538852334022522,
0.42638280987739563
],
[
0.8693990707397461,
0.538852334022522,
0.573617160320282
],
[
0.538852334022522,
0.8693990707397461,
0.573617160320282
],
[
0.6694532632827759,
0.538852334022522,
0.07361719012260437
],
[
0.5839324593544006,
0.7919661998748779,
0.5
],
[
0.41606754064559937,
0.20803377032279968,
0
],
[
0.7919661998748779,
0.20803377032279968,
0
],
[
0.6307476162910461,
0.6307476162910461,
0.042128708213567734
],
[
0.20803377032279968,
0.7919661998748779,
0
],
[
0.1540207862854004,
0.6755529642105103,
0.75
],
[
0.20803377032279968,
0.41606754064559937,
0
],
[
0.8459792137145996,
0.5215321779251099,
0.75
],
[
0.20803377032279968,
0.7919661998748779,
0.5
],
[
0.7919661998748779,
0.5839324593544006,
0
],
[
0.41911354660987854,
0.8382270932197571,
0
],
[
0.47846782207489014,
0.1540207862854004,
0.25
],
[
0,
0.36925238370895386,
0.042128708213567734
],
[
0.6307476162910461,
0,
0.9578713178634644
],
[
0.6755529642105103,
0.1540207862854004,
0.75
],
[
0.41911354660987854,
0.5808864235877991,
0.5
],
[
0.5215321779251099,
0.8459792137145996,
0.75
],
[
0.5839324593544006,
0.7919661998748779,
0
],
[
0.8459792137145996,
0.32444703578948975,
0.25
],
[
0.5808864235877991,
0.41911354660987854,
0.5
],
[
0.41606754064559937,
0.20803377032279968,
0.5
],
[
0.8382270932197571,
0.41911354660987854,
0.5
],
[
0.20803377032279968,
0.41606754064559937,
0.5
],
[
0,
0.6307476162910461,
0.5421286821365356
],
[
0,
0.6307476162910461,
0.9578713178634644
],
[
0.6307476162910461,
0,
0.5421286821365356
],
[
0,
0.36925238370895386,
0.45787128806114197
],
[
0.41911354660987854,
0.8382270932197571,
0.5
],
[
0.36925238370895386,
0,
0.042128708213567734
],
[
0.32444703578948975,
0.8459792137145996,
0.25
],
[
0.6755529642105103,
0.5215321779251099,
0.25
],
[
0.47846782207489014,
0.32444703578948975,
0.75
],
[
0.5808864235877991,
0.41911354660987854,
0
],
[
0.1540207862854004,
0.47846782207489014,
0.25
],
[
0.36925238370895386,
0.36925238370895386,
0.5421286821365356
],
[
0.8382270932197571,
0.41911354660987854,
0
],
[
0.5215321779251099,
0.6755529642105103,
0.25
],
[
0.36925238370895386,
0.36925238370895386,
0.9578713178634644
],
[
0.6307476162910461,
0.6307476162910461,
0.45787128806114197
],
[
0.5808864235877991,
0.16177287697792053,
0
],
[
0.16177287697792053,
0.5808864235877991,
0
],
[
0.41911354660987854,
0.5808864235877991,
0
],
[
0.36925238370895386,
0,
0.45787128806114197
],
[
0.7919661998748779,
0.20803377032279968,
0.5
],
[
0.7919661998748779,
0.5839324593544006,
0.5
],
[
0.32444703578948975,
0.47846782207489014,
0.75
],
[
0.5808864235877991,
0.16177287697792053,
0.5
],
[
0.16177287697792053,
0.5808864235877991,
0.5
]
] |
{
"a": 13.666067123413086,
"b": 13.666067123413086,
"c": 8.964189529418945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
SiO2
|
general_inorganic
| false
| null | 5.5612
| 0.018908
| -3.253924
| false
|
[
"oxide",
"silicate"
] | null |
mp-567412
|
[
"Y",
"Sn"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
50,
50,
50,
50,
50,
50
] | 16
| 2
|
[
[
0.760176956653595,
0.760176956653595,
0.25
],
[
0,
0.23982302844524384,
0.25
],
[
0.760176956653595,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.23982302844524384,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.760176956653595,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.23982302844524384,
0.23982302844524384,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6056464314460754,
0.6056464314460754,
0.75
],
[
0.39435356855392456,
0,
0.75
],
[
0.6056464314460754,
0,
0.25
],
[
0,
0.39435356855392456,
0.75
],
[
0.39435356855392456,
0.39435356855392456,
0.25
],
[
0,
0.6056464314460754,
0.25
]
] |
{
"a": 8.955340385437012,
"b": 8.955340385437012,
"c": 6.598700046539307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Y5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.743418
| true
|
[
"metallic"
] | null |
mp-567871
|
[
"Si",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.7491899728775024,
0,
0.75
],
[
0.25080999732017517,
0.25080999732017517,
0.75
],
[
0,
0.25080999732017517,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.7491899728775024,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7491899728775024,
0.7491899728775024,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.25080999732017517,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6074309945106506,
0,
0.25
],
[
0,
0.6074309945106506,
0.25
],
[
0,
0.39256900548934937,
0.75
],
[
0.39256900548934937,
0.39256900548934937,
0.25
],
[
0.39256900548934937,
0,
0.75
],
[
0.6074309945106506,
0.6074309945106506,
0.75
]
] |
{
"a": 7.583338260650635,
"b": 7.583338260650635,
"c": 5.306424140930176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Nb5Si3
|
hard_negative
| false
| null | 0
| 0.099937
| -0.623278
| true
|
[
"metallic"
] | null |
mp-568002
|
[
"I",
"Hf"
] |
[
72,
72,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3134530186653137,
0,
0.25
],
[
0.6865469813346863,
0,
0.75
],
[
0,
0.3134530186653137,
0.25
],
[
0.3134530186653137,
0.3134530186653137,
0.75
],
[
0,
0.6865469813346863,
0.75
],
[
0.6865469813346863,
0.6865469813346863,
0.25
]
] |
{
"a": 7.627962112426758,
"b": 7.627962112426758,
"c": 6.469470977783203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
HfI3
|
hard_negative
| false
| null | 0
| 0
| -1.164491
| true
|
[
"halide",
"metallic"
] | null |
mp-568115
|
[
"Si",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.7452462911605835,
0.7452462911605835,
0.25
],
[
0,
0.2547536790370941,
0.25
],
[
0.7452462911605835,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2547536790370941,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.7452462911605835,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.2547536790370941,
0.2547536790370941,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6111963391304016,
0.6111963391304016,
0.75
],
[
0.388803631067276,
0,
0.75
],
[
0.6111963391304016,
0,
0.25
],
[
0,
0.388803631067276,
0.75
],
[
0.388803631067276,
0.388803631067276,
0.25
],
[
0,
0.6111963391304016,
0.25
]
] |
{
"a": 7.992919445037842,
"b": 7.992919445037842,
"c": 5.571571350097656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Si3
|
hard_negative
| false
| null | 0
| 0.023208
| -0.871925
| true
|
[
"metallic"
] | null |
mp-568151
|
[
"Ti",
"Ge"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0,
0.7491583228111267,
0.75
],
[
0.2508416473865509,
0.2508416473865509,
0.75
],
[
0,
0.2508416473865509,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7491583228111267,
0,
0.75
],
[
0.7491583228111267,
0.7491583228111267,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.2508416473865509,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6106854677200317,
0.6106854677200317,
0.75
],
[
0.38931456208229065,
0,
0.75
],
[
0,
0.6106854677200317,
0.25
],
[
0.6106854677200317,
0,
0.25
],
[
0,
0.38931456208229065,
0.75
],
[
0.38931456208229065,
0.38931456208229065,
0.25
]
] |
{
"a": 7.549588203430176,
"b": 7.549588203430176,
"c": 5.198915958404541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ti5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.741854
| true
|
[
"metallic"
] | null |
mp-569760
|
[
"Dy",
"Pb"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.23770712316036224,
0.23770712316036224,
0.75
],
[
0.23770712316036224,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7622928619384766,
0.75
],
[
0.7622928619384766,
0.7622928619384766,
0.25
],
[
0,
0.23770712316036224,
0.25
],
[
0.7622928619384766,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.3937638998031616,
0.75
],
[
0.3937638998031616,
0.3937638998031616,
0.25
],
[
0.6062361001968384,
0,
0.25
],
[
0.6062361001968384,
0.6062361001968384,
0.75
],
[
0.3937638998031616,
0,
0.75
],
[
0,
0.6062361001968384,
0.25
]
] |
{
"a": 8.998833656311035,
"b": 8.998833656311035,
"c": 6.628429412841797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Dy5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.528958
| true
|
[
"metallic"
] | null |
mp-569915
|
[
"Rh",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] | 16
| 2
|
[
[
0.2538100779056549,
0,
0.25
],
[
0,
0.7461898922920227,
0.75
],
[
0.7461898922920227,
0,
0.75
],
[
0,
0.2538100779056549,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7461898922920227,
0.7461898922920227,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.2538100779056549,
0.2538100779056549,
0.75
],
[
0.3964150547981262,
0.3964150547981262,
0.25
],
[
0.6035849452018738,
0,
0.25
],
[
0,
0.3964150547981262,
0.75
],
[
0.6035849452018738,
0.6035849452018738,
0.75
],
[
0.3964150547981262,
0,
0.75
],
[
0,
0.6035849452018738,
0.25
]
] |
{
"a": 8.147303581237793,
"b": 8.147303581237793,
"c": 6.199925899505615,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Er5Rh3
|
hard_negative
| false
| null | 0
| 0.009829
| -0.757713
| true
|
[
"metallic"
] | null |
mp-570196
|
[
"Zr",
"Sb"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51
] | 18
| 2
|
[
[
0.2804390490055084,
0.2804390490055084,
0.75
],
[
0.7195609211921692,
0.7195609211921692,
0.25
],
[
0.7195609211921692,
0,
0.75
],
[
0,
0.2804390490055084,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.7195609211921692,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.2804390490055084,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
],
[
0.6100078821182251,
0.6100078821182251,
0.75
],
[
0.3899921178817749,
0,
0.75
],
[
0,
0,
0
],
[
0.6100078821182251,
0,
0.25
],
[
0.3899921178817749,
0.3899921178817749,
0.25
],
[
0,
0.3899921178817749,
0.75
],
[
0,
0.6100078821182251,
0.25
]
] |
{
"a": 8.81457233428955,
"b": 8.81457233428955,
"c": 5.955088138580322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Sb4
|
hard_negative
| false
| null | 0
| 0.024566
| -0.769753
| true
|
[
"metallic"
] | null |
mp-570483
|
[
"Si",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
14,
14,
14,
14,
14,
14
] | 16
| 2
|
[
[
0.7540678381919861,
0,
0.75
],
[
0.24593216180801392,
0.24593216180801392,
0.75
],
[
0,
0.24593216180801392,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.7540678381919861,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.7540678381919861,
0.7540678381919861,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.24593216180801392,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6046447157859802,
0,
0.25
],
[
0,
0.6046447157859802,
0.25
],
[
0,
0.3953552544116974,
0.75
],
[
0.3953552544116974,
0.3953552544116974,
0.25
],
[
0.3953552544116974,
0,
0.75
],
[
0.6046447157859802,
0.6046447157859802,
0.75
]
] |
{
"a": 7.112080097198486,
"b": 7.112080097198486,
"c": 4.805351257324219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
V5Si3
|
hard_negative
| false
| null | 0
| 0.044889
| -0.565717
| true
|
[
"metallic"
] | null |
mp-570722
|
[
"Nb",
"I"
] |
[
41,
41,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6901105642318726,
0,
0.75
],
[
0,
0.30988943576812744,
0.25
],
[
0.30988943576812744,
0,
0.25
],
[
0,
0.6901105642318726,
0.75
],
[
0.6901105642318726,
0.6901105642318726,
0.25
],
[
0.30988943576812744,
0.30988943576812744,
0.75
]
] |
{
"a": 7.4089508056640625,
"b": 7.4089508056640625,
"c": 6.688920497894287,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
NbI3
|
hard_negative
| false
| null | 0
| 0.046282
| -0.7419
| true
|
[
"halide",
"metallic"
] | null |
mp-570774
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13
] | 18
| 2
|
[
[
0.2911216914653778,
0.2911216914653778,
0.75
],
[
0,
0.7088782787322998,
0.75
],
[
0,
0.2911216914653778,
0.25
],
[
0.7088782787322998,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.7088782787322998,
0.7088782787322998,
0.25
],
[
0.2911216914653778,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.6306180357933044,
0.25
],
[
0.36938196420669556,
0.36938196420669556,
0.25
],
[
0.6306180357933044,
0,
0.25
],
[
0,
0,
0
],
[
0.36938196420669556,
0,
0.75
],
[
0.6306180357933044,
0.6306180357933044,
0.75
],
[
0,
0,
0.5
],
[
0,
0.36938196420669556,
0.75
]
] |
{
"a": 8.439395904541016,
"b": 8.439395904541016,
"c": 5.791260719299316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Al4
|
hard_negative
| false
| null | 0
| 0.062641
| -0.462321
| true
|
[
"metallic"
] | null |
mp-570816
|
[
"Ga",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0.746633768081665,
0.746633768081665,
0.25
],
[
0,
0.25336623191833496,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.25336623191833496,
0.25336623191833496,
0.75
],
[
0.746633768081665,
0,
0.75
],
[
0.25336623191833496,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.746633768081665,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.3943125605583191,
0.75
],
[
0.6056874394416809,
0,
0.25
],
[
0.6056874394416809,
0.6056874394416809,
0.75
],
[
0.3943125605583191,
0,
0.75
],
[
0,
0.6056874394416809,
0.25
],
[
0.3943125605583191,
0.3943125605583191,
0.25
]
] |
{
"a": 8.521073341369629,
"b": 8.521073341369629,
"c": 6.510306358337402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ho5Ga3
|
hard_negative
| false
| null | 0
| 0.034929
| -0.463805
| true
|
[
"metallic"
] | null |
mp-571143
|
[
"Cl",
"Ti"
] |
[
22,
22,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6953384876251221,
0,
0.75
],
[
0,
0.30466151237487793,
0.25
],
[
0.30466151237487793,
0,
0.25
],
[
0,
0.6953384876251221,
0.75
],
[
0.6953384876251221,
0.6953384876251221,
0.25
],
[
0.30466151237487793,
0.30466151237487793,
0.75
]
] |
{
"a": 6.3809943199157715,
"b": 6.3809943199157715,
"c": 5.67047119140625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
TiCl3
|
hard_negative
| false
| null | 0
| 0.016052
| -1.791129
| true
|
[
"halide",
"metallic"
] | null |
mp-617291
|
[
"Mn",
"Ge"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.2414158284664154,
0.2414158284664154,
0.75
],
[
0,
0.7585841417312622,
0.75
],
[
0.7585841417312622,
0,
0.75
],
[
0.2414158284664154,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.7585841417312622,
0.7585841417312622,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.2414158284664154,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6055564284324646,
0,
0.25
],
[
0.6055564284324646,
0.6055564284324646,
0.75
],
[
0,
0.6055564284324646,
0.25
],
[
0,
0.3944435715675354,
0.75
],
[
0.3944435715675354,
0.3944435715675354,
0.25
],
[
0.3944435715675354,
0,
0.75
]
] |
{
"a": 7.199686527252197,
"b": 7.199686527252197,
"c": 4.997940540313721,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Mn5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.106724
| true
|
[
"metallic"
] | null |
mp-622345
|
[
"Ge",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
32,
32,
32,
32,
32,
32
] | 16
| 2
|
[
[
0.2337689995765686,
0.2337689995765686,
0.75
],
[
0,
0.7662310004234314,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7662310004234314,
0,
0.75
],
[
0.2337689995765686,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.2337689995765686,
0.25
],
[
0.7662310004234314,
0.7662310004234314,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.607155978679657,
0.25
],
[
0.39284399151802063,
0,
0.75
],
[
0.607155978679657,
0.607155978679657,
0.75
],
[
0,
0.39284399151802063,
0.75
],
[
0.607155978679657,
0,
0.25
],
[
0.39284399151802063,
0.39284399151802063,
0.25
]
] |
{
"a": 8.555230140686035,
"b": 8.555230140686035,
"c": 5.4652910232543945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
U5Ge3
|
hard_negative
| false
| null | 0
| 0.227562
| -0.023578
| true
|
[
"metallic"
] | null |
mp-669556
|
[
"Pt",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.2552579939365387,
0,
0.25
],
[
0,
0.2552579939365387,
0.25
],
[
0.2552579939365387,
0.2552579939365387,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.7447419762611389,
0.7447419762611389,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0.7447419762611389,
0.75
],
[
0.7447419762611389,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.39138099551200867,
0.39138099551200867,
0.25
],
[
0,
0.608618974685669,
0.25
],
[
0.608618974685669,
0.608618974685669,
0.75
],
[
0.608618974685669,
0,
0.25
],
[
0.39138099551200867,
0,
0.75
],
[
0,
0.39138099551200867,
0.75
]
] |
{
"a": 8.519978523254395,
"b": 8.519978523254395,
"c": 6.022311210632324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Pu5Pt3
|
hard_negative
| false
| null | 0
| 0.124291
| -0.288946
| true
|
[
"metallic"
] | null |
mp-681992
|
[
"Zr",
"Pb"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
0.7514073848724365,
0.7514073848724365,
0.25
],
[
0,
0.24859263002872467,
0.25
],
[
0.7514073848724365,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24859263002872467,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.7514073848724365,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.24859263002872467,
0.24859263002872467,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6099119782447815,
0.6099119782447815,
0.75
],
[
0.3900880217552185,
0,
0.75
],
[
0.6099119782447815,
0,
0.25
],
[
0,
0.3900880217552185,
0.75
],
[
0.3900880217552185,
0.3900880217552185,
0.25
],
[
0,
0.6099119782447815,
0.25
]
] |
{
"a": 8.622200012207031,
"b": 8.622200012207031,
"c": 5.874946594238281,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Zr5Pb3
|
hard_negative
| false
| null | 0
| 0
| -0.375258
| true
|
[
"metallic"
] | null |
mp-7234
|
[
"N",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 22
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6758387684822083,
0,
0.75
],
[
0.6758387684822083,
0.6758387684822083,
0.25
],
[
0,
0.32416123151779175,
0.25
],
[
0,
0.6758387684822083,
0.75
],
[
0.32416123151779175,
0.32416123151779175,
0.75
],
[
0.32416123151779175,
0,
0.25
],
[
0.3408650755882263,
0.3408650755882263,
0.37790653109550476
],
[
0.6591349244117737,
0,
0.37790653109550476
],
[
0,
0.6591349244117737,
0.37790653109550476
],
[
0,
0.3408650755882263,
0.8779065608978271
],
[
0.6591349244117737,
0,
0.12209346145391464
],
[
0.6591349244117737,
0.6591349244117737,
0.8779065608978271
],
[
0.3408650755882263,
0,
0.8779065608978271
],
[
0.6591349244117737,
0.6591349244117737,
0.6220934391021729
],
[
0,
0.3408650755882263,
0.6220934391021729
],
[
0,
0.6591349244117737,
0.12209346145391464
],
[
0.3408650755882263,
0,
0.6220934391021729
],
[
0.3408650755882263,
0.3408650755882263,
0.12209346145391464
]
] |
{
"a": 5.250406742095947,
"b": 5.250406742095947,
"c": 10.48676586151123,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Nb5N6
|
hard_negative
| false
| null | 0
| 0
| -1.178245
| true
|
[
"metallic"
] | null |
mp-865778
|
[
"Rh",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
45,
45,
45,
45,
45,
45
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.25650203227996826,
0,
0.25
],
[
0.7434979677200317,
0,
0.75
],
[
0,
0.25650203227996826,
0.25
],
[
0.7434979677200317,
0.7434979677200317,
0.25
],
[
0.25650203227996826,
0.25650203227996826,
0.75
],
[
0,
0.7434979677200317,
0.75
],
[
0.6064092516899109,
0,
0.25
],
[
0.3935907781124115,
0,
0.75
],
[
0,
0.6064092516899109,
0.25
],
[
0.3935907781124115,
0.3935907781124115,
0.25
],
[
0.6064092516899109,
0.6064092516899109,
0.75
],
[
0,
0.3935907781124115,
0.75
]
] |
{
"a": 8.071002006530762,
"b": 8.071002006530762,
"c": 6.088147163391113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Lu5Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.856294
| true
|
[
"metallic"
] | null |
mp-972463
|
[
"Sb",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.24689580500125885,
0,
0.25
],
[
0.7531042098999023,
0,
0.75
],
[
0,
0.24689580500125885,
0.25
],
[
0.7531042098999023,
0.7531042098999023,
0.25
],
[
0.24689580500125885,
0.24689580500125885,
0.75
],
[
0,
0.7531042098999023,
0.75
],
[
0.6117888689041138,
0,
0.25
],
[
0.3882111608982086,
0,
0.75
],
[
0,
0.6117888689041138,
0.25
],
[
0.3882111608982086,
0.3882111608982086,
0.25
],
[
0.6117888689041138,
0.6117888689041138,
0.75
],
[
0,
0.3882111608982086,
0.75
]
] |
{
"a": 8.821192741394043,
"b": 8.821192741394043,
"c": 6.206405162811279,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Tm5Sb3
|
hard_negative
| false
| null | 0
| 0.010171
| -0.991332
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.