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-561
|
[
"Se",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
[
0.5130268335342407,
0.8939638137817383,
0.75
],
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0.6190630197525024,
0.5130268335342407,
0.25
],
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0.25
],
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0.75
],
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0.4869731366634369,
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0.25
],
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0.6587095260620117,
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0.75
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0.25
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0.25
],
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0.2810581624507904,
0.9397677183151245,
0.75
],
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0.75
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]
] |
{
"a": 10.156571388244629,
"b": 10.156571388244629,
"c": 3.490326404571533,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Nb3Se4
|
hard_negative
| false
| null | 0
| 0
| -0.997861
| true
|
[
"metallic"
] | null |
mp-568170
|
[
"Cl",
"Tb"
] |
[
65,
65,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
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0.3333333432674408,
0.6666666865348816,
0.25
],
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0.09068045020103455,
0.25
],
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0.6073755025863647,
0.6980559825897217,
0.75
],
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0.39262446761131287,
0.3019440174102783,
0.25
],
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0.9093195796012878,
0.6073755025863647,
0.25
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0.3019440174102783,
0.9093195796012878,
0.75
],
[
0.09068045020103455,
0.39262446761131287,
0.75
]
] |
{
"a": 7.431514263153076,
"b": 7.431514263153076,
"c": 4.019968032836914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
TbCl3
|
general_inorganic
| false
| null | 4.1024
| 0.007309
| -2.532089
| false
|
[
"halide"
] | null |
mp-569850
|
[
"Br",
"Ce"
] |
[
58,
58,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
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0.75
],
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0.3333333432674408,
0.6666666865348816,
0.25
],
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0.25
],
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0.08793670684099197,
0.3883097171783447,
0.75
],
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0.6116902828216553,
0.6996269822120667,
0.75
],
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0.3883097171783447,
0.30037301778793335,
0.25
],
[
0.30037301778793335,
0.9120633006095886,
0.75
],
[
0.6996269822120667,
0.08793670684099197,
0.25
]
] |
{
"a": 8.086764335632324,
"b": 8.086764335632324,
"c": 4.399524211883545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
CeBr3
|
hard_negative
| false
| null | 0
| 0
| -2.26177
| true
|
[
"halide",
"metallic"
] | null |
mp-569895
|
[
"Cl",
"Eu"
] |
[
63,
63,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
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0.75
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0.3333333432674408,
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0.6937228441238403,
0.75
],
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0.9212865233421326,
0.6150093674659729,
0.25
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0.6937228441238403,
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0.25
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[
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0.30627715587615967,
0.25
],
[
0.07871349155902863,
0.3849906623363495,
0.75
]
] |
{
"a": 7.499319076538086,
"b": 7.499319076538086,
"c": 4.223114967346191,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
EuCl3
|
hard_negative
| false
| null | 0
| 0
| -2.12566
| true
|
[
"halide",
"metallic"
] | null |
mp-570170
|
[
"Se",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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42,
42,
42,
42,
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34,
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34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 68
| 2
|
[
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0.37252798676490784,
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] |
{
"a": 9.629318237304688,
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Mo15Se19
|
hard_negative
| false
| null | 0
| 0.063813
| -0.56481
| true
|
[
"metallic"
] | null |
mp-582011
|
[
"Cl",
"Ce"
] |
[
58,
58,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
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0.75
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0.25
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0.9146204590797424,
0.75
],
[
0.6966647505760193,
0.08537954837083817,
0.25
]
] |
{
"a": 7.504530429840088,
"b": 7.504530429840088,
"c": 4.298017501831055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
CeCl3
|
hard_negative
| false
| null | 0.0111
| 0
| -2.567102
| false
|
[
"halide"
] | null |
mp-583712
|
[
"N",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 42
| 2
|
[
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] |
{
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"c": 8.0914306640625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Si3N4
|
general_inorganic
| false
| null | 2.5275
| 0.634883
| -0.68606
| false
| null | null |
mp-638048
|
[
"Se",
"Mo"
] |
[
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| 176
|
Mo9Se11
|
hard_negative
| false
| null | 0
| 0.065164
| -0.553534
| true
|
[
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mp-642855
|
[
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[
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| 176
|
Mg3Ge
|
hard_negative
| false
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[
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mp-643067
|
[
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[
12,
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| 176
|
Mg3Sn
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hard_negative
| false
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| 0.036174
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| true
|
[
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mp-646059
|
[
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[
0.25688058137893677,
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{
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"alpha": 90,
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"gamma": 120
}
| 176
|
TaSe2
|
hard_negative
| false
| null | 0
| 0.009263
| -0.922791
| true
|
[
"metallic"
] | null |
mp-723463
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
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0.3333333432674408,
0.6666666865348816,
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0.5912365317344666,
0.25
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[
0.7527865171432495,
0.16155000030994415,
0.25
]
] |
{
"a": 5.4293036460876465,
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
LaO3
|
general_inorganic
| false
| null | 0.6061
| 0.392235
| -2.030221
| false
|
[
"oxide"
] | null |
mp-799
|
[
"S",
"V"
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[
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 2
|
[
[
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{
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"alpha": 90,
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"gamma": 120
}
| 176
|
V3S4
|
hard_negative
| false
| null | 0
| 0.05697
| -1.300098
| true
|
[
"sulfide",
"metallic"
] | null |
mp-9227
|
[
"Ti",
"Se"
] |
[
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
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0.6666666865348816,
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 176
|
Ti3Se4
|
hard_negative
| false
| null | 0
| 0
| -1.483434
| true
|
[
"metallic"
] | null |
mp-988
|
[
"N",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
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0.25
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[
0.700658917427063,
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0.75
]
] |
{
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"alpha": 90,
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"gamma": 120
}
| 176
|
Si3N4
|
general_inorganic
| false
| null | 4.2503
| 0
| -1.320943
| false
| null | null |
mp-1080864
|
[
"Se",
"Ce"
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[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36
| 2
|
[
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0.34661200642585754,
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[
0.44410696625709534,
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] |
{
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"alpha": 90,
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}
| 177
|
CeSe2
|
general_inorganic
| false
| null | 0.4771
| 0.620727
| -1.318401
| false
| null | null |
mp-554498
|
[
"O",
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[
14,
14,
14,
14,
14,
14,
14,
14,
14,
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14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
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] |
{
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}
| 177
|
SiO2
|
general_inorganic
| false
| null | 0.5051
| 0.890916
| -2.381915
| false
|
[
"oxide",
"silicate"
] | null |
mp-1212499
|
[
"Hf",
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[
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77,
77,
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77,
77,
77,
77,
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] | 48
| 2
|
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{
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| 178
|
SiO2
|
general_inorganic
| false
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| 0.02873
| -3.244101
| false
|
[
"oxide",
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mp-18536
|
[
"F",
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[
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| 178
|
AgF3
|
general_inorganic
| false
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| 0
| -1.128947
| false
|
[
"halide"
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mp-30749
|
[
"Zr",
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[
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] | 48
| 2
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[
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] |
{
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}
| 178
|
Zr5Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.858642
| true
|
[
"metallic"
] | null |
mp-942
|
[
"F",
"Au"
] |
[
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] | 24
| 2
|
[
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{
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| 178
|
AuF3
|
general_inorganic
| false
| null | 1.5542
| 0
| -1.101982
| false
|
[
"halide"
] | null |
mp-554243
|
[
"O",
"Si"
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[
14,
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14,
8,
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8,
8,
8,
8,
8,
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8
] | 18
| 2
|
[
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{
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}
| 179
|
SiO2
|
general_inorganic
| false
| null | 5.627
| 0.016906
| -3.255925
| false
|
[
"oxide",
"silicate"
] | null |
mp-1080370
|
[
"Se",
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[
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] | 48
| 2
|
[
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{
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}
| 18
|
CeSe2
|
general_inorganic
| false
| null | 0.9448
| 0.524514
| -1.414614
| false
| null | null |
mp-1227708
|
[
"Ca",
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}
| 18
|
Ca16Sb11
|
hard_negative
| false
| null | 0
| 0
| -1.104081
| true
|
[
"metallic"
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mp-1227931
|
[
"Sb",
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{
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}
| 18
|
Eu16Sb11
|
hard_negative
| false
| null | 0
| 0
| -1.091549
| true
|
[
"metallic"
] | null |
mp-2503
|
[
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[
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46,
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34,
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] | 22
| 2
|
[
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] |
{
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}
| 18
|
Pd7Se4
|
hard_negative
| false
| null | 0
| 0
| -0.300689
| true
|
[
"metallic"
] | null |
mp-530036
|
[
"S",
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] | 54
| 2
|
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{
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}
| 18
|
Tb11S16
|
hard_negative
| false
| null | 0
| 0.027452
| -2.361444
| true
|
[
"sulfide",
"metallic"
] | null |
mp-531574
|
[
"S",
"Dy"
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[
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{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 18
|
Dy11S16
|
hard_negative
| false
| null | 0
| 0.032011
| -2.347541
| true
|
[
"sulfide",
"metallic"
] | null |
mp-556296
|
[
"S",
"Ba"
] |
[
56,
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56,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 2
|
[
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[
0.09026967734098434,
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 18
|
BaS3
|
general_inorganic
| false
| null | 1.0473
| 0.043568
| -1.390725
| false
|
[
"sulfide"
] | null |
mp-684744
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7
] | 18
| 2
|
[
[
0.2672809958457947,
0.1688363403081894,
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0.7672809958457947,
0.3311636745929718,
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0.7669200301170349,
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[
0.5,
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[
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] |
{
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"c": 8.598581314086914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 18
|
Fe2N
|
hard_negative
| false
| null | 0
| 0.057326
| -0.152442
| true
|
[
"metallic"
] | null |
mp-1015612
|
[
"N",
"Cr"
] |
[
24,
24,
24,
7,
7,
7,
7,
7,
7
] | 9
| 2
|
[
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0.5,
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0.1666666716337204
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[
0.5,
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0.6666666865348816
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[
0.4063279926776886,
0.593671977519989,
0.3333333432674408
]
] |
{
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"c": 7.763649940490723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
CrN2
|
hard_negative
| false
| null | 0
| 0.566636
| 0.067178
| true
|
[
"metallic"
] | null |
mp-10711
|
[
"Si",
"V"
] |
[
23,
23,
23,
14,
14,
14,
14,
14,
14
] | 9
| 2
|
[
[
0,
0.5,
0.1666666716337204
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0.5,
0.8333333134651184
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[
0.5,
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[
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0.675013542175293,
0.5
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[
0.16249322891235352,
0.8375067710876465,
0.8333333134651184
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[
0.675013542175293,
0.8375067710876465,
0.1666666716337204
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[
0.16249322891235352,
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0.5
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[
0.8375067710876465,
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0.8333333134651184
],
[
0.32498645782470703,
0.16249322891235352,
0.1666666716337204
]
] |
{
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"b": 4.534799575805664,
"c": 6.3189005851745605,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
VSi2
|
hard_negative
| false
| null | 0
| 0
| -0.454547
| true
|
[
"metallic"
] | null |
mp-1079810
|
[
"Sn",
"Hf"
] |
[
72,
72,
72,
50,
50,
50,
50,
50,
50
] | 9
| 2
|
[
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0.3333333432674408
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[
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0,
0
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[
0,
0.5,
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0.832483172416687,
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0.3350335955619812,
0
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[
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[
0.832483172416687,
0.1675167977809906,
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[
0.832483172416687,
0.6649664044380188,
0
],
[
0.3350335955619812,
0.1675167977809906,
0.6666666865348816
]
] |
{
"a": 5.498786449432373,
"b": 5.498786449432373,
"c": 7.642523765563965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
HfSn2
|
hard_negative
| false
| null | 0
| 0.001126
| -0.261272
| true
|
[
"metallic"
] | null |
mp-1080351
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
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[
0.231563001871109,
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] |
{
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"c": 9.55112075805664,
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"beta": 90,
"gamma": 120
}
| 180
|
CeSe2
|
general_inorganic
| false
| null | 0.9211
| 0.561161
| -1.377967
| false
| null | null |
mp-1084800
|
[
"V",
"Ge"
] |
[
23,
23,
23,
32,
32,
32,
32,
32,
32
] | 9
| 2
|
[
[
0.5,
0,
0
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[
0,
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[
0.5,
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[
0.16606083512306213,
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] |
{
"a": 4.77422571182251,
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"c": 6.584024429321289,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
VGe2
|
hard_negative
| false
| null | 0
| 0.032563
| -0.168534
| true
|
[
"metallic"
] | null |
mp-1222
|
[
"Si",
"Cr"
] |
[
24,
24,
24,
14,
14,
14,
14,
14,
14
] | 9
| 2
|
[
[
0,
0.5,
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0.5,
0.5,
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[
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0.8333333134651184
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[
0.3323279917240143,
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] |
{
"a": 4.410490036010742,
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"c": 6.370761871337891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
CrSi2
|
general_inorganic
| false
| null | 0.3639
| 0.012953
| -0.244049
| false
| null | null |
mp-2137
|
[
"Mg",
"Ni"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28
] | 18
| 2
|
[
[
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[
0.5,
0,
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[
0.5,
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] |
{
"a": 5.151143550872803,
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"c": 13.071141242980957,
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"beta": 90,
"gamma": 120
}
| 180
|
Mg2Ni
|
hard_negative
| false
| null | 0
| 0
| -0.153034
| true
|
[
"metallic"
] | null |
mp-2478
|
[
"Si",
"Nb"
] |
[
41,
41,
41,
14,
14,
14,
14,
14,
14
] | 9
| 2
|
[
[
0,
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[
0.3163139820098877,
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] |
{
"a": 4.806214809417725,
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"c": 6.586361408233643,
"alpha": 90,
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"gamma": 120
}
| 180
|
NbSi2
|
hard_negative
| false
| null | 0
| 0.000286
| -0.518399
| true
|
[
"metallic"
] | null |
mp-30047
|
[
"Mo",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
42,
42,
42,
42,
42,
42
] | 18
| 2
|
[
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0.5,
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[
0,
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] |
{
"a": 5.517221927642822,
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"c": 14.248261451721191,
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}
| 180
|
Sn2Mo
|
hard_negative
| false
| null | 0
| 0.060534
| 0.060534
| true
|
[
"metallic"
] | null |
mp-363
|
[
"Ge",
"Nb"
] |
[
41,
41,
41,
32,
32,
32,
32,
32,
32
] | 9
| 2
|
[
[
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[
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[
0.32631489634513855,
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] |
{
"a": 4.98885440826416,
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}
| 180
|
NbGe2
|
hard_negative
| false
| null | 0
| 0
| -0.343359
| true
|
[
"metallic"
] | null |
mp-517
|
[
"Si",
"Ta"
] |
[
73,
73,
73,
14,
14,
14,
14,
14,
14
] | 9
| 2
|
[
[
0,
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[
0.3172326982021332,
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] |
{
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}
| 180
|
TaSi2
|
hard_negative
| false
| null | 0
| 0.000006
| -0.446311
| true
|
[
"metallic"
] | null |
mp-558118
|
[
"Be",
"F"
] |
[
4,
4,
4,
9,
9,
9,
9,
9,
9
] | 9
| 2
|
[
[
0,
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[
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0.2093699723482132,
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] |
{
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}
| 180
|
BeF2
|
general_inorganic
| false
| null | 8.0867
| 0.000823
| -3.550252
| false
|
[
"halide"
] | null |
mp-559273
|
[
"O",
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] |
[
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8,
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8,
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| 2
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[
0.538241982460022,
0.35688498616218567,
0.75157231092453
],
[
0.6431149840354919,
0.1813569962978363,
0.4182389974594116
],
[
0.431755006313324,
0.25356900691986084,
0.5905166864395142
],
[
0.46175798773765564,
0.6431149840354919,
0.75157231092453
],
[
0.6377140283584595,
0.70415198802948,
0.7596286535263062
]
] |
{
"a": 17.373586654663086,
"b": 17.373586654663086,
"c": 13.025810241699219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
SiO2
|
general_inorganic
| false
| null | 5.66
| 0.21529
| -3.057542
| false
|
[
"oxide",
"silicate"
] | null |
mp-6922
|
[
"O",
"Si"
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0.5,
0.6666666865348816
],
[
0.5,
0.5,
0.3333333432674408
],
[
0.5,
0,
0
],
[
0.7913717031478882,
0.5827434062957764,
0.5
],
[
0.20862828195095062,
0.7913717031478882,
0.8333333134651184
],
[
0.5827434062957764,
0.7913717031478882,
0.1666666716337204
],
[
0.20862828195095062,
0.41725656390190125,
0.5
],
[
0.7913717031478882,
0.20862828195095062,
0.8333333134651184
],
[
0.41725656390190125,
0.20862828195095062,
0.1666666716337204
]
] |
{
"a": 5.061088562011719,
"b": 5.061088562011719,
"c": 5.540501594543457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
SiO2
|
general_inorganic
| false
| null | 5.5311
| 0.009077
| -3.263755
| false
|
[
"oxide",
"silicate"
] | null |
mp-7558
|
[
"Ge",
"Ta"
] |
[
73,
73,
73,
32,
32,
32,
32,
32,
32
] | 9
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.8333333134651184
],
[
0,
0.5,
0.1666666716337204
],
[
0.1637873500585556,
0.3275747001171112,
0.5
],
[
0.8362126350402832,
0.1637873500585556,
0.8333333134651184
],
[
0.3275747001171112,
0.1637873500585556,
0.1666666716337204
],
[
0.6724252700805664,
0.8362126350402832,
0.1666666716337204
],
[
0.1637873500585556,
0.8362126350402832,
0.8333333134651184
],
[
0.8362126350402832,
0.6724252700805664,
0.5
]
] |
{
"a": 4.974815845489502,
"b": 4.974815845489502,
"c": 6.7416181564331055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
TaGe2
|
hard_negative
| false
| null | 0
| 0.025435
| -0.193197
| true
|
[
"metallic"
] | null |
mp-8938
|
[
"Si",
"Mo"
] |
[
14,
14,
14,
14,
14,
14,
42,
42,
42
] | 9
| 2
|
[
[
0.16387298703193665,
0.8361270427703857,
0.8333333134651184
],
[
0.3277459740638733,
0.16387298703193665,
0.1666666716337204
],
[
0.8361270427703857,
0.6722540259361267,
0.5
],
[
0.8361270427703857,
0.16387298703193665,
0.8333333134651184
],
[
0.6722540259361267,
0.8361270427703857,
0.1666666716337204
],
[
0.16387298703193665,
0.3277459740638733,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
0.8333333134651184
]
] |
{
"a": 4.5854716300964355,
"b": 4.5854716300964355,
"c": 6.5797600746154785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
Si2Mo
|
hard_negative
| false
| null | 0.0936
| 0.031441
| -0.434704
| false
| null | null |
mp-8939
|
[
"Si",
"W"
] |
[
14,
14,
14,
14,
14,
14,
74,
74,
74
] | 9
| 2
|
[
[
0.8363739848136902,
0.6727480292320251,
0.5
],
[
0.16362600028514862,
0.8363739848136902,
0.8333333134651184
],
[
0.6727480292320251,
0.8363739848136902,
0.1666666716337204
],
[
0.16362600028514862,
0.32725200057029724,
0.5
],
[
0.8363739848136902,
0.16362600028514862,
0.8333333134651184
],
[
0.32725200057029724,
0.16362600028514862,
0.1666666716337204
],
[
0,
0.5,
0.1666666716337204
],
[
0.5,
0.5,
0.8333333134651184
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.616852283477783,
"b": 4.616852283477783,
"c": 6.65322208404541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 180
|
Si2W
|
hard_negative
| false
| null | 0.0338
| 0.067845
| -0.232044
| false
| null | null |
mp-11191
|
[
"Si",
"Cr"
] |
[
24,
24,
24,
14,
14,
14,
14,
14,
14
] | 9
| 2
|
[
[
0,
0.5,
0.3333333432674408
],
[
0.5,
0.5,
0.6666666865348816
],
[
0.5,
0,
0
],
[
0.8338136672973633,
0.6676273345947266,
0
],
[
0.16618633270263672,
0.8338136672973633,
0.6666666865348816
],
[
0.6676273345947266,
0.8338136672973633,
0.3333333432674408
],
[
0.16618633270263672,
0.33237266540527344,
0
],
[
0.8338136672973633,
0.16618633270263672,
0.6666666865348816
],
[
0.33237266540527344,
0.16618633270263672,
0.3333333432674408
]
] |
{
"a": 4.365568161010742,
"b": 4.365568161010742,
"c": 6.312026023864746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 181
|
CrSi2
|
general_inorganic
| false
| null | 0.3639
| 0.021368
| -0.235634
| false
| null | null |
mp-12524
|
[
"Al",
"W"
] |
[
13,
13,
13,
13,
13,
13,
74,
74,
74
] | 9
| 2
|
[
[
0.8314549922943115,
0.662909984588623,
0.5
],
[
0.16854499280452728,
0.8314549922943115,
0.1666666716337204
],
[
0.662909984588623,
0.8314549922943115,
0.8333333134651184
],
[
0.16854499280452728,
0.33708998560905457,
0.5
],
[
0.8314549922943115,
0.16854499280452728,
0.1666666716337204
],
[
0.33708998560905457,
0.16854499280452728,
0.8333333134651184
],
[
0,
0.5,
0.8333333134651184
],
[
0.5,
0.5,
0.1666666716337204
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.872868061065674,
"b": 4.872868061065674,
"c": 6.78679084777832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 181
|
Al2W
|
hard_negative
| false
| null | 0
| 0.093118
| -0.058216
| true
|
[
"metallic"
] | null |
mp-2675163
|
[
"N",
"W"
] |
[
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 9
| 2
|
[
[
0.5,
0.5,
0.6666666865348816
],
[
0.5,
0,
0
],
[
0,
0.5,
0.3333333432674408
],
[
0.7900696992874146,
0.5801393985748291,
0.5
],
[
0.4198606312274933,
0.20993031561374664,
0.8333333134651184
],
[
0.7900696992874146,
0.20993031561374664,
0.1666666716337204
],
[
0.20993031561374664,
0.7900696992874146,
0.1666666716337204
],
[
0.5801393985748291,
0.7900696992874146,
0.8333333134651184
],
[
0.20993031561374664,
0.4198606312274933,
0.5
]
] |
{
"a": 5.86860990524292,
"b": 5.86860990524292,
"c": 6.4635515213012695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 181
|
WN2
|
general_inorganic
| false
| null | 0.815
| 0.086127
| -0.378294
| false
| null | null |
mp-32761
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.5,
0.4406913220882416
],
[
0.5,
0.5,
0.8926420211791992
],
[
0.5,
0,
0.22597533464431763
],
[
0.5,
0,
0.7740246653556824
],
[
0,
0.5,
0.10735800117254257
],
[
0,
0.5,
0.559308648109436
],
[
0.831242024898529,
0.6624839901924133,
0
],
[
0.33751600980758667,
0.16875800490379333,
0.3333333432674408
],
[
0.831242024898529,
0.16875800490379333,
0.6666666865348816
],
[
0.16875800490379333,
0.831242024898529,
0.6666666865348816
],
[
0.6624839901924133,
0.831242024898529,
0.3333333432674408
],
[
0.16875800490379333,
0.33751600980758667,
0
]
] |
{
"a": 4.532959938049316,
"b": 4.532959938049316,
"c": 9.566267013549805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 181
|
SiO
|
hard_negative
| false
| null | 0
| 0.407474
| -2.047149
| true
|
[
"oxide",
"silicate",
"metallic"
] | null |
mp-557723
|
[
"O",
"Si"
] |
[
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
] | 36
| 2
|
[
[
0.7722499966621399,
0.5949770212173462,
0.3822263479232788
],
[
0.5949770212173462,
0.8227270245552063,
0.7155596613883972
],
[
0.8227270245552063,
0.2277500033378601,
0.048893000930547714
],
[
0.4050230085849762,
0.1772730052471161,
0.7155596613883972
],
[
0.1772730052471161,
0.4050230085849762,
0.6177736520767212
],
[
0.1772730052471161,
0.7722499966621399,
0.048893000930547714
],
[
0.4050230085849762,
0.2277500033378601,
0.9511070251464844
],
[
0.5949770212173462,
0.7722499966621399,
0.9511070251464844
],
[
0.7722499966621399,
0.1772730052471161,
0.2844403386116028
],
[
0.2277500033378601,
0.8227270245552063,
0.2844403386116028
],
[
0.8227270245552063,
0.5949770212173462,
0.6177736520767212
],
[
0.2277500033378601,
0.4050230085849762,
0.3822263479232788
],
[
0.6246650218963623,
0.8123325109481812,
0.8333333134651184
],
[
0.18348300457000732,
0.18348300457000732,
0.6666666865348816
],
[
0.5,
0.5,
0.9703583121299744
],
[
0.8165169954299927,
0.8165169954299927,
0.6666666865348816
],
[
0.3937149941921234,
0.6062849760055542,
0.6666666865348816
],
[
0.7874299883842468,
0.3937149941921234,
0.3333333432674408
],
[
0.5,
0,
0.30369165539741516
],
[
0,
0.5,
0.029641667380928993
],
[
0.18348300457000732,
0,
0
],
[
0.3753350079059601,
0.18766750395298004,
0.8333333134651184
],
[
0,
0.18348300457000732,
0.3333333432674408
],
[
0.6062849760055542,
0.21256999671459198,
0
],
[
0.8165169954299927,
0,
0
],
[
0.5,
0.5,
0.36297500133514404
],
[
0,
0.5,
0.637024998664856
],
[
0.5,
0,
0.6963083148002625
],
[
0.21256999671459198,
0.6062849760055542,
0.3333333432674408
],
[
0.8123325109481812,
0.6246650218963623,
0.5
],
[
0.18766750395298004,
0.3753350079059601,
0.5
],
[
0.6062849760055542,
0.3937149941921234,
0.6666666865348816
],
[
0,
0.8165169954299927,
0.3333333432674408
],
[
0.3937149941921234,
0.7874299883842468,
0
],
[
0.8123325109481812,
0.18766750395298004,
0.1666666716337204
],
[
0.18766750395298004,
0.8123325109481812,
0.1666666716337204
]
] |
{
"a": 6.866243839263916,
"b": 6.866243839263916,
"c": 13.588059425354004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 181
|
SiO2
|
general_inorganic
| false
| null | 3.5601
| 0.280618
| -2.992213
| false
|
[
"oxide",
"silicate"
] | null |
mp-1017
|
[
"O",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
8,
8
] | 8
| 2
|
[
[
0,
0.6605668663978577,
0.5
],
[
0,
0.3394331634044647,
0
],
[
0.6605668663978577,
0.6605668663978577,
0
],
[
0.6605668663978577,
0,
0.5
],
[
0.3394331634044647,
0.3394331634044647,
0.5
],
[
0.3394331634044647,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.649986267089844,
"b": 5.649986267089844,
"c": 5.193913459777832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Zr3O
|
hard_negative
| false
| null | 0
| 0.007424
| -1.538736
| true
|
[
"oxide",
"metallic"
] | null |
mp-1079760
|
[
"N",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
7,
7
] | 8
| 2
|
[
[
0.3313870131969452,
0,
0.5
],
[
0,
0.3313870131969452,
0.5
],
[
0.6686130166053772,
0.6686130166053772,
0.5
],
[
0.6686130166053772,
0,
0
],
[
0,
0.6686130166053772,
0
],
[
0.3313870131969452,
0.3313870131969452,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.136828422546387,
"b": 5.136828422546387,
"c": 4.792189121246338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Pd3N
|
hard_negative
| false
| null | 0
| 0.230785
| 0.230785
| true
|
[
"metallic"
] | null |
mp-1080698
|
[
"B",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
5,
5
] | 8
| 2
|
[
[
0.3062579929828644,
0,
0.5
],
[
0,
0.3062579929828644,
0.5
],
[
0.6937419772148132,
0.6937419772148132,
0.5
],
[
0.6937419772148132,
0,
0
],
[
0,
0.6937419772148132,
0
],
[
0.3062579929828644,
0.3062579929828644,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.733026504516602,
"b": 4.733026504516602,
"c": 4.3565568923950195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Fe3B
|
hard_negative
| false
| null | 0
| 0.261375
| 0.030755
| true
|
[
"metallic"
] | null |
mp-1102877
|
[
"Pd",
"Pr"
] |
[
59,
59,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3222149908542633,
0.3222149908542633,
0.5
],
[
0.6777849793434143,
0,
0.5
],
[
0,
0.6777849793434143,
0.5
],
[
0.6777849793434143,
0.6777849793434143,
0
],
[
0.3222149908542633,
0,
0
],
[
0,
0.3222149908542633,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 5.104624271392822,
"b": 5.104624271392822,
"c": 9.43055248260498,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
PrPd5
|
hard_negative
| false
| null | 0
| 0.039869
| -0.465685
| true
|
[
"metallic"
] | null |
mp-1190357
|
[
"Al",
"Sm"
] |
[
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0.6666666865348816,
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0.14944499731063843
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[
0.3333333432674408,
0.6666666865348816,
0.8505550026893616
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0.3333333432674408,
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0.6666666865348816,
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0.3505550026893616
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0.3417620062828064,
0,
0
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[
0,
0.3417620062828064,
0
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[
0.6582379937171936,
0.6582379937171936,
0
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[
0.6582379937171936,
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0.5
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[
0,
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0.5
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0.3417620062828064,
0.3417620062828064,
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0.6696040034294128,
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[
0.33039599657058716,
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0.75
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0.834801971912384,
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0.75
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[
0.16519799828529358,
0.33039599657058716,
0.25
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0.16519799828529358,
0.834801971912384,
0.25
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[
0.6696040034294128,
0.834801971912384,
0.25
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[
0,
0,
0.38443300127983093
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[
0,
0,
0.6155670285224915
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[
0,
0,
0.8844329714775085
],
[
0,
0,
0.11556699872016907
]
] |
{
"a": 5.448434352874756,
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"c": 17.855119705200195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
SmAl5
|
hard_negative
| false
| null | 0
| 0.048398
| -0.28123
| true
|
[
"metallic"
] | null |
mp-1190767
|
[
"F",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0,
0.6698830127716064,
0
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[
0.33011698722839355,
0.33011698722839355,
0
],
[
0.6698830127716064,
0,
0
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[
0,
0.33011698722839355,
0.5
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[
0.6698830127716064,
0.6698830127716064,
0.5
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[
0.33011698722839355,
0,
0.5
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[
0.33925101161003113,
0.9900090098381042,
0.8346030116081238
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[
0.009991000406444073,
0.3492420017719269,
0.8346030116081238
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[
0.6507580280303955,
0.6607490181922913,
0.8346030116081238
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[
0.3492420017719269,
0.009991000406444073,
0.16539700329303741
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0.6607490181922913,
0.6507580280303955,
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[
0.9900090098381042,
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[
0.6607490181922913,
0.009991000406444073,
0.3346030116081238
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[
0.9900090098381042,
0.6507580280303955,
0.3346030116081238
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[
0.3492420017719269,
0.33925101161003113,
0.3346030116081238
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[
0.6507580280303955,
0.9900090098381042,
0.6653969883918762
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[
0.33925101161003113,
0.3492420017719269,
0.6653969883918762
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[
0.009991000406444073,
0.6607490181922913,
0.6653969883918762
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[
0.6666666865348816,
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[
0.3333333432674408,
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0.022877000272274017
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[
0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
0.5228769779205322
],
[
0,
0,
0.75
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[
0,
0,
0.25
]
] |
{
"a": 7.157001972198486,
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"c": 7.147110939025879,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
PrF3
|
general_inorganic
| false
| null | 5.456
| 0.165517
| -4.271452
| false
|
[
"halide"
] | null |
mp-1191157
|
[
"F",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0,
0.6694669723510742,
0
],
[
0.3305329978466034,
0.3305329978466034,
0
],
[
0.6694669723510742,
0,
0
],
[
0,
0.3305329978466034,
0.5
],
[
0.6694669723510742,
0.6694669723510742,
0.5
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[
0.3305329978466034,
0,
0.5
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[
0.3401930034160614,
0.992542028427124,
0.8339539766311646
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[
0.007457999978214502,
0.34765100479125977,
0.8339539766311646
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[
0.6523489952087402,
0.659807026386261,
0.8339539766311646
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[
0.34765100479125977,
0.007457999978214502,
0.16604599356651306
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[
0.659807026386261,
0.6523489952087402,
0.16604599356651306
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[
0.992542028427124,
0.3401930034160614,
0.16604599356651306
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[
0.659807026386261,
0.007457999978214502,
0.33395400643348694
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[
0.992542028427124,
0.6523489952087402,
0.33395400643348694
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[
0.34765100479125977,
0.3401930034160614,
0.33395400643348694
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[
0.6523489952087402,
0.992542028427124,
0.6660460233688354
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[
0.3401930034160614,
0.34765100479125977,
0.6660460233688354
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[
0.007457999978214502,
0.659807026386261,
0.6660460233688354
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[
0.6666666865348816,
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0.9839609861373901
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[
0.3333333432674408,
0.6666666865348816,
0.01603900082409382
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[
0.3333333432674408,
0.6666666865348816,
0.48396098613739014
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[
0.6666666865348816,
0.3333333432674408,
0.5160390138626099
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 7.113415718078613,
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"c": 7.082529067993164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
NdF3
|
general_inorganic
| false
| null | 5.6372
| 0.237574
| -4.214792
| false
|
[
"halide"
] | null |
mp-1205986
|
[
"N",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
7,
7
] | 8
| 2
|
[
[
0,
0.6763458847999573,
0.5
],
[
0.3236541152000427,
0.3236541152000427,
0.5
],
[
0,
0.3236541152000427,
0
],
[
0.6763458847999573,
0,
0.5
],
[
0.6763458847999573,
0.6763458847999573,
0
],
[
0.3236541152000427,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.541672229766846,
"b": 4.541672229766846,
"c": 4.275536060333252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Co3N
|
hard_negative
| false
| null | 0
| 0.159141
| 0.159141
| true
|
[
"metallic"
] | null |
mp-13154
|
[
"C",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
6,
6
] | 8
| 2
|
[
[
0,
0.6838252544403076,
0.5
],
[
0,
0.3161747455596924,
0
],
[
0.6838252544403076,
0.6838252544403076,
0
],
[
0.6838252544403076,
0,
0.5
],
[
0.3161747455596924,
0.3161747455596924,
0.5
],
[
0.3161747455596924,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.661934852600098,
"b": 4.661934852600098,
"c": 4.31826639175415,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Fe3C
|
hard_negative
| false
| null | 0
| 0.05636
| 0.05636
| true
|
[
"metallic"
] | null |
mp-1804
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
7,
7
] | 8
| 2
|
[
[
0.6783943772315979,
0.6783943772315979,
0
],
[
0,
0.6783943772315979,
0.5
],
[
0.6783943772315979,
0,
0.5
],
[
0.3216056227684021,
0.3216056227684021,
0.5
],
[
0,
0.3216056227684021,
0
],
[
0.3216056227684021,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.68142032623291,
"b": 4.68142032623291,
"c": 4.299767017364502,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Fe3N
|
hard_negative
| false
| null | 0
| 0
| -0.157779
| true
|
[
"metallic"
] | null |
mp-2011351
|
[
"F",
"Mn"
] |
[
25,
25,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.35962679982185364,
0.35962679982185364,
0
],
[
0.35962679982185364,
0,
0.5
],
[
0.6403732299804688,
0.6403732299804688,
0.5
],
[
0.6403732299804688,
0,
0
],
[
0,
0.6403732299804688,
0
],
[
0,
0.35962679982185364,
0.5
]
] |
{
"a": 4.823581218719482,
"b": 4.823581218719482,
"c": 4.59122896194458,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
MnF3
|
hard_negative
| false
| null | 0
| 0.029108
| -2.816022
| true
|
[
"halide",
"metallic"
] | null |
mp-2033
|
[
"N",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
7,
7
] | 8
| 2
|
[
[
0,
0.6722354292869568,
0.5
],
[
0,
0.3277646005153656,
0
],
[
0.6722354292869568,
0.6722354292869568,
0
],
[
0.6722354292869568,
0,
0.5
],
[
0.3277646005153656,
0.3277646005153656,
0.5
],
[
0.3277646005153656,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.5797247886657715,
"b": 4.5797247886657715,
"c": 4.228914260864258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Ni3N
|
hard_negative
| false
| null | 0
| 0.014725
| 0.014725
| true
|
[
"metallic"
] | null |
mp-30337
|
[
"Al",
"W"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74
] | 12
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.33748742938041687,
0.33748742938041687,
0
],
[
0,
0.33748742938041687,
0.5
],
[
0.33748742938041687,
0,
0.5
],
[
0.6625125408172607,
0,
0
],
[
0,
0.6625125408172607,
0
],
[
0.6625125408172607,
0.6625125408172607,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.863709926605225,
"b": 4.863709926605225,
"c": 8.832173347473145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Al5W
|
hard_negative
| false
| null | 0
| 0
| -0.189167
| true
|
[
"metallic"
] | null |
mp-559091
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9371258020401001
],
[
0.6666666865348816,
0.3333333432674408,
0.5628741979598999
],
[
0.3333333432674408,
0.6666666865348816,
0.0628741979598999
],
[
0.3333333432674408,
0.6666666865348816,
0.4371258020401001
],
[
0,
0.42125874757766724,
0
],
[
0.42125874757766724,
0.42125874757766724,
0.5
],
[
0.5787412524223328,
0,
0.5
],
[
0.5787412524223328,
0.5787412524223328,
0
],
[
0,
0.5787412524223328,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.42125874757766724,
0,
0
]
] |
{
"a": 5.069073677062988,
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"c": 8.558488845825195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
SiO2
|
general_inorganic
| false
| null | 5.4377
| 0.011257
| -3.261574
| false
|
[
"oxide",
"silicate"
] | null |
mp-568607
|
[
"Al",
"Mo"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42
] | 12
| 2
|
[
[
0.6626557111740112,
0,
0
],
[
0,
0.6626557111740112,
0
],
[
0.6626557111740112,
0.6626557111740112,
0.5
],
[
0,
0,
0.75
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[
0.3373442590236664,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3373442590236664,
0.3373442590236664,
0
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0.3373442590236664,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.867612361907959,
"b": 4.867612361907959,
"c": 8.831228256225586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
Al5Mo
|
hard_negative
| false
| null | 0
| 0
| -0.276002
| true
|
[
"metallic"
] | null |
mp-9761
|
[
"O",
"Re"
] |
[
75,
75,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0.3730723261833191,
0
],
[
0.6269276738166809,
0,
0.5
],
[
0,
0.6269276738166809,
0.5
],
[
0.3730723261833191,
0,
0
],
[
0.6269276738166809,
0.6269276738166809,
0
],
[
0.3730723261833191,
0.3730723261833191,
0.5
]
] |
{
"a": 4.867672443389893,
"b": 4.867672443389893,
"c": 4.468599796295166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 182
|
ReO3
|
hard_negative
| false
| null | 0
| 0.106826
| -2.027663
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182980
|
[
"Ag",
"I"
] |
[
47,
53
] | 2
| 2
|
[
[
0,
0,
0.9975069761276245
],
[
0,
0,
0.6724929809570312
]
] |
{
"a": 10.358830451965332,
"b": 10.358830451965332,
"c": 7.883519172668457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 183
|
AgI
|
general_inorganic
| false
| null | 1.8797
| 0.823621
| 0.355861
| false
|
[
"halide"
] | null |
mp-1216890
|
[
"Ti",
"Ni"
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[
22,
22,
22,
28,
28,
28
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| 2
|
[
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{
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"gamma": 120
}
| 183
|
TiNi
|
hard_negative
| false
| null | 0
| 0.29646
| -0.099395
| true
|
[
"metallic"
] | null |
mp-1227946
|
[
"Ga",
"Ba"
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[
56,
31,
31
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| 2
|
[
[
0,
0,
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{
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}
| 183
|
BaGa2
|
hard_negative
| false
| null | 0
| 0.001087
| -0.462223
| true
|
[
"metallic"
] | null |
mp-680343
|
[
"Te",
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{
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}
| 183
|
Ta21Te13
|
hard_negative
| false
| null | 0
| 0
| -0.407816
| true
|
[
"metallic"
] | null |
mp-1101228
|
[
"F",
"V"
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[
23,
23,
23,
23,
9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22
| 2
|
[
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] |
{
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}
| 185
|
V2F9
|
general_inorganic
| false
| null | 0.6412
| 0.065016
| -2.865299
| false
|
[
"halide"
] | null |
mp-1105976
|
[
"Li",
"B"
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] | 20
| 2
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| 185
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As2Pd5
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mp-1330336
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| 185
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WO3
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mp-1330490
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| 185
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CrO3
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hard_negative
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mp-1337236
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| 185
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TeO3
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mp-1369275
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| 185
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MoO3
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hard_negative
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mp-16316
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| 185
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Co5As2
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mp-17783
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79,
79,
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79,
79,
79
] | 24
| 2
|
[
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{
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}
| 185
|
Mg3Au
|
hard_negative
| false
| null | 0
| 0
| -0.39261
| true
|
[
"metallic"
] | null |
mp-18299
|
[
"F",
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[
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{
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| 185
|
UF3
|
general_inorganic
| false
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| 0
| -3.992618
| false
|
[
"halide"
] | null |
mp-18511
|
[
"F",
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[
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9,
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9,
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] | 24
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[
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{
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| 185
|
NdF3
|
general_inorganic
| false
| null | 7.8031
| 0.001485
| -4.450881
| false
|
[
"halide"
] | null |
mp-18707
|
[
"Mg",
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[
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78,
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78
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|
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{
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| 185
|
Mg3Pt
|
hard_negative
| false
| null | 0
| 0
| -0.561763
| true
|
[
"metallic"
] | null |
mp-18712
|
[
"Mg",
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[
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12,
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12,
12,
46,
46,
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46,
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46
] | 24
| 2
|
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{
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| 185
|
Mg3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.398732
| true
|
[
"metallic"
] | null |
mp-30370
|
[
"Cd",
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[
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48,
48,
79,
79,
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] | 24
| 2
|
[
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{
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}
| 185
|
Cd3Au
|
hard_negative
| false
| null | 0
| 0
| -0.159891
| true
|
[
"metallic"
] | null |
mp-31286
|
[
"K",
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[
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19,
83,
83,
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] | 24
| 2
|
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[
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] |
{
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}
| 185
|
K3Bi
|
hard_negative
| false
| null | 0.0247
| 0
| -0.501223
| false
| null | null |
mp-3216237
|
[
"S",
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] | 30
| 2
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0.3333333432674408,
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[
0,
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0.5459181070327759
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[
0,
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0.3431585729122162
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[
0.6666666865348816,
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[
0,
0,
0.045918114483356476
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[
0.6988481879234314,
0.6988481879234314,
0.4481829106807709
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0.6988481879234314,
0,
0.9481828808784485
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[
0.335507333278656,
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[
0,
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[
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[
0.6319037675857544,
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[
0.664492666721344,
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[
0.3680962026119232,
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],
[
0,
0.301151841878891,
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[
0,
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],
[
0.6319037675857544,
0,
0.6050468683242798
],
[
0.664492666721344,
0,
0.2748219072818756
],
[
0.301151841878891,
0,
0.4481829106807709
],
[
0.301151841878891,
0.301151841878891,
0.9481828808784485
],
[
0,
0.3680962026119232,
0.10504686087369919
],
[
0,
0.664492666721344,
0.2748219072818756
],
[
0,
0.6319037675857544,
0.6050468683242798
],
[
0.335507333278656,
0,
0.774821937084198
]
] |
{
"a": 6.747389316558838,
"b": 6.747389316558838,
"c": 18.38679313659668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 185
|
Yb2S3
|
general_inorganic
| false
| null | 2.8164
| 0.001944
| -2.329749
| false
|
[
"sulfide"
] | null |
mp-542220
|
[
"As",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
33,
33,
33,
33,
33,
33
] | 24
| 2
|
[
[
0.6295287609100342,
0,
0.5098390579223633
],
[
0.6295287609100342,
0.6295287609100342,
0.009839080274105072
],
[
0,
0.3704712390899658,
0.009839080274105072
],
[
0,
0.6295287609100342,
0.5098390579223633
],
[
0.3704712390899658,
0.3704712390899658,
0.5098390579223633
],
[
0.3704712390899658,
0,
0.009839080274105072
],
[
0.7101331353187561,
0,
0.1793767809867859
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[
0.7101331353187561,
0.7101331353187561,
0.6793767809867859
],
[
0,
0.2898668944835663,
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[
0,
0.7101331353187561,
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[
0.2898668944835663,
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0.6793767809867859
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[
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[
0,
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0.6666666865348816,
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[
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],
[
0.6666666865348816,
0.3333333432674408,
0.7907662987709045
],
[
0.3333333432674408,
0.6666666865348816,
0.29076626896858215
],
[
0,
0.32677704095840454,
0.345511794090271
],
[
0.6732229590415955,
0,
0.845511794090271
],
[
0.32677704095840454,
0.32677704095840454,
0.845511794090271
],
[
0.6732229590415955,
0.6732229590415955,
0.345511794090271
],
[
0.32677704095840454,
0,
0.345511794090271
],
[
0,
0.6732229590415955,
0.845511794090271
]
] |
{
"a": 10.858302116394043,
"b": 10.858302116394043,
"c": 11.292173385620117,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 185
|
Cs3As
|
hard_negative
| false
| null | 0
| 0
| -0.215696
| true
|
[
"metallic"
] | null |
mp-542429
|
[
"Mg",
"Rh"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0,
0,
0.3154197037220001
],
[
0,
0,
0.8154196739196777
],
[
0.3333333432674408,
0.6666666865348816,
0.20288273692131042
],
[
0.6666666865348816,
0.3333333432674408,
0.702882707118988
],
[
0.3333333432674408,
0.6666666865348816,
0.702882707118988
],
[
0.6666666865348816,
0.3333333432674408,
0.20288273692131042
],
[
0.28331494331359863,
0.28331494331359863,
0.5773053169250488
],
[
0,
0.28331494331359863,
0.07730533927679062
],
[
0.28331494331359863,
0,
0.07730533927679062
],
[
0.7166850566864014,
0,
0.5773053169250488
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[
0,
0.7166850566864014,
0.5773053169250488
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[
0.7166850566864014,
0.7166850566864014,
0.07730533927679062
],
[
0.6248303055763245,
0.6248303055763245,
0.4194539189338684
],
[
0,
0.6248303055763245,
0.9194539189338684
],
[
0.6248303055763245,
0,
0.9194539189338684
],
[
0.37516966462135315,
0,
0.4194539189338684
],
[
0,
0.37516966462135315,
0.4194539189338684
],
[
0.37516966462135315,
0.37516966462135315,
0.9194539189338684
],
[
0.32743242383003235,
0.32743242383003235,
0.24767833948135376
],
[
0,
0.32743242383003235,
0.7476783394813538
],
[
0.32743242383003235,
0,
0.7476783394813538
],
[
0.6725675463676453,
0,
0.24767833948135376
],
[
0,
0.6725675463676453,
0.24767833948135376
],
[
0.6725675463676453,
0.6725675463676453,
0.7476783394813538
]
] |
{
"a": 7.883285999298096,
"b": 7.883285999298096,
"c": 8.207113265991211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 185
|
Mg3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.330331
| true
|
[
"metallic"
] | null |
mp-568419
|
[
"Mg",
"Ir"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.3695274293422699,
0,
0.9112924933433533
],
[
0.3333333432674408,
0.6666666865348816,
0.6996122002601624
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[
0,
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0.8065943717956543
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[
0,
0.3695274293422699,
0.9112924933433533
],
[
0.6666666865348816,
0.3333333432674408,
0.19961223006248474
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[
0.7109438180923462,
0,
0.07089024037122726
],
[
0.6304725408554077,
0.6304725408554077,
0.9112924933433533
],
[
0.3333333432674408,
0.6666666865348816,
0.19961223006248474
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[
0.3695274293422699,
0.3695274293422699,
0.4112924635410309
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[
0.2890562117099762,
0,
0.5708902478218079
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[
0.6304725408554077,
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0.4112924635410309
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0.2890562117099762,
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[
0,
0.7109438180923462,
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[
0,
0.2890562117099762,
0.5708902478218079
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[
0.7109438180923462,
0.7109438180923462,
0.5708902478218079
],
[
0,
0.6304725408554077,
0.4112924635410309
],
[
0,
0,
0.3065943717956543
],
[
0.6666666865348816,
0.3333333432674408,
0.6996122002601624
],
[
0.32855191826820374,
0.32855191826820374,
0.7401763796806335
],
[
0.6714480519294739,
0.6714480519294739,
0.24017636477947235
],
[
0.32855191826820374,
0,
0.24017636477947235
],
[
0.6714480519294739,
0,
0.7401763796806335
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[
0,
0.6714480519294739,
0.7401763796806335
],
[
0,
0.32855191826820374,
0.24017636477947235
]
] |
{
"a": 7.8581156730651855,
"b": 7.8581156730651855,
"c": 8.171675682067871,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 185
|
Mg3Ir
|
hard_negative
| false
| null | 0
| 0
| -0.321416
| true
|
[
"metallic"
] | null |
mp-569451
|
[
"Pd",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 42
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.2899223566055298
],
[
0.3333333432674408,
0.6666666865348816,
0.7899223566055298
],
[
0.3310542106628418,
0.3310542106628418,
0.016903050243854523
],
[
0,
0.6689457893371582,
0.016903050243854523
],
[
0,
0,
0.7432702779769897
],
[
0,
0,
0.24327026307582855
],
[
0.6689457893371582,
0.6689457893371582,
0.5169030427932739
],
[
0.3310542106628418,
0,
0.5169030427932739
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[
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0.3310542106628418,
0.5169030427932739
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0.6666666865348816,
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0.7899223566055298
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[
0.6689457893371582,
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0.016903050243854523
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[
0.3333333432674408,
0.6666666865348816,
0.2899223566055298
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[
0.6272498965263367,
0.6272498965263367,
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],
[
0.6292207837104797,
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0.21302242577075958
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[
0.3333333432674408,
0.6666666865348816,
0.08929519355297089
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[
0.7380794286727905,
0.7380794286727905,
0.11486800760030746
],
[
0.30979418754577637,
0,
0.32224559783935547
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[
0.30979418754577637,
0.30979418754577637,
0.8222455978393555
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[
0.6666666865348816,
0.3333333432674408,
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[
0.26192060112953186,
0,
0.11486800760030746
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[
0.26192060112953186,
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0.6148679852485657
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[
0.37275007367134094,
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0.4237588346004486
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[
0,
0.30979418754577637,
0.32224559783935547
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[
0,
0.37275007367134094,
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],
[
0.6902058124542236,
0.6902058124542236,
0.32224559783935547
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[
0.37077921628952026,
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0.7130224108695984
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[
0,
0.6272498965263367,
0.4237588346004486
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[
0.6666666865348816,
0.3333333432674408,
0.5892952084541321
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[
0.6292207837104797,
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[
0,
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0.9436895847320557
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[
0.7380794286727905,
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[
0,
0.7380794286727905,
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[
0.3333333432674408,
0.6666666865348816,
0.5892952084541321
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[
0.6902058124542236,
0,
0.8222455978393555
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[
0.6272498965263367,
0,
0.4237588346004486
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[
0,
0,
0.44368961453437805
],
[
0.37077921628952026,
0.37077921628952026,
0.21302242577075958
],
[
0.37275007367134094,
0,
0.9237588047981262
],
[
0,
0.6292207837104797,
0.21302242577075958
],
[
0,
0.37077921628952026,
0.7130224108695984
],
[
0,
0.6902058124542236,
0.8222455978393555
],
[
0,
0.26192060112953186,
0.11486800760030746
]
] |
{
"a": 7.665940284729004,
"b": 7.665940284729004,
"c": 14.032085418701172,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 185
|
Sb2Pd5
|
hard_negative
| false
| null | 0
| 0.001126
| -0.446074
| true
|
[
"metallic"
] | null |
mp-655
|
[
"Na",
"As"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
33,
33,
33,
33,
33,
33
] | 24
| 2
|
[
[
0,
0,
0.792315661907196
],
[
0,
0,
0.29231563210487366
],
[
0.6666666865348816,
0.3333333432674408,
0.2284047156572342
],
[
0.3333333432674408,
0.6666666865348816,
0.728404700756073
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[
0.6666666865348816,
0.3333333432674408,
0.728404700756073
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[
0.3333333432674408,
0.6666666865348816,
0.2284047156572342
],
[
0.3009606599807739,
0,
0.581846296787262
],
[
0.3009606599807739,
0.3009606599807739,
0.08184626698493958
],
[
0,
0.6990393400192261,
0.08184626698493958
],
[
0,
0.3009606599807739,
0.581846296787262
],
[
0.6990393400192261,
0.6990393400192261,
0.581846296787262
],
[
0.6990393400192261,
0,
0.08184626698493958
],
[
0.36125844717025757,
0,
0.9192696809768677
],
[
0.36125844717025757,
0.36125844717025757,
0.41926971077919006
],
[
0,
0.6387415528297424,
0.41926971077919006
],
[
0,
0.36125844717025757,
0.9192696809768677
],
[
0.6387415528297424,
0.6387415528297424,
0.9192696809768677
],
[
0.6387415528297424,
0,
0.41926971077919006
],
[
0.6692582964897156,
0,
0.7507750988006592
],
[
0.6692582964897156,
0.6692582964897156,
0.25077512860298157
],
[
0,
0.3307417035102844,
0.25077512860298157
],
[
0,
0.6692582964897156,
0.7507750988006592
],
[
0.3307417035102844,
0.3307417035102844,
0.7507750988006592
],
[
0.3307417035102844,
0,
0.25077512860298157
]
] |
{
"a": 8.722957611083984,
"b": 8.722957611083984,
"c": 8.937734603881836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 185
|
Na3As
|
hard_negative
| false
| null | 0.064
| 0
| -0.552974
| false
| null | null |
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