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-601820
|
[
"Fe",
"Co"
] |
[
26,
26,
26,
27
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.0235795974731445,
"b": 4.0235795974731445,
"c": 2.827705144882202,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe3Co
|
hard_negative
| false
| null | 0
| 0
| -0.041614
| true
|
[
"metallic"
] | null |
mp-601848
|
[
"Fe",
"Co"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27
] | 16
| 2
|
[
[
0.2486112415790558,
0.2486112415790558,
0.24912157654762268
],
[
0.7513887882232666,
0.2486112415790558,
0.7508784532546997
],
[
0.2486112415790558,
0.7513887882232666,
0.24912157654762268
],
[
0.2486112415790558,
0.7513887882232666,
0.7508784532546997
],
[
0.5,
0.5,
0
],
[
0.7513887882232666,
0.2486112415790558,
0.24912157654762268
],
[
0.2486112415790558,
0.2486112415790558,
0.7508784532546997
],
[
0.7513887882232666,
0.7513887882232666,
0.24912157654762268
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.7513887882232666,
0.7513887882232666,
0.7508784532546997
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.683155059814453,
"b": 5.683155059814453,
"c": 5.6560211181640625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe11Co5
|
hard_negative
| false
| null | 0
| 0
| -0.049183
| true
|
[
"metallic"
] | null |
mp-623
|
[
"Pt",
"Hg"
] |
[
80,
78
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.023660898208618,
"b": 3.023660898208618,
"c": 3.9876599311828613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
HgPt
|
hard_negative
| false
| null | 0
| 0.115714
| 0.038799
| true
|
[
"metallic"
] | null |
mp-634965
|
[
"O",
"Nb"
] |
[
41,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.921705961227417,
"b": 2.921705961227417,
"c": 3.8867650032043457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NbO
|
hard_negative
| false
| null | 0
| 0.824006
| -1.463655
| true
|
[
"oxide",
"metallic"
] | null |
mp-635471
|
[
"Ce",
"Bi"
] |
[
58,
83
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.230053901672363,
"b": 4.230053901672363,
"c": 3.5250000953674316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CeBi
|
hard_negative
| false
| null | 0
| 0.151656
| -1.014358
| true
|
[
"metallic"
] | null |
mp-636095
|
[
"Zr",
"Cd"
] |
[
40,
40,
40,
48,
48
] | 5
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 5.606268882751465,
"b": 5.606268882751465,
"c": 5.23551607131958,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Zr3Cd2
|
hard_negative
| false
| null | 0
| 1.287598
| 1.149688
| true
|
[
"metallic"
] | null |
mp-640079
|
[
"Mn",
"Au"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
79,
79,
79
] | 12
| 2
|
[
[
0.5,
0.5,
0.6777269840240479
],
[
0.5,
0.5,
0.32227298617362976
],
[
0.5,
0,
0.16458000242710114
],
[
0,
0.5,
0.16458000242710114
],
[
0,
0,
0.3275989890098572
],
[
0.5,
0,
0.8354200124740601
],
[
0,
0,
0.6724010109901428
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.8354200124740601
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.419229030609131,
"b": 4.419229030609131,
"c": 9.281292915344238,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Mn3Au
|
hard_negative
| false
| null | 0
| 0.342335
| 0.155351
| true
|
[
"metallic"
] | null |
mp-641526
|
[
"Fe",
"Co"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27
] | 16
| 2
|
[
[
0,
0.5,
0.5
],
[
0.2517072856426239,
0.7482927441596985,
0.7523001432418823
],
[
0.7482927441596985,
0.2517072856426239,
0.24769987165927887
],
[
0.7482927441596985,
0.2517072856426239,
0.7523001432418823
],
[
0.2517072856426239,
0.2517072856426239,
0.7523001432418823
],
[
0,
0,
0.5
],
[
0.2517072856426239,
0.7482927441596985,
0.24769987165927887
],
[
0.7482927441596985,
0.7482927441596985,
0.7523001432418823
],
[
0.7482927441596985,
0.7482927441596985,
0.24769987165927887
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.2517072856426239,
0.2517072856426239,
0.24769987165927887
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.692663669586182,
"b": 5.692663669586182,
"c": 5.691068649291992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe13Co3
|
hard_negative
| false
| null | 0
| 0.003743
| -0.027467
| true
|
[
"metallic"
] | null |
mp-672265
|
[
"Cu",
"Pd"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
46
] | 28
| 2
|
[
[
0,
0.5,
0.14294984936714172
],
[
0,
0,
0.9286776781082153
],
[
0.5,
0.5,
0.6431711912155151
],
[
0,
0,
0.7857376933097839
],
[
0,
0.5,
0.28561827540397644
],
[
0.5,
0,
0.7143816947937012
],
[
0,
0.5,
0.8570501208305359
],
[
0,
0,
0.07132232934236526
],
[
0,
0.5,
0.5715727806091309
],
[
0.5,
0,
0.14294984936714172
],
[
0.5,
0,
0.42842718958854675
],
[
0,
0.5,
0.7143816947937012
],
[
0.5,
0,
0.8570501208305359
],
[
0.5,
0,
0.5715727806091309
],
[
0.5,
0.5,
0.35682880878448486
],
[
0,
0.5,
0.42842718958854675
],
[
0,
0,
0.21426232159137726
],
[
0.5,
0,
0.28561827540397644
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.3568050265312195
],
[
0.5,
0.5,
0.9283896088600159
],
[
0,
0,
0.6431949734687805
],
[
0.5,
0.5,
0.7854975461959839
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.07161038368940353
],
[
0.5,
0.5,
0.2145024538040161
]
] |
{
"a": 3.6837990283966064,
"b": 3.6837990283966064,
"c": 25.523710250854492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Cu3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.099535
| true
|
[
"metallic"
] | null |
mp-758104
|
[
"Mn",
"Pd"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32
| 2
|
[
[
0.5,
0,
0.5
],
[
0.23970501124858856,
0.23970501124858856,
0
],
[
0.25339585542678833,
0.25339585542678833,
0.5
],
[
0.7602949738502502,
0.23970501124858856,
0
],
[
0.7466041445732117,
0.25339585542678833,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.23970501124858856,
0.7602949738502502,
0
],
[
0.25339585542678833,
0.7466041445732117,
0.5
],
[
0.7602949738502502,
0.7602949738502502,
0
],
[
0.7466041445732117,
0.7466041445732117,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.25291797518730164,
0,
0.2594148814678192
],
[
0.5,
0,
0
],
[
0.25291797518730164,
0,
0.7405850887298584
],
[
0.7470820546150208,
0,
0.2594148814678192
],
[
0.7470820546150208,
0,
0.7405850887298584
],
[
0,
0.25291797518730164,
0.2594148814678192
],
[
0,
0.25291797518730164,
0.7405850887298584
],
[
0.5,
0.2506808340549469,
0.24557220935821533
],
[
0.5,
0.2506808340549469,
0.7544277906417847
],
[
0,
0.5,
0
],
[
0.2506808340549469,
0.5,
0.24557220935821533
],
[
0.2506808340549469,
0.5,
0.7544277906417847
],
[
0.5,
0.5,
0.5
],
[
0.7493191957473755,
0.5,
0.24557220935821533
],
[
0.7493191957473755,
0.5,
0.7544277906417847
],
[
0,
0.7470820546150208,
0.2594148814678192
],
[
0,
0.7470820546150208,
0.7405850887298584
],
[
0.5,
0.7493191957473755,
0.24557220935821533
],
[
0.5,
0.7493191957473755,
0.7544277906417847
]
] |
{
"a": 8.027515411376953,
"b": 8.027515411376953,
"c": 7.432494163513184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Mn11Pd21
|
hard_negative
| false
| null | 0
| 0.023469
| -0.22531
| true
|
[
"metallic"
] | null |
mp-771
|
[
"Al",
"Mn"
] |
[
25,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.7137062549591064,
"b": 2.7137062549591064,
"c": 3.641998767852783,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnAl
|
hard_negative
| false
| null | 0
| 0
| -0.272286
| true
|
[
"metallic"
] | null |
mp-7754
|
[
"Si",
"Ru"
] |
[
14,
14,
44
] | 3
| 2
|
[
[
0.5,
0.5,
0.7205129861831665
],
[
0.5,
0.5,
0.2794870138168335
],
[
0,
0,
0
]
] |
{
"a": 2.8799870014190674,
"b": 2.8799870014190674,
"c": 5.279420852661133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Si2Ru
|
hard_negative
| false
| null | 0
| 0.127437
| -0.434303
| true
|
[
"metallic"
] | null |
mp-894
|
[
"Zn",
"Pt"
] |
[
30,
78
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.850862979888916,
"b": 2.850862979888916,
"c": 3.4945647716522217,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZnPt
|
hard_negative
| false
| null | 0
| 0
| -0.565284
| true
|
[
"metallic"
] | null |
mp-945
|
[
"Ni",
"Pt"
] |
[
28,
78
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.70993971824646,
"b": 2.70993971824646,
"c": 3.578320026397705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NiPt
|
hard_negative
| false
| null | 0
| 0
| -0.095116
| true
|
[
"metallic"
] | null |
mp-949
|
[
"Co",
"Pt"
] |
[
27,
78
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.6778554916381836,
"b": 2.6778554916381836,
"c": 3.725215196609497,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CoPt
|
hard_negative
| false
| null | 0
| 0
| -0.073158
| true
|
[
"metallic"
] | null |
mp-971631
|
[
"P",
"Ga"
] |
[
31,
15
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.5653269290924072,
"b": 2.5653269290924072,
"c": 5.250388145446777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
GaP
|
hard_negative
| false
| null | 0
| 0.57366
| 0.064744
| true
|
[
"metallic"
] | null |
mp-985281
|
[
"Cs",
"Ir"
] |
[
55,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1440985202789307,
"b": 3.1440985202789307,
"c": 5.6660075187683105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CsIr
|
hard_negative
| false
| null | 0
| 1.557296
| 1.557296
| true
|
[
"metallic"
] | null |
mp-985825
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
29
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0.22611550986766815
],
[
0.5,
0.5,
0.7738844752311707
],
[
0,
0,
0
]
] |
{
"a": 2.7784054279327393,
"b": 2.7784054279327393,
"c": 7.513403415679932,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Al3Cu
|
hard_negative
| false
| null | 0
| 0.056474
| -0.103018
| true
|
[
"metallic"
] | null |
mp-988939
|
[
"Al",
"As"
] |
[
13,
33
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.723963975906372,
"b": 2.723963975906372,
"c": 5.34836483001709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
AlAs
|
hard_negative
| false
| null | 0
| 0.625271
| -0.001772
| true
|
[
"metallic"
] | null |
mp-995196
|
[
"C",
"O"
] |
[
6,
8,
8,
8
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
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"c": 2.6300809383392334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CO3
|
hard_negative
| false
| null | 0
| 3.073854
| 1.747312
| true
|
[
"oxide",
"metallic"
] | null |
mp-998945
|
[
"Ti",
"Ni"
] |
[
22,
28
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.7358028888702393,
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"c": 3.5814099311828613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiNi
|
hard_negative
| false
| null | 0
| 0.066641
| -0.329214
| true
|
[
"metallic"
] | null |
mp-999542
|
[
"Mn",
"Fe"
] |
[
25,
26,
26,
26
] | 4
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0.7474227547645569
],
[
0,
0,
0.2525772452354431
],
[
0.5,
0.5,
0
]
] |
{
"a": 2.8316030502319336,
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"c": 5.7385478019714355,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnFe3
|
hard_negative
| false
| null | 0
| 0.051221
| 0.051221
| true
|
[
"metallic"
] | null |
mp-1078815
|
[
"Se",
"Nb"
] |
[
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 10
| 2
|
[
[
0,
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0.75
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[
0,
0,
0.25
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[
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0
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0.5
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0.662980854511261,
0
],
[
0.13426382839679718,
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0
]
] |
{
"a": 5.958730220794678,
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"c": 6.467153072357178,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 124
|
NbSe4
|
hard_negative
| false
| null | 0
| 0.046002
| -0.583899
| true
|
[
"metallic"
] | null |
mp-1179224
|
[
"O",
"Sr"
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[
38,
38,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0,
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0.25
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[
0,
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0.75
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0.5,
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[
0.34923601150512695,
0.10510099679231644,
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{
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"c": 8.98387336730957,
"alpha": 90,
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"gamma": 90
}
| 124
|
SrO10
|
hard_negative
| false
| null | 0
| 0.063021
| -0.5382
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182183
|
[
"O",
"Ca"
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[
20,
20,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
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0
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[
0.5,
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[
0.4010950028896332,
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] |
{
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"c": 10.365958213806152,
"alpha": 90,
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"gamma": 90
}
| 124
|
CaO10
|
hard_negative
| false
| null | 0
| 0.077521
| -0.524268
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182404
|
[
"O",
"Ba"
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[
56,
56,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
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[
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] |
{
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}
| 124
|
BaO10
|
general_inorganic
| false
| null | 0.1675
| 0.041192
| -0.560378
| false
|
[
"oxide"
] | null |
mp-20196
|
[
"Nb",
"Te"
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[
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
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| 2
|
[
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0
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[
0.676563560962677,
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{
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}
| 124
|
NbTe4
|
hard_negative
| false
| null | 0
| 0.015407
| -0.656861
| true
|
[
"metallic"
] | null |
mp-22817
|
[
"Te",
"Ta"
] |
[
73,
73,
52,
52,
52,
52,
52,
52,
52,
52
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| 2
|
[
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{
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}
| 124
|
TaTe4
|
hard_negative
| false
| null | 0
| 0.014077
| -0.585982
| true
|
[
"metallic"
] | null |
mp-600006
|
[
"O",
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[
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] | 60
| 2
|
[
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] |
{
"a": 8.498871803283691,
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"c": 13.97640609741211,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 124
|
SiO2
|
general_inorganic
| false
| null | 5.5235
| 0.034152
| -3.238679
| false
|
[
"oxide",
"silicate"
] | null |
mp-1103824
|
[
"Ga",
"Tm"
] |
[
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
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0.5,
0,
0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.16137565672397614
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[
0,
0,
0.8386243581771851
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0.8227864503860474,
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0.6772135496139526,
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0.32278645038604736,
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0.6772135496139526,
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0.6483895778656006
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0.17721356451511383,
0.6772135496139526,
0.6483895778656006
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[
0.8227864503860474,
0.32278645038604736,
0.6483895778656006
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[
0.32278645038604736,
0.17721356451511383,
0.6483895778656006
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] |
{
"a": 5.885030269622803,
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"c": 7.454610347747803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
TmGa6
|
hard_negative
| false
| null | 0
| 0
| -0.316901
| true
|
[
"metallic"
] | null |
mp-1103872
|
[
"Ga",
"Ho"
] |
[
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
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0,
0
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[
0,
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[
0.5,
0.5,
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0,
0.8392378091812134
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0.6843512654304504,
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0.18435128033161163,
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[
0.6843512654304504,
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0.18435128033161163,
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[
0.8156487345695496,
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0.6503821015357971
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[
0.31564873456954956,
0.18435128033161163,
0.6503821015357971
]
] |
{
"a": 5.903470516204834,
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"c": 7.495677947998047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
HoGa6
|
hard_negative
| false
| null | 0
| 0.028247
| -0.291427
| true
|
[
"metallic"
] | null |
mp-1103883
|
[
"Ga",
"Er"
] |
[
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0,
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0
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[
0.5,
0,
0
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[
0,
0,
0.16142767667770386
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0.16142767667770386
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[
0.5,
0.5,
0.8385723233222961
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[
0,
0,
0.8385723233222961
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[
0.3218079209327698,
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0.8218079209327698,
0.3218079209327698,
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0.17819207906723022,
0.6781920790672302,
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0.8218079209327698,
0.35156628489494324
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0.17819207906723022,
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[
0.6781920790672302,
0.17819207906723022,
0.6484337449073792
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[
0.3218079209327698,
0.8218079209327698,
0.6484337449073792
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[
0.8218079209327698,
0.6781920790672302,
0.6484337449073792
]
] |
{
"a": 5.891589164733887,
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"c": 7.467188358306885,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
ErGa6
|
hard_negative
| false
| null | 0
| 0
| -0.32653
| true
|
[
"metallic"
] | null |
mp-1104008
|
[
"Ga",
"Nd"
] |
[
60,
60,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
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0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.16009433567523956
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0.16009433567523956
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0,
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0.8399056792259216
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[
0.5,
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0.8399056792259216
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[
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0.7093192934989929,
0.3444368541240692
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0.2906807065010071,
0.7906807065010071,
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0.7093192934989929,
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0.20931929349899292,
0.7093192934989929,
0.6555631756782532
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[
0.7906807065010071,
0.2906807065010071,
0.6555631756782532
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[
0.2906807065010071,
0.20931929349899292,
0.6555631756782532
]
] |
{
"a": 6.00844144821167,
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"c": 7.616180896759033,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
NdGa6
|
hard_negative
| false
| null | 0
| 0
| -0.394371
| true
|
[
"metallic"
] | null |
mp-1104070
|
[
"Ga",
"Pr"
] |
[
59,
59,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
0,
0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.1605728715658188
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[
0,
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[
0,
0,
0.83942711353302
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[
0.5,
0.5,
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0.7901074886322021,
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0.3448374271392822
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[
0.29010751843452454,
0.7901074886322021,
0.3448374271392822
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0.7098925113677979,
0.20989249646663666,
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[
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0.7098925113677979,
0.7901074886322021,
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[
0.20989249646663666,
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[
0.7901074886322021,
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0.6551625728607178
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[
0.29010751843452454,
0.20989249646663666,
0.6551625728607178
]
] |
{
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"c": 7.644373893737793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
PrGa6
|
hard_negative
| false
| null | 0
| 0
| -0.394296
| true
|
[
"metallic"
] | null |
mp-1104451
|
[
"Ga",
"Sm"
] |
[
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
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0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.16000379621982574
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[
0,
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0.16000379621982574
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[
0,
0,
0.8399962186813354
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0.5,
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[
0.8012923002243042,
0.6987076997756958,
0.34647342562675476
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[
0.3012923300266266,
0.8012923002243042,
0.34647342562675476
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[
0.6987076997756958,
0.1987076848745346,
0.34647342562675476
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0.1987076848745346,
0.3012923300266266,
0.34647342562675476
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[
0.6987076997756958,
0.8012923002243042,
0.6535265445709229
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[
0.1987076848745346,
0.6987076997756958,
0.6535265445709229
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[
0.8012923002243042,
0.3012923300266266,
0.6535265445709229
],
[
0.3012923300266266,
0.1987076848745346,
0.6535265445709229
]
] |
{
"a": 5.960334300994873,
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"c": 7.580284118652344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
SmGa6
|
hard_negative
| false
| null | 0
| 0
| -0.383721
| true
|
[
"metallic"
] | null |
mp-1104458
|
[
"Ga",
"Tb"
] |
[
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
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0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.1609209030866623
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0,
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0.1609209030866623
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[
0,
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0.8390790820121765
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0.5,
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0.8142461180686951,
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0.34966322779655457
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[
0.31424611806869507,
0.8142461180686951,
0.34966322779655457
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[
0.6857538819313049,
0.18575388193130493,
0.34966322779655457
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[
0.18575388193130493,
0.31424611806869507,
0.34966322779655457
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[
0.6857538819313049,
0.8142461180686951,
0.6503368020057678
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[
0.18575388193130493,
0.6857538819313049,
0.6503368020057678
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[
0.8142461180686951,
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0.6503368020057678
],
[
0.31424611806869507,
0.18575388193130493,
0.6503368020057678
]
] |
{
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"c": 7.523024082183838,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
TbGa6
|
hard_negative
| false
| null | 0
| 0
| -0.361313
| true
|
[
"metallic"
] | null |
mp-1104534
|
[
"Ga",
"Dy"
] |
[
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
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0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.1613398790359497
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[
0,
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0.1613398790359497
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[
0,
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0.8386601209640503
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[
0.5,
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0.8386601209640503
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[
0.8151490688323975,
0.6848509311676025,
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[
0.31514906883239746,
0.8151490688323975,
0.3496321439743042
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[
0.6848509311676025,
0.18485094606876373,
0.3496321439743042
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[
0.18485094606876373,
0.31514906883239746,
0.3496321439743042
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[
0.6848509311676025,
0.8151490688323975,
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[
0.18485094606876373,
0.6848509311676025,
0.6503678560256958
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[
0.8151490688323975,
0.31514906883239746,
0.6503678560256958
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[
0.31514906883239746,
0.18485094606876373,
0.6503678560256958
]
] |
{
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"c": 7.4944167137146,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
DyGa6
|
hard_negative
| false
| null | 0
| 0
| -0.350631
| true
|
[
"metallic"
] | null |
mp-1104639
|
[
"Ga",
"Yb"
] |
[
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
0,
0
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[
0,
0.5,
0
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[
0.5,
0.5,
0.16120968759059906
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[
0,
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0.16120968759059906
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[
0,
0,
0.8387902975082397
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[
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[
0.3238016963005066,
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[
0.6761983036994934,
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0.6761983036994934,
0.8238016963005066,
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[
0.1761983036994934,
0.6761983036994934,
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[
0.8238016963005066,
0.3238016963005066,
0.6483094096183777
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[
0.3238016963005066,
0.1761983036994934,
0.6483094096183777
]
] |
{
"a": 5.878574371337891,
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"c": 7.442558765411377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
YbGa6
|
hard_negative
| false
| null | 0
| 0
| -0.306436
| true
|
[
"metallic"
] | null |
mp-1104838
|
[
"Ga",
"Gd"
] |
[
64,
64,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.5,
0,
0
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[
0,
0.5,
0
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[
0,
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0.16004522144794464
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0.5,
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0.8399547934532166
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[
0,
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0.8399547934532166
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[
0.5,
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[
0.695576548576355,
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0.34688600897789
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[
0.304423451423645,
0.804423451423645,
0.34688600897789
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[
0.19557654857635498,
0.695576548576355,
0.6531140208244324
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[
0.804423451423645,
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0.695576548576355,
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[
0.304423451423645,
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[
0.19557654857635498,
0.304423451423645,
0.34688600897789
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[
0.804423451423645,
0.695576548576355,
0.34688600897789
]
] |
{
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"c": 7.550685882568359,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
GdGa6
|
hard_negative
| false
| null | 0
| 0
| -0.323897
| true
|
[
"metallic"
] | null |
mp-21296
|
[
"Pt",
"Pb"
] |
[
78,
78,
82,
82,
82,
82,
82,
82,
82,
82
] | 10
| 2
|
[
[
0.5,
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0
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[
0,
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0
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[
0.8261499404907227,
0.6738500595092773,
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0.32614994049072266,
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0.2517777383327484
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[
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[
0.6738500595092773,
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[
0.17385007441043854,
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[
0.8261499404907227,
0.32614994049072266,
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[
0.17385007441043854,
0.32614994049072266,
0.2517777383327484
],
[
0.6738500595092773,
0.17385007441043854,
0.2517777383327484
]
] |
{
"a": 6.737558841705322,
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"c": 6.089845180511475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 125
|
PtPb4
|
hard_negative
| false
| null | 0
| 0
| -0.164614
| true
|
[
"metallic"
] | null |
mp-2374583
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.5818013548851013,
0.7377217411994934,
0.2764584422111511
],
[
0.08180137723684311,
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| 125
|
SiO2
|
general_inorganic
| false
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| 0.159648
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|
[
"oxide",
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mp-30681
|
[
"Ga",
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[
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| 125
|
YGa6
|
hard_negative
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[
"metallic"
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mp-636291
|
[
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[
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| 125
|
PuGa6
|
hard_negative
| false
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| 0.011929
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| true
|
[
"metallic"
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mp-638038
|
[
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| 125
|
SiO2
|
hard_negative
| false
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| 1.252149
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| true
|
[
"oxide",
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mp-644739
|
[
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[
57,
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31,
31,
31,
31,
31,
31,
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31
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{
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| 125
|
LaGa6
|
hard_negative
| false
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| 0
| -0.41435
| true
|
[
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mp-711
|
[
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[
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58,
31,
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31,
31,
31,
31,
31,
31,
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31,
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|
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{
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| 125
|
CeGa6
|
hard_negative
| false
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| 0
| -0.366606
| true
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[
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mp-1080372
|
[
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[
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| 126
|
CeSe2
|
general_inorganic
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mp-1202778
|
[
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0.1874929964542389,
0.559469997882843
],
[
0.8125069737434387,
0.8928790092468262,
0.440530002117157
],
[
0.1874929964542389,
0.10712099820375443,
0.440530002117157
],
[
0.1874929964542389,
0.8928790092468262,
0.559469997882843
],
[
0.10712099820375443,
0.8125069737434387,
0.440530002117157
],
[
0.8928790092468262,
0.1874929964542389,
0.440530002117157
]
] |
{
"a": 8.739251136779785,
"b": 8.739251136779785,
"c": 27.938549041748047,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 126
|
SiO2
|
general_inorganic
| false
| null | 5.5245
| 0.033814
| -3.239017
| false
|
[
"oxide",
"silicate"
] | null |
mp-10162
|
[
"Si",
"La"
] |
[
57,
57,
57,
57,
57,
57,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.3240526020526886,
0.1759473830461502,
0.5
],
[
0.824052631855011,
0.3240526020526886,
0.5
],
[
0.675947368144989,
0.824052631855011,
0.5
],
[
0.1759473830461502,
0.675947368144989,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.609046459197998,
0.10904642939567566,
0
],
[
0.10904642939567566,
0.39095357060432434,
0
],
[
0.890953540802002,
0.609046459197998,
0
],
[
0.39095357060432434,
0.890953540802002,
0
]
] |
{
"a": 7.956033229827881,
"b": 7.956033229827881,
"c": 4.459033966064453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
La3Si2
|
hard_negative
| false
| null | 0
| 0.003003
| -0.709422
| true
|
[
"metallic"
] | null |
mp-1018852
|
[
"N",
"Os"
] |
[
76,
76,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.38774600625038147,
0.8877459764480591,
0.5
],
[
0.6122540235519409,
0.11225400120019913,
0.5
],
[
0.11225400120019913,
0.38774600625038147,
0.5
],
[
0.8877459764480591,
0.6122540235519409,
0.5
]
] |
{
"a": 4.426137924194336,
"b": 4.426137924194336,
"c": 2.6693570613861084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
OsN2
|
hard_negative
| false
| null | 0
| 0.924623
| 0.924623
| true
|
[
"metallic"
] | null |
mp-1019055
|
[
"N",
"Re"
] |
[
75,
75,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.6143720149993896,
0.11437200009822845,
0
],
[
0.38562801480293274,
0.8856279850006104,
0
],
[
0.8856279850006104,
0.6143720149993896,
0
],
[
0.11437200009822845,
0.38562801480293274,
0
]
] |
{
"a": 4.390103816986084,
"b": 4.390103816986084,
"c": 2.6765639781951904,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
ReN2
|
hard_negative
| false
| null | 0
| 0.503055
| 0.463512
| true
|
[
"metallic"
] | null |
mp-1019082
|
[
"N",
"Ru"
] |
[
44,
44,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.39440301060676575,
0.8944029808044434,
0.5
],
[
0.6055970191955566,
0.10559699684381485,
0.5
],
[
0.10559699684381485,
0.39440301060676575,
0.5
],
[
0.8944029808044434,
0.6055970191955566,
0.5
]
] |
{
"a": 4.421422004699707,
"b": 4.421422004699707,
"c": 2.6819379329681396,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
RuN2
|
hard_negative
| false
| null | 0
| 0.612736
| 0.612736
| true
|
[
"metallic"
] | null |
mp-1078666
|
[
"Ga",
"Pt"
] |
[
31,
31,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.2625490128993988,
0.7625489830970764,
0
],
[
0.7374510169029236,
0.2374510020017624,
0
],
[
0.2374510020017624,
0.2625490128993988,
0
],
[
0.7625489830970764,
0.7374510169029236,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 5.585849761962891,
"b": 5.585849761962891,
"c": 3.9375500679016113,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
GaPt3
|
hard_negative
| false
| null | 0
| 0.014097
| -0.430065
| true
|
[
"metallic"
] | null |
mp-1078957
|
[
"Be",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
4,
4,
4,
4
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6788792014122009,
0.17887918651103973,
0.5
],
[
0.32112082839012146,
0.8211207985877991,
0.5
],
[
0.17887918651103973,
0.32112082839012146,
0.5
],
[
0.8211207985877991,
0.6788792014122009,
0.5
],
[
0.11343255639076233,
0.6134325861930847,
0
],
[
0.8865674138069153,
0.38656744360923767,
0
],
[
0.6134325861930847,
0.8865674138069153,
0
],
[
0.38656744360923767,
0.11343255639076233,
0
]
] |
{
"a": 6.511080265045166,
"b": 6.511080265045166,
"c": 3.3287549018859863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Ta3Be2
|
hard_negative
| false
| null | 0
| 0
| -0.173274
| true
|
[
"metallic"
] | null |
mp-1078996
|
[
"Si",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.17145051062107086,
0.6714504957199097,
0.5
],
[
0.8285495042800903,
0.32854950428009033,
0.5
],
[
0.32854950428009033,
0.17145051062107086,
0.5
],
[
0.6714504957199097,
0.8285495042800903,
0.5
],
[
0.6272745132446289,
0.1272745281457901,
0
],
[
0.3727254867553711,
0.8727254867553711,
0
],
[
0.8727254867553711,
0.6272745132446289,
0
],
[
0.1272745281457901,
0.3727254867553711,
0
]
] |
{
"a": 6.7456135749816895,
"b": 6.7456135749816895,
"c": 3.521409034729004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Nb3Si2
|
hard_negative
| false
| null | 0
| 0.019349
| -0.686335
| true
|
[
"metallic"
] | null |
mp-1079007
|
[
"Si",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
14,
14,
14,
14
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.1793718934059143,
0.6793718934059143,
0.5
],
[
0.8206281065940857,
0.3206281065940857,
0.5
],
[
0.6793718934059143,
0.8206281065940857,
0.5
],
[
0.3206281065940857,
0.1793718934059143,
0.5
],
[
0.6101506352424622,
0.11015066504478455,
0
],
[
0.38984933495521545,
0.8898493647575378,
0
],
[
0.11015066504478455,
0.38984933495521545,
0
],
[
0.8898493647575378,
0.6101506352424622,
0
]
] |
{
"a": 7.8017706871032715,
"b": 7.8017706871032715,
"c": 4.253488063812256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Ce3Si2
|
hard_negative
| false
| null | 0
| 0.010538
| -0.649351
| true
|
[
"metallic"
] | null |
mp-1079053
|
[
"B",
"Mo"
] |
[
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | 10
| 2
|
[
[
0.6127810478210449,
0.11278104037046432,
0
],
[
0.3872189521789551,
0.8872189521789551,
0
],
[
0.8872189521789551,
0.6127810478210449,
0
],
[
0.11278104037046432,
0.3872189521789551,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.17256371676921844,
0.6725637316703796,
0.5
],
[
0.8274362683296204,
0.32743626832962036,
0.5
],
[
0.32743626832962036,
0.17256371676921844,
0.5
],
[
0.6725637316703796,
0.8274362683296204,
0.5
]
] |
{
"a": 6.009801864624023,
"b": 6.009801864624023,
"c": 3.153193712234497,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
B2Mo3
|
hard_negative
| false
| null | 0
| 0.023003
| -0.396167
| true
|
[
"metallic"
] | null |
mp-1079146
|
[
"Si",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6810732483863831,
0.18107323348522186,
0.5
],
[
0.31892678141593933,
0.8189267516136169,
0.5
],
[
0.18107323348522186,
0.31892678141593933,
0.5
],
[
0.8189267516136169,
0.6810732483863831,
0.5
],
[
0.11248088628053665,
0.612480878829956,
0
],
[
0.887519121170044,
0.38751912117004395,
0
],
[
0.612480878829956,
0.887519121170044,
0
],
[
0.38751912117004395,
0.11248088628053665,
0
]
] |
{
"a": 7.866694450378418,
"b": 7.866694450378418,
"c": 4.156413555145264,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Th3Si2
|
hard_negative
| false
| null | 0
| 0
| -0.687481
| true
|
[
"metallic"
] | null |
mp-1079182
|
[
"Al",
"Pt"
] |
[
13,
13,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.2630859911441803,
0.7630860209465027,
0
],
[
0.7369139790534973,
0.2369139939546585,
0
],
[
0.2369139939546585,
0.2630859911441803,
0
],
[
0.7630860209465027,
0.7369139790534973,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 5.5344390869140625,
"b": 5.5344390869140625,
"c": 3.9417529106140137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
AlPt3
|
hard_negative
| false
| null | 0
| 0.013525
| -0.739601
| true
|
[
"metallic"
] | null |
mp-1079269
|
[
"Si",
"Pt"
] |
[
14,
14,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.316554993391037,
0.8165550231933594,
0
],
[
0.6834449768066406,
0.183445006608963,
0
],
[
0.183445006608963,
0.316554993391037,
0
],
[
0.8165550231933594,
0.6834449768066406,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 5.502696990966797,
"b": 5.502696990966797,
"c": 3.9893040657043457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
SiPt3
|
hard_negative
| false
| null | 0
| 0.065093
| -0.519317
| true
|
[
"metallic"
] | null |
mp-1079377
|
[
"Si",
"W"
] |
[
14,
14,
14,
14,
74,
74,
74,
74,
74,
74
] | 10
| 2
|
[
[
0.6339979767799377,
0.13399800658226013,
0
],
[
0.36600199341773987,
0.8660020232200623,
0
],
[
0.8660020232200623,
0.6339979767799377,
0
],
[
0.13399800658226013,
0.36600199341773987,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.15984100103378296,
0.659841001033783,
0.5
],
[
0.840158998966217,
0.34015899896621704,
0.5
],
[
0.34015899896621704,
0.15984100103378296,
0.5
],
[
0.659841001033783,
0.840158998966217,
0.5
]
] |
{
"a": 6.615847110748291,
"b": 6.615847110748291,
"c": 3.3435049057006836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Si2W3
|
hard_negative
| false
| null | 0
| 0.238055
| 0.058121
| true
|
[
"metallic"
] | null |
mp-1079895
|
[
"Si",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.18421700596809387,
0.6842169761657715,
0.5
],
[
0.8157830238342285,
0.31578299403190613,
0.5
],
[
0.31578299403190613,
0.18421700596809387,
0.5
],
[
0.6842169761657715,
0.8157830238342285,
0.5
],
[
0.6163510084152222,
0.11635100096464157,
0
],
[
0.38364899158477783,
0.8836489915847778,
0
],
[
0.8836489915847778,
0.6163510084152222,
0
],
[
0.11635100096464157,
0.38364899158477783,
0
]
] |
{
"a": 7.039571762084961,
"b": 7.039571762084961,
"c": 3.844805955886841,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Np3Si2
|
hard_negative
| false
| null | 0
| 0.366125
| 0.025051
| true
|
[
"metallic"
] | null |
mp-1079937
|
[
"Si",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
14,
14,
14,
14
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.1766996681690216,
0.676699697971344,
0.5
],
[
0.823300302028656,
0.3233003318309784,
0.5
],
[
0.676699697971344,
0.823300302028656,
0.5
],
[
0.3233003318309784,
0.1766996681690216,
0.5
],
[
0.6097123622894287,
0.10971236974000931,
0
],
[
0.3902876377105713,
0.8902876377105713,
0
],
[
0.10971236974000931,
0.3902876377105713,
0
],
[
0.8902876377105713,
0.6097123622894287,
0
]
] |
{
"a": 7.850480556488037,
"b": 7.850480556488037,
"c": 4.410778999328613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Pr3Si2
|
hard_negative
| false
| null | 0
| 0
| -0.572708
| true
|
[
"metallic"
] | null |
mp-1080146
|
[
"Si",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.1816679984331131,
0.6816679835319519,
0.5
],
[
0.8183320164680481,
0.3183319866657257,
0.5
],
[
0.3183319866657257,
0.1816679984331131,
0.5
],
[
0.6816679835319519,
0.8183320164680481,
0.5
],
[
0.6163510084152222,
0.11635100096464157,
0
],
[
0.38364899158477783,
0.8836489915847778,
0
],
[
0.8836489915847778,
0.6163510084152222,
0
],
[
0.11635100096464157,
0.38364899158477783,
0
]
] |
{
"a": 7.234317779541016,
"b": 7.234317779541016,
"c": 4.06705904006958,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Pu3Si2
|
hard_negative
| false
| null | 0
| 0.03585
| -0.554874
| true
|
[
"metallic"
] | null |
mp-1080193
|
[
"N",
"Mo"
] |
[
42,
42,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.38835299015045166,
0.8883529901504517,
0.5
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0.6116470098495483,
0.11164700239896774,
0.5
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0.11164700239896774,
0.38835299015045166,
0.5
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[
0.8883529901504517,
0.6116470098495483,
0.5
]
] |
{
"a": 4.348052978515625,
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"c": 2.7674601078033447,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
MoN2
|
hard_negative
| false
| null | 0
| 0.259411
| -0.1112
| true
|
[
"metallic"
] | null |
mp-1080493
|
[
"Y",
"Au"
] |
[
39,
39,
39,
39,
39,
39,
79,
79,
79,
79
] | 10
| 2
|
[
[
0.5,
0.5,
0
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[
0,
0,
0
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[
0.16116605699062347,
0.6611660718917847,
0.5
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0.33883392810821533,
0.5
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0.33883392810821533,
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0.5
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0.6611660718917847,
0.8388339281082153,
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0
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0.36546751856803894,
0.8654674887657166,
0
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0.8654674887657166,
0.6345325112342834,
0
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[
0.13453249633312225,
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0
]
] |
{
"a": 8.138346672058105,
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"c": 3.8093645572662354,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Y3Au2
|
hard_negative
| false
| null | 0
| 0.049819
| -0.770849
| true
|
[
"metallic"
] | null |
mp-1087230
|
[
"Si",
"Mo"
] |
[
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | 10
| 2
|
[
[
0.634244978427887,
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0
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[
0.36575499176979065,
0.865755021572113,
0
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0.865755021572113,
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0.13424499332904816,
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0,
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0
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[
0.16125699877738953,
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0.5
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0.8387429714202881,
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0.5
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0.3387430012226105,
0.16125699877738953,
0.5
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[
0.6612570285797119,
0.8387429714202881,
0.5
]
] |
{
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"c": 3.296760082244873,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Si2Mo3
|
hard_negative
| false
| null | 0
| 0.144741
| -0.259978
| true
|
[
"metallic"
] | null |
mp-1103522
|
[
"Ga",
"W"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
74,
74,
74,
74
] | 14
| 2
|
[
[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.7009410262107849,
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0
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0.2990590035915375,
0.44028300046920776,
0
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0
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0.20094099640846252,
0.9402830004692078,
0
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0.5597169995307922,
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0
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0.44028300046920776,
0.7009410262107849,
0
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0.059716999530792236,
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0
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0.9402830004692078,
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0.17932899296283722,
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0.820671021938324,
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0.3206709921360016,
0.17932899296283722,
0.5
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[
0.679328978061676,
0.820671021938324,
0.5
]
] |
{
"a": 9.179984092712402,
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"c": 2.7346251010894775,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Ga5W2
|
hard_negative
| false
| null | 0
| 0.058192
| 0.058192
| true
|
[
"metallic"
] | null |
mp-1104441
|
[
"N",
"Cs"
] |
[
55,
55,
55,
55,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0.21650199592113495,
0.7165020108222961,
0.5
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[
0.7834979891777039,
0.28349798917770386,
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0
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0.5,
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[
0.5987870097160339,
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0
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[
0.40121299028396606,
0.9012129902839661,
0
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0.9012129902839661,
0.5987870097160339,
0
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[
0.09878700226545334,
0.40121299028396606,
0
],
[
0.5,
0.5,
0
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[
0,
0,
0
]
] |
{
"a": 8.51714038848877,
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"c": 4.372034072875977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
CsN2
|
hard_negative
| false
| null | 0
| 0.616951
| 0.424191
| true
|
[
"metallic"
] | null |
mp-1105078
|
[
"In",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49
] | 14
| 2
|
[
[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.1825149953365326,
0.682515025138855,
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0.817484974861145,
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0.3174850046634674,
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0.682515025138855,
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0.5
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0.708266019821167,
0.5559149980545044,
0
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0.2917340099811554,
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0
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0
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0.5559149980545044,
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0.4440850019454956,
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0.05591500177979469,
0.2082660049200058,
0
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[
0.9440850019454956,
0.791733980178833,
0
]
] |
{
"a": 10.348947525024414,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Hf3In4
|
hard_negative
| false
| null | 0
| 0.076612
| -0.120388
| true
|
[
"metallic"
] | null |
mp-1105563
|
[
"B",
"Gd"
] |
[
64,
64,
64,
64,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.31698986887931824,
0.8169898986816406,
0
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[
0.6830101013183594,
0.18301011621952057,
0
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[
0.8169898986816406,
0.6830101013183594,
0
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[
0.18301011621952057,
0.31698986887931824,
0
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[
0,
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0.7965639233589172
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0.20343604683876038
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0.17538215219974518,
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0.9614704251289368,
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0.03852960094809532,
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0.4614703953266144,
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0.5
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0.5875316858291626,
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0.5
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0.9124683141708374,
0.4124683141708374,
0.5
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[
0.0875316858291626,
0.5875316858291626,
0.5
]
] |
{
"a": 7.138016223907471,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
GdB4
|
hard_negative
| false
| null | 0
| 0
| -0.643722
| true
|
[
"metallic"
] | null |
mp-11272
|
[
"Be",
"Nb"
] |
[
4,
4,
4,
4,
41,
41,
41,
41,
41,
41
] | 10
| 2
|
[
[
0.886878490447998,
0.38687846064567566,
0
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0.38687846064567566,
0.11312153190374374,
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0.613121509552002,
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0.11312153190374374,
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[
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0.6796143054962158,
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0.5
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0.17961430549621582,
0.3203856945037842,
0.5
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[
0.8203856945037842,
0.6796143054962158,
0.5
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[
0.3203856945037842,
0.8203856945037842,
0.5
]
] |
{
"a": 6.531563758850098,
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"c": 3.3738620281219482,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Be2Nb3
|
hard_negative
| false
| null | 0
| 0
| -0.134876
| true
|
[
"metallic"
] | null |
mp-11288
|
[
"Ca",
"Hg"
] |
[
20,
20,
20,
20,
20,
20,
80,
80,
80,
80
] | 10
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0
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[
0.6557761430740356,
0.15577614307403564,
0.5
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[
0.15577614307403564,
0.34422385692596436,
0.5
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[
0.8442238569259644,
0.6557761430740356,
0.5
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0.34422385692596436,
0.8442238569259644,
0.5
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0.8591620326042175,
0.35916200280189514,
0
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0.35916200280189514,
0.14083799719810486,
0
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[
0.6408379673957825,
0.8591620326042175,
0
],
[
0.14083799719810486,
0.6408379673957825,
0
]
] |
{
"a": 8.533319473266602,
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"c": 4.164725303649902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Ca3Hg2
|
hard_negative
| false
| null | 0
| 0
| -0.505499
| true
|
[
"metallic"
] | null |
mp-11393
|
[
"Ga",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
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0
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[
0.5,
0.5,
0
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[
0.6756653785705566,
0.17566537857055664,
0.5
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0.17566537857055664,
0.32433462142944336,
0.5
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[
0.8243346214294434,
0.6756653785705566,
0.5
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[
0.32433462142944336,
0.8243346214294434,
0.5
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0.8744463324546814,
0.3744463622570038,
0
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[
0.3744463622570038,
0.12555363774299622,
0
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[
0.6255536675453186,
0.8744463324546814,
0
],
[
0.12555363774299622,
0.6255536675453186,
0
]
] |
{
"a": 6.920931816101074,
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"c": 3.520601749420166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Nb3Ga2
|
hard_negative
| false
| null | 0
| 0
| -0.451535
| true
|
[
"metallic"
] | null |
mp-1181673
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
31,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
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0,
0.5,
0.7571830153465271
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0.5,
0,
0.2428169995546341
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[
0,
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0.5,
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0.7571830153465271
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0.7639449834823608,
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0.7759199738502502,
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0.5
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0.7360550165176392,
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0.23605500161647797,
0.2639450132846832,
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[
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0.27592000365257263,
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0.22407999634742737,
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0,
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0.5,
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[
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0.5,
0.25217801332473755
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[
0.2639450132846832,
0.7639449834823608,
0
]
] |
{
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"c": 5.70627498626709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
GaPt3
|
hard_negative
| false
| null | 0
| 0.12827
| -0.315892
| true
|
[
"metallic"
] | null |
mp-1182870
|
[
"Al",
"Pt"
] |
[
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
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0.5,
0,
0.2449049949645996
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0,
0.5,
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[
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0.2449049949645996
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0.5,
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0.7550950050354004
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0.23682299256324768,
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[
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0.25112900137901306
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0.7222110033035278,
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0.22221100330352783,
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0.7631769776344299,
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[
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0.7631769776344299,
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[
0.5,
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[
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0.7488710284233093
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0.2631770074367523,
0.23682299256324768,
0
],
[
0.5,
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0.7488710284233093
]
] |
{
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"c": 5.760982990264893,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
AlPt3
|
hard_negative
| false
| null | 0
| 0.184205
| -0.568921
| true
|
[
"metallic"
] | null |
mp-1188425
|
[
"B",
"Np"
] |
[
93,
93,
93,
93,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
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0
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0.6865390539169312,
0.18653906881809235,
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0.8134609460830688,
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0.18653906881809235,
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[
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{
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| 127
|
SiO2
|
general_inorganic
| false
| null | 5.4771
| 0.030772
| -3.242059
| false
|
[
"oxide",
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] | null |
mp-1205418
|
[
"B",
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| 2
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{
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}
| 127
|
B4W
|
hard_negative
| false
| null | 0
| 0.700978
| 0.508535
| true
|
[
"metallic"
] | null |
mp-1207024
|
[
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[
40,
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40,
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14,
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14
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|
[
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{
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}
| 127
|
Zr3Si2
|
hard_negative
| false
| null | 0
| 0
| -0.932347
| true
|
[
"metallic"
] | null |
mp-1213975
|
[
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| 127
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CaB4
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hard_negative
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mp-1222413
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| 127
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LiB3
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mp-1239172
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{
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| 127
|
Mo5O14
|
hard_negative
| false
| null | 0
| 0.017613
| -1.923448
| true
|
[
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mp-12543
|
[
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[
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{
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| 127
|
Dy3Pd2
|
hard_negative
| false
| null | 0
| 0
| -0.76164
| true
|
[
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mp-12544
|
[
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[
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0.6339908838272095,
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0.3660091161727905,
0.13399088382720947,
0
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0.8660091161727905,
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0
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] |
{
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"beta": 90,
"gamma": 90
}
| 127
|
Ho3Pd2
|
hard_negative
| false
| null | 0
| 0.00616
| -0.772708
| true
|
[
"metallic"
] | null |
mp-12545
|
[
"Pd",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
46,
46,
46,
46
] | 10
| 2
|
[
[
0.8363773822784424,
0.6636226177215576,
0.5
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0.33637741208076477,
0.8363773822784424,
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0.13446925580501556,
0
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[
0.8655307292938232,
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0
]
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{
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"beta": 90,
"gamma": 90
}
| 127
|
Er3Pd2
|
hard_negative
| false
| null | 0
| 0
| -0.781113
| true
|
[
"metallic"
] | null |
mp-12569
|
[
"B",
"Pr"
] |
[
59,
59,
59,
59,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.18297094106674194,
0.6829709410667419,
0
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0.6829709410667419,
0.8170290589332581,
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0.31702905893325806,
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0.8170290589332581,
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0.46124738454818726,
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0.5884721279144287,
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0.4115279018878937,
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0.5
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0.826758861541748,
0.038752611726522446,
0.5
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[
0.9612473845481873,
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0.5
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{
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"c": 4.146309852600098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
PrB4
|
hard_negative
| false
| null | 0
| 0
| -0.607815
| true
|
[
"metallic"
] | null |
mp-13415
|
[
"B",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
5,
5,
5,
5
] | 10
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0
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[
0.3226745128631592,
0.8226745128631592,
0.5
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0.8226745128631592,
0.6773254871368408,
0.5
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0.5
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0.6773254871368408,
0.17732548713684082,
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0.10818775743246078,
0.608187735080719,
0
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0.608187735080719,
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[
0.3918122351169586,
0.10818775743246078,
0
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[
0.891812264919281,
0.3918122351169586,
0
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Ta3B2
|
hard_negative
| false
| null | 0
| 0
| -0.722263
| true
|
[
"metallic"
] | null |
mp-13427
|
[
"Sr",
"Hg"
] |
[
38,
38,
38,
38,
38,
38,
80,
80,
80,
80
] | 10
| 2
|
[
[
0.5,
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0
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[
0,
0,
0
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[
0.3472723960876465,
0.8472723960876465,
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0.8472723960876465,
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0.6432251930236816,
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0.14322522282600403,
0
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[
0.8567748069763184,
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0
]
] |
{
"a": 9.01208209991455,
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"c": 4.494163990020752,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Sr3Hg2
|
hard_negative
| false
| null | 0
| 0
| -0.442385
| true
|
[
"metallic"
] | null |
mp-1632
|
[
"B",
"Nd"
] |
[
60,
60,
60,
60,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
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0
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0.683034360408783,
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0.5882087349891663,
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0.173728808760643,
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0.8262711763381958,
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[
0,
0,
0.7950065732002258
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[
0.5,
0.5,
0.20499339699745178
]
] |
{
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"c": 4.1205878257751465,
"alpha": 90,
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}
| 127
|
NdB4
|
hard_negative
| false
| null | 0
| 0
| -0.631637
| true
|
[
"metallic"
] | null |
mp-16756
|
[
"Ga",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
31,
31,
31,
31
] | 10
| 2
|
[
[
0.8244456052780151,
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0.5
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0.32444560527801514,
0.8244456052780151,
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0.6255905628204346,
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0.3744094669818878,
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[
0.8744094371795654,
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Ta3Ga2
|
hard_negative
| false
| null | 0
| 0
| -0.355872
| true
|
[
"metallic"
] | null |
mp-1974
|
[
"B",
"Ce"
] |
[
58,
58,
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.6869417428970337,
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0.1869417130947113,
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0.8243039846420288,
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0.17569603025913239,
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0.9116846323013306,
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0.5384576320648193,
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0.5
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0.6756960153579712,
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0.5384576320648193,
0.5
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[
0.46154236793518066,
0.3243039846420288,
0.5
]
] |
{
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"alpha": 90,
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}
| 127
|
CeB4
|
hard_negative
| false
| null | 0
| 0
| -0.667627
| true
|
[
"metallic"
] | null |
mp-1985644
|
[
"Ga",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
31,
31,
31,
31
] | 10
| 2
|
[
[
0.17331400513648987,
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0
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0.8266860246658325,
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0.6733139753341675,
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0.32668599486351013,
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0.6191089749336243,
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0.8808910250663757,
0.38089099526405334,
0.5
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[
0.11910899728536606,
0.6191089749336243,
0.5
]
] |
{
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"c": 4.373560905456543,
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"gamma": 90
}
| 127
|
Gd3Ga2
|
hard_negative
| false
| null | 0
| 0
| -0.509123
| true
|
[
"metallic"
] | null |
mp-19984
|
[
"B",
"Tb"
] |
[
65,
65,
65,
65,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
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0.6390169858932495,
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0
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0.8609830141067505,
0.6390169858932495,
0
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0.1390170007944107,
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0.3609830141067505,
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0.5558580160140991,
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0.37203601002693176,
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0.05585800111293793,
0.8720359802246094,
0
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[
0.8720359802246094,
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] |
{
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"alpha": 90,
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}
| 127
|
TbB4
|
hard_negative
| false
| null | 0
| 1.139701
| 0.465819
| true
|
[
"metallic"
] | null |
mp-20405
|
[
"V",
"Ga"
] |
[
23,
23,
23,
23,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 14
| 2
|
[
[
0.17948542535305023,
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0.6794854402542114,
0.8205145597457886,
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0.7068639397621155,
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0.438361257314682,
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0.9383612871170044,
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0.20686395466327667,
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0.2931360602378845,
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0.5616387128829956,
0.2931360602378845,
0
],
[
0,
0.5,
0
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[
0.5,
0,
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]
] |
{
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"c": 2.6570687294006348,
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"beta": 90,
"gamma": 90
}
| 127
|
V2Ga5
|
hard_negative
| false
| null | 0
| 0
| -0.269419
| true
|
[
"metallic"
] | null |
mp-20433
|
[
"Ti",
"In"
] |
[
22,
22,
22,
22,
22,
22,
49,
49,
49,
49,
49,
49,
49,
49
] | 14
| 2
|
[
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0.5
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0.8236730098724365,
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0.4412429928779602,
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[
0.0587569996714592,
0.21204400062561035,
0
],
[
0.21204400062561035,
0.9412429928779602,
0
]
] |
{
"a": 9.994025230407715,
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"c": 2.9886488914489746,
"alpha": 90,
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"gamma": 90
}
| 127
|
Ti3In4
|
hard_negative
| false
| null | 0
| 0.093613
| -0.025798
| true
|
[
"metallic"
] | null |
mp-20467
|
[
"B",
"Pu"
] |
[
94,
94,
94,
94,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20
| 2
|
[
[
0.8135848641395569,
0.3135848939418793,
0
],
[
0.6864151358604431,
0.8135848641395569,
0
],
[
0.3135848939418793,
0.18641512095928192,
0
],
[
0.18641512095928192,
0.6864151358604431,
0
],
[
0.03814141824841499,
0.17778387665748596,
0.5
],
[
0.9618585705757141,
0.8222160935401917,
0.5
],
[
0.17778387665748596,
0.9618585705757141,
0.5
],
[
0.8222160935401917,
0.03814141824841499,
0.5
],
[
0.5,
0.5,
0.7981283068656921
],
[
0,
0,
0.20187166333198547
],
[
0.5,
0.5,
0.20187166333198547
],
[
0,
0,
0.7981283068656921
],
[
0.4124244153499603,
0.9124244451522827,
0.5
],
[
0.08757557719945908,
0.4124244153499603,
0.5
],
[
0.9124244451522827,
0.5875755548477173,
0.5
],
[
0.5875755548477173,
0.08757557719945908,
0.5
],
[
0.32221612334251404,
0.4618585705757141,
0.5
],
[
0.5381414294242859,
0.32221612334251404,
0.5
],
[
0.4618585705757141,
0.6777839064598083,
0.5
],
[
0.6777839064598083,
0.5381414294242859,
0.5
]
] |
{
"a": 7.127777576446533,
"b": 7.127777576446533,
"c": 4.048924922943115,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
PuB4
|
hard_negative
| false
| null | 0
| 0
| -0.597323
| true
|
[
"metallic"
] | null |
mp-20689
|
[
"B",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
5,
5,
5,
5
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.32173269987106323,
0.8217326998710632,
0.5
],
[
0.8217326998710632,
0.6782673001289368,
0.5
],
[
0.17826728522777557,
0.32173269987106323,
0.5
],
[
0.6782673001289368,
0.17826728522777557,
0.5
],
[
0.10513121634721756,
0.605131208896637,
0
],
[
0.605131208896637,
0.894868791103363,
0
],
[
0.39486879110336304,
0.10513121634721756,
0
],
[
0.894868791103363,
0.39486879110336304,
0
]
] |
{
"a": 6.232787609100342,
"b": 6.232787609100342,
"c": 3.311467170715332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 127
|
Nb3B2
|
hard_negative
| false
| null | 0
| 0
| -0.672688
| true
|
[
"metallic"
] | null |
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