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-985280
|
[
"Co",
"Bi"
] |
[
27,
27,
27,
27,
27,
27,
83,
83
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8631680011749268,
"b": 3.8631680011749268,
"c": 7.523019790649414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Co3Bi
|
hard_negative
| false
| null | 0
| 0.426736
| 0.426736
| true
|
[
"metallic"
] | null |
mp-985286
|
[
"Mg",
"Ac"
] |
[
89,
89,
89,
89,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.84935462474823
],
[
0,
0,
0.1506453901529312
],
[
0.5,
0.5,
0.34935462474823
],
[
0.5,
0.5,
0.65064537525177
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.119386672973633,
"b": 4.119386672973633,
"c": 13.783019065856934,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ac2Mg
|
hard_negative
| false
| null | 0
| 0.032931
| -0.006999
| true
|
[
"metallic"
] | null |
mp-985295
|
[
"P",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
15,
15
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.081585884094238,
"b": 4.081585884094238,
"c": 8.393411636352539,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ag3P
|
hard_negative
| false
| null | 0
| 0.220112
| 0.205422
| true
|
[
"metallic"
] | null |
mp-985296
|
[
"Pd",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
46,
46
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.068848609924316,
"b": 4.068848609924316,
"c": 8.04090690612793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ag3Pd
|
hard_negative
| false
| null | 0
| 0
| -0.066776
| true
|
[
"metallic"
] | null |
mp-985299
|
[
"N",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
7,
7
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9267539978027344,
"b": 3.9267539978027344,
"c": 8.118304252624512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ag3N
|
hard_negative
| false
| null | 0
| 0.98054
| 0.98054
| true
|
[
"metallic"
] | null |
mp-985301
|
[
"Dy",
"Ac"
] |
[
89,
89,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.202427864074707,
"b": 5.202427864074707,
"c": 10.2641019821167,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AcDy3
|
hard_negative
| false
| null | 0
| 0.071244
| 0.071244
| true
|
[
"metallic"
] | null |
mp-985551
|
[
"Y",
"Ce"
] |
[
58,
58,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 5.022170066833496,
"b": 5.022170066833496,
"c": 9.967938423156738,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeY3
|
hard_negative
| false
| null | 0
| 0.092072
| 0.092072
| true
|
[
"metallic"
] | null |
mp-985557
|
[
"Ce",
"Dy"
] |
[
58,
58,
58,
58,
58,
58,
66,
66
] | 8
| 2
|
[
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.85438346862793,
"b": 4.85438346862793,
"c": 9.814126014709473,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ce3Dy
|
hard_negative
| false
| null | 0
| 0.09504
| 0.09504
| true
|
[
"metallic"
] | null |
mp-985564
|
[
"Tc",
"In"
] |
[
49,
49,
43,
43,
43,
43,
43,
43
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.8759100437164307,
"b": 3.8759100437164307,
"c": 8.460893630981445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
InTc3
|
hard_negative
| false
| null | 0
| 0.327466
| 0.327466
| true
|
[
"metallic"
] | null |
mp-985605
|
[
"Ni",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
28,
28
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.436287879943848,
"b": 6.436287879943848,
"c": 12.112345695495605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cs3Ni
|
hard_negative
| false
| null | 0
| 0.700977
| 0.700977
| true
|
[
"metallic"
] | null |
mp-990
|
[
"Ho",
"Au"
] |
[
67,
67,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16458676755428314
],
[
0,
0,
0.33541324734687805
],
[
0,
0,
0.6645867824554443
],
[
0.5,
0.5,
0.8354132175445557
]
] |
{
"a": 3.7034592628479004,
"b": 3.7034592628479004,
"c": 8.970449447631836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoAu2
|
hard_negative
| false
| null | 0
| 0
| -0.959798
| true
|
[
"metallic"
] | null |
mp-9908
|
[
"Sb",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0.5,
0.8195517659187317
],
[
0,
0,
0.6804482340812683
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.3195517361164093
],
[
0.5,
0.5,
0.1804482489824295
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.8660832643508911
],
[
0.5,
0.5,
0.6339167356491089
],
[
0.5,
0.5,
0.3660832643508911
],
[
0,
0,
0.1339167356491089
]
] |
{
"a": 5.26976203918457,
"b": 5.26976203918457,
"c": 19.07594871520996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba2Sb
|
hard_negative
| false
| null | 0
| 0.025836
| -0.924349
| true
|
[
"metallic"
] | null |
mp-9925
|
[
"Ca",
"Sb"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0.5,
0.6754799485206604
],
[
0.5,
0,
0
],
[
0,
0,
0.8245200514793396
],
[
0,
0.5,
0
],
[
0,
0,
0.1754799634218216
],
[
0,
0.5,
0.5
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[
0.5,
0.5,
0.3245200216770172
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.8646039366722107
],
[
0,
0,
0.6353960633277893
],
[
0,
0,
0.3646039366722107
],
[
0.5,
0.5,
0.1353960633277893
]
] |
{
"a": 4.756646633148193,
"b": 4.756646633148193,
"c": 16.786399841308594,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca2Sb
|
hard_negative
| false
| null | 0
| 0
| -0.945408
| true
|
[
"metallic"
] | null |
mp-999204
|
[
"Al",
"Sc"
] |
[
21,
21,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 4.025589942932129,
"b": 4.025589942932129,
"c": 8.846391677856445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScAl3
|
hard_negative
| false
| null | 0
| 0.093186
| -0.385942
| true
|
[
"metallic"
] | null |
mp-999391
|
[
"Fe",
"Nb"
] |
[
41,
41,
26,
26,
26,
26,
26,
26
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.571974039077759,
"b": 3.571974039077759,
"c": 8.2879638671875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbFe3
|
hard_negative
| false
| null | 0
| 0.130675
| 0.02958
| true
|
[
"metallic"
] | null |
mp-999392
|
[
"Cr",
"Nb"
] |
[
41,
41,
24,
24,
24,
24,
24,
24
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
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0,
0.5,
0.25
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0.5,
0,
0.25
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[
0,
0,
0.5
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
]
] |
{
"a": 3.506930112838745,
"b": 3.506930112838745,
"c": 8.910566329956055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbCr3
|
hard_negative
| false
| null | 0
| 0.381342
| 0.381342
| true
|
[
"metallic"
] | null |
mp-999394
|
[
"Ni",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
28,
28
] | 8
| 2
|
[
[
0.5,
0.5,
0
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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0,
0,
0.5
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9672179222106934,
"b": 3.9672179222106934,
"c": 8.444853782653809,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Nb3Ni
|
hard_negative
| false
| null | 0
| 0.213153
| 0.101471
| true
|
[
"metallic"
] | null |
mp-9994
|
[
"Ge",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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67,
67,
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67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
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32,
32,
32,
32,
32,
32,
32,
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32,
32,
32,
32,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 84
| 2
|
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{
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}
| 139
|
Ho11Ge10
|
hard_negative
| false
| null | 0
| 0.010867
| -0.836694
| true
|
[
"metallic"
] | null |
mp-999438
|
[
"Fe",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
26,
26
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| 2
|
[
[
0.5,
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0
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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0.75
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[
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0
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{
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"gamma": 90
}
| 139
|
Nb3Fe
|
hard_negative
| false
| null | 0
| 0.263578
| 0.209477
| true
|
[
"metallic"
] | null |
mp-999441
|
[
"Cr",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
24,
24
] | 8
| 2
|
[
[
0.5,
0.5,
0
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0.25
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[
0.5,
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0.25
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[
0,
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0
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[
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{
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}
| 139
|
Nb3Cr
|
hard_negative
| false
| null | 0
| 0.286742
| 0.286742
| true
|
[
"metallic"
] | null |
mp-999544
|
[
"Y",
"Ag"
] |
[
39,
39,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
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0
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[
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0.5
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0.5,
0.5,
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0,
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0.6706543564796448
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{
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}
| 139
|
YAg2
|
hard_negative
| false
| null | 0
| 0
| -0.320844
| true
|
[
"metallic"
] | null |
mp-1011709
|
[
"Se",
"Cs"
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[
55,
55,
55,
55,
55,
55,
55,
55,
34,
34,
34,
34
] | 12
| 2
|
[
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{
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}
| 14
|
Cs2Se
|
general_inorganic
| false
| null | 2.1827
| 0.004193
| -1.260837
| false
| null | null |
mp-10155
|
[
"P",
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[
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77
] | 12
| 2
|
[
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{
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}
| 14
|
P2Ir
|
general_inorganic
| false
| null | 0.6331
| 0
| -0.818362
| false
| null | null |
mp-1021522
|
[
"O",
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
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|
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{
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}
| 14
|
VO2
|
general_inorganic
| false
| null | 0.9877
| 0.075413
| -2.447056
| false
|
[
"oxide"
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mp-1043783
|
[
"O",
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 28
| 2
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[
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{
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}
| 14
|
Bi2O5
|
hard_negative
| false
| null | 0
| 0.204651
| -1.046575
| true
|
[
"oxide",
"metallic"
] | null |
mp-10487
|
[
"Rb",
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[
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37,
37,
37,
37,
37,
51,
51,
51,
51,
51,
51,
51,
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] | 16
| 2
|
[
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{
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"b": 7.2217326164245605,
"c": 13.964629173278809,
"alpha": 90,
"beta": 114.10619354248047,
"gamma": 90
}
| 14
|
RbSb
|
general_inorganic
| false
| null | 0.7347
| 0
| -0.515136
| false
| null | null |
mp-1073642
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.9149249792098999,
0.058619000017642975,
0.7511330246925354
],
[
0.0850749984383583,
0.9413809776306152,
0.248867005109787
],
[
0.4149250090122223,
0.4413810074329376,
0.7511330246925354
],
[
0.5850750207901001,
0.5586190223693848,
0.248867005109787
],
[
0.6826030015945435,
0.5203289985656738,
0.553400993347168
],
[
0.6481930017471313,
0.9441329836845398,
0.9476400017738342
],
[
0.35180699825286865,
0.05586700141429901,
0.05235999822616577
],
[
0.18260300159454346,
0.9796710014343262,
0.553400993347168
],
[
0.31739699840545654,
0.47967100143432617,
0.44659900665283203
],
[
0.14819300174713135,
0.5558670163154602,
0.9476400017738342
],
[
0.8518069982528687,
0.4441330134868622,
0.05235999822616577
],
[
0.8173969984054565,
0.020329000428318977,
0.44659900665283203
]
] |
{
"a": 6.444272041320801,
"b": 3.727674961090088,
"c": 9.799287796020508,
"alpha": 90,
"beta": 101.63416290283203,
"gamma": 90
}
| 14
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.167701
| 0.113402
| true
|
[
"metallic"
] | null |
mp-1074730
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.8202139735221863,
0.40031298995018005,
0.6925870180130005
],
[
0.6581100225448608,
0.7137439846992493,
0.0012379999971017241
],
[
0.17978599667549133,
0.5996869802474976,
0.3074130117893219
],
[
0.34189000725746155,
0.21374399960041046,
0.49876201152801514
],
[
0.34189000725746155,
0.28625598549842834,
0.9987620115280151
],
[
0.17978599667549133,
0.9003130197525024,
0.8074129819869995
],
[
0.6581100225448608,
0.7862560153007507,
0.5012379884719849
],
[
0.8202139735221863,
0.09968700259923935,
0.1925870031118393
],
[
0.6988310217857361,
0.05212999880313873,
0.7795019745826721
],
[
0.6988310217857361,
0.4478699862957001,
0.2795020043849945
],
[
0.3011690080165863,
0.9478700160980225,
0.2204979956150055
],
[
0.3011690080165863,
0.5521299839019775,
0.7204980254173279
]
] |
{
"a": 4.954729080200195,
"b": 7.263399124145508,
"c": 6.788809299468994,
"alpha": 90,
"beta": 91.75382232666016,
"gamma": 90
}
| 14
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.143731
| 0.035132
| true
|
[
"metallic"
] | null |
mp-1075786
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20
| 2
|
[
[
0.35473498702049255,
0.8662739992141724,
0.26030001044273376
],
[
0.6452649831771851,
0.36627399921417236,
0.23970000445842743
],
[
0.8246570229530334,
0.8866080045700073,
0.12604500353336334
],
[
0.17534300684928894,
0.3866080045700073,
0.37395501136779785
],
[
0.8246570229530334,
0.6133919954299927,
0.6260449886322021
],
[
0.25368601083755493,
0.6532599925994873,
0.008853999897837639
],
[
0.35473498702049255,
0.6337260007858276,
0.7602999806404114
],
[
0.6452649831771851,
0.13372600078582764,
0.7397000193595886
],
[
0.25368601083755493,
0.8467400074005127,
0.5088539719581604
],
[
0.17534300684928894,
0.11339200288057327,
0.8739550113677979
],
[
0.7463139891624451,
0.3467400074005127,
0.9911460280418396
],
[
0.7463139891624451,
0.1532599925994873,
0.4911459982395172
],
[
0.3382149934768677,
0.1403219997882843,
0.0766490027308464
],
[
0.6617850065231323,
0.6403220295906067,
0.423350989818573
],
[
0.10197000205516815,
0.42336300015449524,
0.1696150004863739
],
[
0.8980299830436707,
0.9233629703521729,
0.3303849995136261
],
[
0.3382149934768677,
0.3596780002117157,
0.576649010181427
],
[
0.6617850065231323,
0.8596779704093933,
0.923350989818573
],
[
0.10197000205516815,
0.07663699984550476,
0.6696149706840515
],
[
0.8980299830436707,
0.5766370296478271,
0.8303850293159485
]
] |
{
"a": 5.295121192932129,
"b": 5.361790180206299,
"c": 13.506951332092285,
"alpha": 90,
"beta": 97.91210174560547,
"gamma": 90
}
| 14
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.12245
| 0.024711
| true
|
[
"metallic"
] | null |
mp-1078607
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.5993649959564209,
0.6334459781646729,
0.9082340002059937
],
[
0.5993649959564209,
0.8665540218353271,
0.40823400020599365
],
[
0.4006350040435791,
0.36655399203300476,
0.09176599979400635
],
[
0.4006350040435791,
0.13344599306583405,
0.5917659997940063
],
[
0.16320499777793884,
0.6541979908943176,
0.37187299132347107
],
[
0.16320499777793884,
0.8458020091056824,
0.8718730211257935
],
[
0.8367949724197388,
0.3458020091056824,
0.6281269788742065
],
[
0.8367949724197388,
0.15419800579547882,
0.12812699377536774
]
] |
{
"a": 4.967207908630371,
"b": 8.945773124694824,
"c": 7.4464521408081055,
"alpha": 90,
"beta": 127.75129699707031,
"gamma": 90
}
| 14
|
BiSe
|
hard_negative
| false
| null | 0
| 0.168283
| -0.193448
| true
|
[
"metallic"
] | null |
mp-1078816
|
[
"N",
"S"
] |
[
16,
16,
16,
16,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.28220000863075256,
0.6972770094871521,
0.13214899599552155
],
[
0.7178000211715698,
0.3027229905128479,
0.8678510189056396
],
[
0.28220000863075256,
0.8027229905128479,
0.6321489810943604
],
[
0.7178000211715698,
0.1972769945859909,
0.36785098910331726
],
[
0.2733669877052307,
0.40279099345207214,
0.15366600453853607
],
[
0.7266330122947693,
0.5972089767456055,
0.8463339805603027
],
[
0.2733669877052307,
0.09720899909734726,
0.6536660194396973
],
[
0.7266330122947693,
0.9027910232543945,
0.3463340103626251
]
] |
{
"a": 3.1533350944519043,
"b": 5.03175687789917,
"c": 8.98896598815918,
"alpha": 90,
"beta": 91.61396789550781,
"gamma": 90
}
| 14
|
SN
|
hard_negative
| false
| null | 0
| 0.809026
| 0.809026
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1079128
|
[
"Cr",
"Bi"
] |
[
24,
24,
24,
24,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.7266290187835693,
0.07331199944019318,
0.6763539910316467
],
[
0.27337101101875305,
0.573311984539032,
0.8236460089683533
],
[
0.27337101101875305,
0.926688015460968,
0.32364600896835327
],
[
0.7266290187835693,
0.42668798565864563,
0.17635400593280792
],
[
0.7722150087356567,
0.7126110196113586,
0.5328519940376282
],
[
0.22778500616550446,
0.21261100471019745,
0.9671480059623718
],
[
0.22778500616550446,
0.28738901019096375,
0.4671480059623718
],
[
0.7722150087356567,
0.7873889803886414,
0.03285200148820877
]
] |
{
"a": 4.105555057525635,
"b": 7.56463098526001,
"c": 6.525308132171631,
"alpha": 90,
"beta": 90.22478485107422,
"gamma": 90
}
| 14
|
CrBi
|
hard_negative
| false
| null | 0
| 0.609436
| 0.609436
| true
|
[
"metallic"
] | null |
mp-1079139
|
[
"K",
"Co"
] |
[
19,
19,
19,
19,
19,
19,
27,
27
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5015289783477783,
0.7524750232696533,
0.12546199560165405
],
[
0.4984709918498993,
0.25247499346733093,
0.37453800439834595
],
[
0.4984709918498993,
0.24752500653266907,
0.874538004398346
],
[
0.5015289783477783,
0.7475249767303467,
0.625461995601654
],
[
0,
0,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 6.939830780029297,
"b": 9.809121131896973,
"c": 8.207883834838867,
"alpha": 90,
"beta": 106.2847671508789,
"gamma": 90
}
| 14
|
K3Co
|
hard_negative
| false
| null | 0
| 0.86849
| 0.86849
| true
|
[
"metallic"
] | null |
mp-1079710
|
[
"Mo",
"U"
] |
[
92,
92,
92,
92,
42,
42,
42,
42
] | 8
| 2
|
[
[
0.49616798758506775,
0.709958016872406,
0.6290540099143982
],
[
0.5038319826126099,
0.2099580019712448,
0.8709459900856018
],
[
0.5038319826126099,
0.2900420129299164,
0.3709459900856018
],
[
0.49616798758506775,
0.790041983127594,
0.129053995013237
],
[
0.9971179962158203,
0.6550430059432983,
0.12557899951934814
],
[
0.002882000058889389,
0.15504300594329834,
0.37442100048065186
],
[
0.002882000058889389,
0.34495699405670166,
0.8744210004806519
],
[
0.9971179962158203,
0.8449569940567017,
0.6255789995193481
]
] |
{
"a": 5.237616062164307,
"b": 2.916390895843506,
"c": 10.37181568145752,
"alpha": 90,
"beta": 110.91942596435547,
"gamma": 90
}
| 14
|
UMo
|
hard_negative
| false
| null | 0
| 0.250375
| 0.250375
| true
|
[
"metallic"
] | null |
mp-1079828
|
[
"C",
"Ir"
] |
[
77,
77,
6,
6,
6,
6,
6,
6,
6,
6
] | 10
| 2
|
[
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6921520233154297,
0.8306189775466919,
0.23505599796772003
],
[
0.3078480064868927,
0.3306190073490143,
0.2649439871311188
],
[
0.3078480064868927,
0.16938099265098572,
0.7649440169334412
],
[
0.6921520233154297,
0.6693810224533081,
0.7350559830665588
],
[
0.5480819940567017,
0.4201369881629944,
0.891871988773346
],
[
0.45191800594329834,
0.9201369881629944,
0.608128011226654
],
[
0.45191800594329834,
0.5798630118370056,
0.10812799632549286
],
[
0.5480819940567017,
0.07986299693584442,
0.39187198877334595
]
] |
{
"a": 4.147571086883545,
"b": 3.8212759494781494,
"c": 5.572939872741699,
"alpha": 90,
"beta": 99.6702651977539,
"gamma": 90
}
| 14
|
IrC4
|
hard_negative
| false
| null | 0
| 0.971452
| 0.971452
| true
|
[
"metallic"
] | null |
mp-1080262
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24
| 2
|
[
[
0.3727288842201233,
0.7687150239944458,
0.6556608080863953
],
[
0.6272711157798767,
0.2687150537967682,
0.8443391919136047
],
[
0.6272711157798767,
0.2312849462032318,
0.3443392217159271
],
[
0.3727288842201233,
0.7312849760055542,
0.15566077828407288
],
[
0.12796324491500854,
0.5290354490280151,
0.7813015580177307
],
[
0.8720367550849915,
0.02903543971478939,
0.7186984419822693
],
[
0.8720367550849915,
0.47096455097198486,
0.2186984270811081
],
[
0.12796324491500854,
0.9709645509719849,
0.2813015878200531
],
[
0.18693122267723083,
0.6255804896354675,
0.6486045122146606
],
[
0.8130687475204468,
0.12558050453662872,
0.8513954877853394
],
[
0.8130687475204468,
0.3744194805622101,
0.35139551758766174
],
[
0.18693122267723083,
0.8744195103645325,
0.14860449731349945
],
[
0.3060744106769562,
0.9042951464653015,
0.4727921187877655
],
[
0.6939256191253662,
0.4042951166629791,
0.0272078700363636
],
[
0.6939256191253662,
0.09570488333702087,
0.5272078514099121
],
[
0.3060744106769562,
0.5957048535346985,
0.9727921485900879
],
[
0.53659987449646,
0.5240744948387146,
0.7066551446914673
],
[
0.46340012550354004,
0.024074509739875793,
0.7933448553085327
],
[
0.46340012550354004,
0.475925475358963,
0.2933448255062103
],
[
0.53659987449646,
0.9759255051612854,
0.20665517449378967
],
[
0.9333641529083252,
0.6916371583938599,
0.7402000427246094
],
[
0.066635861992836,
0.19163712859153748,
0.7597999572753906
],
[
0.066635861992836,
0.3083628714084625,
0.25979992747306824
],
[
0.9333641529083252,
0.8083628416061401,
0.24020007252693176
]
] |
{
"a": 13.799629211425781,
"b": 7.841009616851807,
"c": 15.736668586730957,
"alpha": 90,
"beta": 122.34262084960938,
"gamma": 90
}
| 14
|
CeSe2
|
general_inorganic
| false
| null | 0.9448
| 0.532522
| -1.406607
| false
| null | null |
mp-1080303
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.2893179655075073,
0.4444912075996399,
0.6953192949295044
],
[
0.7106820344924927,
0.9444912075996399,
0.8046807050704956
],
[
0.7106820344924927,
0.5555087924003601,
0.3046806752681732
],
[
0.2893179655075073,
0.05550878122448921,
0.1953193098306656
],
[
0.0756828710436821,
0.1367538422346115,
0.8088873028755188
],
[
0.9243171215057373,
0.6367538571357727,
0.6911126971244812
],
[
0.9243171215057373,
0.8632461428642273,
0.1911126971244812
],
[
0.0756828710436821,
0.3632461726665497,
0.3088873028755188
],
[
0.4261881113052368,
0.7372020483016968,
0.9883285164833069
],
[
0.5738118886947632,
0.23720204830169678,
0.5116714835166931
],
[
0.5738118886947632,
0.2627979516983032,
0.011671509593725204
],
[
0.4261881113052368,
0.7627979516983032,
0.4883284866809845
]
] |
{
"a": 6.82359504699707,
"b": 7.191738128662109,
"c": 7.025926113128662,
"alpha": 90,
"beta": 101.17349243164062,
"gamma": 90
}
| 14
|
CeSe2
|
general_inorganic
| false
| null | 0.5052
| 0.046655
| -1.892473
| false
| null | null |
mp-1080632
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
58,
58,
58,
58,
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58,
58,
58,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
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34,
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34,
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34,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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34,
34,
34,
34,
34,
34,
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| 14
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CeSe2
|
general_inorganic
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mp-1080633
|
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| 14
|
CeSe2
|
general_inorganic
| false
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mp-1087509
|
[
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[
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| 14
|
P4Os
|
general_inorganic
| false
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| 0.017022
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| false
| null | null |
mp-1095335
|
[
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[
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| 2
|
[
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{
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}
| 14
|
MnS2
|
hard_negative
| false
| null | 0
| 0.301702
| -0.497801
| true
|
[
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mp-1095479
|
[
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[
64,
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16,
16,
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] | 12
| 2
|
[
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{
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| 14
|
GdS2
|
general_inorganic
| false
| null | 0.1922
| 0.005408
| -1.961995
| false
|
[
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mp-1095546
|
[
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[
75,
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| 2
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[
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] |
{
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}
| 14
|
ReO2
|
hard_negative
| false
| null | 0
| 0.076481
| -1.820843
| true
|
[
"oxide",
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mp-1095637
|
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mp-1096918
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0.5390937328338623
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[
0.13234438002109528,
0.21023991703987122,
0.05605579912662506
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[
0.35882553458213806,
0.06188974902033806,
0.9461159706115723
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[
0.7267181873321533,
0.23260274529457092,
0.692789614200592
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[
0.5428012609481812,
0.7348142862319946,
0.8124587535858154
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[
0.22671820223331451,
0.2673972547054291,
0.692789614200592
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[
0.3676556348800659,
0.7102399468421936,
0.9439442157745361
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[
0.9571987390518188,
0.23481431603431702,
0.18754121661186218
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[
0.7931643128395081,
0.4184303879737854,
0.29522907733917236
]
] |
{
"a": 13.812141418457031,
"b": 12.634542465209961,
"c": 15.654168128967285,
"alpha": 90,
"beta": 115.92347717285156,
"gamma": 90
}
| 14
|
Cu2Se
|
hard_negative
| false
| null | 0.0763
| 0.082634
| -0.075608
| false
| null | null |
mp-1101189
|
[
"F",
"V"
] |
[
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0,
0.5,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0,
0
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[
0.0408799983561039,
0.35588398575782776,
0.6651260256767273
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[
0.11546500027179718,
0.786378026008606,
0.583948016166687
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[
0.3812029957771301,
0.7249190211296082,
0.9047399759292603
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[
0.0408799983561039,
0.14411599934101105,
0.1651259958744049
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[
0.2508719861507416,
0.3679409921169281,
0.5019199848175049
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[
0.46307799220085144,
0.16637499630451202,
0.841234028339386
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[
0.11546500027179718,
0.713621973991394,
0.08394800126552582
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[
0.3812029957771301,
0.7750809788703918,
0.40474000573158264
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[
0.5369219779968262,
0.6663749814033508,
0.658765971660614
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[
0.2508719861507416,
0.1320589929819107,
0.0019199999514967203
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[
0.749127984046936,
0.8679410219192505,
0.9980800151824951
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[
0.46307799220085144,
0.3336249887943268,
0.3412339985370636
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[
0.6187970042228699,
0.22491900622844696,
0.5952600240707397
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[
0.884535014629364,
0.28637799620628357,
0.916051983833313
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[
0.5369219779968262,
0.8336250185966492,
0.1587660014629364
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[
0.749127984046936,
0.6320589780807495,
0.49807998538017273
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[
0.959119975566864,
0.8558840155601501,
0.8348739743232727
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[
0.6187970042228699,
0.27508100867271423,
0.09526000171899796
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[
0.884535014629364,
0.21362200379371643,
0.4160520136356354
],
[
0.959119975566864,
0.6441159844398499,
0.3348740041255951
]
] |
{
"a": 7.381221771240234,
"b": 5.1753411293029785,
"c": 10.197277069091797,
"alpha": 90,
"beta": 110.7238540649414,
"gamma": 90
}
| 14
|
VF5
|
general_inorganic
| false
| null | 2.7828
| 0.057393
| -2.783633
| false
|
[
"halide"
] | null |
mp-1101190
|
[
"F",
"V"
] |
[
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0.002355000004172325,
0.17275600135326385,
0.250575989484787
],
[
0.9976450204849243,
0.672756016254425,
0.24942399561405182
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[
0.002355000004172325,
0.32724401354789734,
0.7505760192871094
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[
0.9976450204849243,
0.827243983745575,
0.7494239807128906
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[
0.8300939798355103,
0.333297997713089,
0.8702110052108765
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[
0.24100899696350098,
0.9138699769973755,
0.35490500926971436
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[
0.23525500297546387,
0.43030399084091187,
0.35770300030708313
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[
0.7761800289154053,
0.8247730135917664,
0.8474799990653992
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[
0.22382000088691711,
0.32477301359176636,
0.6525200009346008
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[
0.7647449970245361,
0.9303039908409119,
0.14229699969291687
],
[
0.758991003036499,
0.4138700067996979,
0.14509500563144684
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[
0.16990600526332855,
0.8332980275154114,
0.6297889947891235
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[
0.8300939798355103,
0.166702002286911,
0.37021100521087646
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[
0.24100899696350098,
0.5861300230026245,
0.8549050092697144
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[
0.23525500297546387,
0.06969600170850754,
0.8577029705047607
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[
0.7761800289154053,
0.6752269864082336,
0.34747999906539917
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[
0.22382000088691711,
0.17522700130939484,
0.15252000093460083
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[
0.7647449970245361,
0.5696960091590881,
0.6422970294952393
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[
0.758991003036499,
0.08613000065088272,
0.6450949907302856
],
[
0.16990600526332855,
0.6667019724845886,
0.12978899478912354
]
] |
{
"a": 4.934712886810303,
"b": 6.176084995269775,
"c": 10.392179489135742,
"alpha": 90,
"beta": 114.13143157958984,
"gamma": 90
}
| 14
|
VF4
|
general_inorganic
| false
| null | 2.7491
| 0.045181
| -2.992281
| false
|
[
"halide"
] | null |
mp-1101458
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.74891597032547,
0.9983010292053223,
0.7522249817848206
],
[
0.74891597032547,
0.5016989707946777,
0.25222501158714294
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[
0.25108399987220764,
0.4983009994029999,
0.7477750182151794
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[
0.25108399987220764,
0.001699000014923513,
0.24777500331401825
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[
0.9102029800415039,
0.6978189945220947,
0.5938889980316162
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[
0.5885210037231445,
0.29518499970436096,
0.9152950048446655
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[
0.41147899627685547,
0.7951850295066833,
0.5847049951553345
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[
0.0897969976067543,
0.19781899452209473,
0.9061110019683838
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[
0.9102029800415039,
0.8021810054779053,
0.09388899803161621
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[
0.5885210037231445,
0.20481500029563904,
0.4152950048446655
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[
0.41147899627685547,
0.7048149704933167,
0.08470500260591507
],
[
0.0897969976067543,
0.3021810054779053,
0.4061110019683838
]
] |
{
"a": 6.539291858673096,
"b": 5.404085159301758,
"c": 6.5513834953308105,
"alpha": 90,
"beta": 109.31626892089844,
"gamma": 90
}
| 14
|
NdO2
|
hard_negative
| false
| null | 0
| 0.307038
| -2.85262
| true
|
[
"oxide",
"metallic"
] | null |
mp-1101783
|
[
"Ir",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
77,
77,
77,
77
] | 12
| 2
|
[
[
0.6532900929450989,
0.3602170944213867,
0.8257623910903931
],
[
0.3467099070549011,
0.8602170944213867,
0.6742376089096069
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[
0.3467099070549011,
0.6397829055786133,
0.17423757910728455
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[
0.6532900929450989,
0.13978290557861328,
0.32576242089271545
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[
0.8541861176490784,
0.6385576128959656,
0.6216084361076355
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[
0.14581391215324402,
0.13855762779712677,
0.8783915638923645
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[
0.14581391215324402,
0.36144235730171204,
0.3783915340900421
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[
0.8541861176490784,
0.8614423871040344,
0.12160845845937729
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[
0.7287343144416809,
0.9988102912902832,
0.7109938263893127
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[
0.2712656855583191,
0.4988103210926056,
0.7890061736106873
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[
0.2712656855583191,
0.0011896899668499827,
0.28900620341300964
],
[
0.7287343144416809,
0.5011897087097168,
0.21099381148815155
]
] |
{
"a": 6.93654727935791,
"b": 6.844869613647461,
"c": 7.021564960479736,
"alpha": 90,
"beta": 115.60733795166016,
"gamma": 90
}
| 14
|
Bi2Ir
|
hard_negative
| false
| null | 0
| 0
| -0.07714
| true
|
[
"metallic"
] | null |
mp-1101873
|
[
"S",
"Er"
] |
[
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.6290835738182068,
0.2894860506057739,
0.27534615993499756
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[
0.8709164261817932,
0.7894860506057739,
0.7246538400650024
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[
0.3709163963794708,
0.7105139493942261,
0.7246538400650024
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[
0.12908358871936798,
0.21051394939422607,
0.27534615993499756
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[
0.6258835792541504,
0.26230379939079285,
0.6308495998382568
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[
0.8741164207458496,
0.7623037695884705,
0.3691503703594208
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[
0.3741164207458496,
0.7376962304115295,
0.3691503703594208
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[
0.1258835792541504,
0.23769621551036835,
0.6308495998382568
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[
0.6113587021827698,
0.8388775587081909,
0.004091210197657347
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[
0.8886412978172302,
0.3388775885105133,
0.995908796787262
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[
0.38864126801490784,
0.1611224263906479,
0.995908796787262
],
[
0.11135873198509216,
0.6611224412918091,
0.004091210197657347
]
] |
{
"a": 7.79025936126709,
"b": 3.857666254043579,
"c": 7.809055805206299,
"alpha": 90,
"beta": 90.24433135986328,
"gamma": 90
}
| 14
|
ErS2
|
general_inorganic
| false
| null | 0.3512
| 0.026469
| -1.945356
| false
|
[
"sulfide"
] | null |
mp-1102055
|
[
"As",
"La"
] |
[
57,
57,
57,
57,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0.08843810111284256,
0.3140145242214203,
0.8604400753974915
],
[
0.911561906337738,
0.8140144944190979,
0.6395599246025085
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[
0.911561906337738,
0.6859855055809021,
0.13955993950366974
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[
0.08843810111284256,
0.1859854757785797,
0.36044004559516907
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[
0.5334821343421936,
0.6495782136917114,
0.8304161429405212
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[
0.4665178656578064,
0.14957818388938904,
0.6695838570594788
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[
0.4665178656578064,
0.35042181611061096,
0.16958382725715637
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[
0.5334821343421936,
0.8504217863082886,
0.33041617274284363
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[
0.7153904438018799,
0.37686192989349365,
0.5488178133964539
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[
0.28460952639579773,
0.8768619298934937,
0.9511821866035461
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[
0.28460952639579773,
0.6231380701065063,
0.45118215680122375
],
[
0.7153904438018799,
0.12313807010650635,
0.04881782829761505
]
] |
{
"a": 4.260095596313477,
"b": 6.982090950012207,
"c": 10.727409362792969,
"alpha": 90,
"beta": 106.6513900756836,
"gamma": 90
}
| 14
|
LaAs2
|
general_inorganic
| false
| null | 0.184
| 0
| -1.243244
| false
| null | null |
mp-1102082
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.46602800488471985,
0.6379629969596863,
0.0270019993185997
],
[
0.03397199884057045,
0.13796299695968628,
0.9729980230331421
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[
0.5339720249176025,
0.3620370030403137,
0.9729980230331421
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[
0.9660279750823975,
0.8620370030403137,
0.0270019993185997
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[
0.8239520192146301,
0.6238189935684204,
0.6685810089111328
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[
0.6760479807853699,
0.12381900101900101,
0.3314189910888672
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[
0.17604799568653107,
0.3761810064315796,
0.3314189910888672
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[
0.32395198941230774,
0.8761810064315796,
0.6685810089111328
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[
0.3538219928741455,
0.1111920028924942,
0.6517750024795532
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[
0.1461780071258545,
0.611191987991333,
0.3482249975204468
],
[
0.6461780071258545,
0.888808012008667,
0.3482249975204468
],
[
0.8538219928741455,
0.388808012008667,
0.6517750024795532
]
] |
{
"a": 4.2689127922058105,
"b": 11.859795570373535,
"c": 7.494795322418213,
"alpha": 90,
"beta": 105.42634582519531,
"gamma": 90
}
| 14
|
Bi2Se
|
hard_negative
| false
| null | 0
| 0.150014
| -0.09114
| true
|
[
"metallic"
] | null |
mp-1102408
|
[
"As",
"Pr"
] |
[
59,
59,
59,
59,
33,
33,
33,
33,
33,
33,
33,
33
] | 12
| 2
|
[
[
0.08760692179203033,
0.18848511576652527,
0.3586345613002777
],
[
0.9123930931091309,
0.6884850859642029,
0.14136545360088348
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[
0.9123930931091309,
0.8115149140357971,
0.6413654685020447
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[
0.08760692179203033,
0.31151488423347473,
0.8586345314979553
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[
0.7199141979217529,
0.12269686907529831,
0.04843635857105255
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[
0.28008583188056946,
0.6226968765258789,
0.45156362652778625
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[
0.28008583188056946,
0.8773031234741211,
0.9515636563301086
],
[
0.7199141979217529,
0.3773031234741211,
0.5484363436698914
],
[
0.5356051325798035,
0.8536010384559631,
0.3311718702316284
],
[
0.46439486742019653,
0.35360100865364075,
0.16882814466953278
],
[
0.46439486742019653,
0.14639897644519806,
0.6688281297683716
],
[
0.5356051325798035,
0.6463989615440369,
0.8311718702316284
]
] |
{
"a": 4.182032585144043,
"b": 6.936812877655029,
"c": 10.628573417663574,
"alpha": 90,
"beta": 106.442626953125,
"gamma": 90
}
| 14
|
PrAs2
|
hard_negative
| false
| null | 0.0482
| 0.012625
| -1.160755
| false
| null | null |
mp-1102883
|
[
"O",
"Y"
] |
[
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7511429786682129,
0.377377986907959,
0.24861200153827667
],
[
0.24885700643062592,
0.877377986907959,
0.2513880133628845
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[
0.24885700643062592,
0.622622013092041,
0.7513880133628845
],
[
0.7511429786682129,
0.12262199819087982,
0.7486119866371155
],
[
0.5451139807701111,
0.13098299503326416,
0.3459570109844208
],
[
0.45488598942756653,
0.6309829950332642,
0.15404300391674042
],
[
0.45488598942756653,
0.8690170049667358,
0.6540430188179016
],
[
0.5451139807701111,
0.36901700496673584,
0.8459569811820984
],
[
0.9662520289421082,
0.3563080132007599,
0.6505399942398071
],
[
0.03374800086021423,
0.8563079833984375,
0.8494600057601929
],
[
0.03374800086021423,
0.6436920166015625,
0.34946000576019287
],
[
0.9662520289421082,
0.1436920017004013,
0.15053999423980713
]
] |
{
"a": 6.138094425201416,
"b": 6.167901039123535,
"c": 6.587197780609131,
"alpha": 90,
"beta": 117.90094757080078,
"gamma": 90
}
| 14
|
YO2
|
hard_negative
| false
| null | 0
| 0.317358
| -2.977535
| true
|
[
"oxide",
"metallic"
] | null |
mp-1102900
|
[
"S",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.024532999843358994,
0.9602659940719604,
0.2687950134277344
],
[
0.024532999843358994,
0.5397340059280396,
0.7687950134277344
],
[
0.9754670262336731,
0.039733998477458954,
0.7312049865722656
],
[
0.9754670262336731,
0.46026599407196045,
0.23120500147342682
],
[
0.6970769762992859,
0.676272988319397,
0.42873701453208923
],
[
0.6970769762992859,
0.823727011680603,
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[
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[
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0.7840819954872131,
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[
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0.8450719714164734
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[
0.7686290144920349,
0.21591800451278687,
0.3450720012187958
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] |
{
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"alpha": 90,
"beta": 117.38777160644531,
"gamma": 90
}
| 14
|
Ag2S
|
general_inorganic
| false
| null | 1.184
| 0.045495
| -0.072879
| false
|
[
"sulfide"
] | null |
mp-1102963
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
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0.2451840043067932,
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0.3990499973297119,
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0.6009500026702881,
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0.4008060097694397
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[
0.8990499973297119,
0.7013710141181946,
0.5991939902305603
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] |
{
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"c": 5.4364848136901855,
"alpha": 90,
"beta": 112.01434326171875,
"gamma": 90
}
| 14
|
VO2
|
hard_negative
| false
| null | 0
| 0.042957
| -2.479511
| true
|
[
"oxide",
"metallic"
] | null |
mp-1103100
|
[
"S",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16
] | 12
| 2
|
[
[
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[
0.5372290015220642,
0.6525490283966064,
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0.34694400429725647
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[
0.3248569965362549,
0.8996620178222656,
0.6530560255050659
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] |
{
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"c": 7.5257039070129395,
"alpha": 90,
"beta": 104.76982879638672,
"gamma": 90
}
| 14
|
Bi2S
|
hard_negative
| false
| null | 0
| 0.167939
| -0.062403
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1103226
|
[
"S",
"Tb"
] |
[
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.6290156841278076,
0.28912118077278137,
0.2753196358680725
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[
0.8709843158721924,
0.789121150970459,
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0.3709843158721924,
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0.2753196358680725
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0.3410763740539551,
0.9963639378547668
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0.3900018334388733,
0.15892362594604492,
0.9963639378547668
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[
0.10999815911054611,
0.6589236259460449,
0.0036360500380396843
]
] |
{
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"alpha": 90,
"beta": 90.24394226074219,
"gamma": 90
}
| 14
|
TbS2
|
general_inorganic
| false
| null | 0.3148
| 0
| -1.996898
| false
|
[
"sulfide"
] | null |
mp-1103431
|
[
"Ga",
"Au"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79
] | 12
| 2
|
[
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[
0.9937189817428589,
0.6255859732627869,
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0.2609570026397705
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[
0.682017982006073,
0.3785189986228943,
0.2390429973602295
]
] |
{
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"c": 7.000531196594238,
"alpha": 90,
"beta": 103.59911346435547,
"gamma": 90
}
| 14
|
Ga2Au
|
hard_negative
| false
| null | 0
| 0.135996
| -0.097133
| true
|
[
"metallic"
] | null |
mp-1103658
|
[
"S",
"La"
] |
[
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
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0.7229898571968079,
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0.28998076915740967,
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0.27701011300086975,
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0.0025791400112211704,
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0.9974208474159241,
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0.3741256892681122
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[
0.6347061991691589,
0.7636858820915222,
0.12587431073188782
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] |
{
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"c": 8.217652320861816,
"alpha": 90,
"beta": 90.06306457519531,
"gamma": 90
}
| 14
|
LaS2
|
general_inorganic
| false
| null | 0.6102
| 0.002275
| -2.139869
| false
|
[
"sulfide"
] | null |
mp-1105095
|
[
"P",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 18
| 2
|
[
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[
0.7723730206489563,
0.33974483609199524,
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0.7723730206489563,
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0.18326929211616516,
0.12957610189914703,
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[
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0.6515953540802002
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[
0.679983913898468,
0.7966010570526123,
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]
] |
{
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"alpha": 90,
"beta": 126.64282989501953,
"gamma": 90
}
| 14
|
BaP2
|
general_inorganic
| false
| null | 0.5586
| 0
| -0.803036
| false
| null | null |
mp-1105223
|
[
"F",
"Zr"
] |
[
40,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
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0.6671902537345886,
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0.7879149913787842,
0.167190283536911,
0.8296804428100586
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[
0.3139134645462036,
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[
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0.6860865354537964,
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0.5482300519943237
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[
0.3139134645462036,
0.7409878969192505,
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]
] |
{
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"alpha": 90,
"beta": 106.0555648803711,
"gamma": 90
}
| 14
|
ZrF4
|
general_inorganic
| false
| null | 5.3453
| 0
| -4.027977
| false
|
[
"halide"
] | null |
mp-1105406
|
[
"P",
"Ba"
] |
[
56,
56,
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 16
| 2
|
[
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0.31172797083854675,
0.611492395401001,
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0.4569735527038574,
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[
0.8122754096984863,
0.9569735527038574,
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[
0.7013203501701355,
0.7713643312454224,
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[
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0.27136433124542236,
0.45746132731437683
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[
0.2986796498298645,
0.22863565385341644,
0.9574613571166992
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[
0.7013203501701355,
0.7286356687545776,
0.5425386428833008
]
] |
{
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"c": 8.229229927062988,
"alpha": 90,
"beta": 105.00292205810547,
"gamma": 90
}
| 14
|
BaP3
|
general_inorganic
| false
| null | 1.3658
| 0.011488
| -0.653107
| false
| null | null |
mp-1105545
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
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0.7364649772644043,
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[
0.12207400053739548,
0.7635350227355957,
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0.2635349929332733,
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[
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0.5794879794120789
],
[
0.5164219737052917,
0.18121400475502014,
0.07948800176382065
]
] |
{
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"c": 10.209633827209473,
"alpha": 90,
"beta": 121.05430603027344,
"gamma": 90
}
| 14
|
SbO3
|
hard_negative
| false
| null | 0
| 0.222576
| -1.306954
| true
|
[
"oxide",
"metallic"
] | null |
mp-1105631
|
[
"O",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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[
0.3282800018787384,
0.7726560235023499,
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[
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| 14
|
As2O3
|
general_inorganic
| false
| null | 1.4491
| 1.150463
| -0.475886
| false
|
[
"oxide"
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mp-1106184
|
[
"B",
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[
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| 14
|
MnB4
|
hard_negative
| false
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| 0.006082
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mp-1106279
|
[
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[
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| 14
|
BiI3
|
general_inorganic
| false
| null | 2.297
| 0.02019
| -0.746197
| false
|
[
"halide"
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mp-1106381
|
[
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[
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{
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| 14
|
NaAs
|
general_inorganic
| false
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| 0
| -0.51934
| false
| null | null |
mp-1120759
|
[
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[
46,
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34
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[
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{
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| 14
|
PdSe2
|
general_inorganic
| false
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| 0.055482
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mp-1147714
|
[
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[
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| 14
|
P2S3
|
general_inorganic
| false
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| 0.035451
| -0.173966
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|
[
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mp-1154
|
[
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[
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| 14
|
Ho4C7
|
general_inorganic
| false
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| 0
| -0.286121
| false
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mp-1176433
|
[
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"c": 10.106688499450684,
"alpha": 90,
"beta": 114.81525421142578,
"gamma": 90
}
| 14
|
MnF3
|
hard_negative
| false
| null | 0
| 0.050799
| -2.714032
| true
|
[
"halide",
"metallic"
] | null |
mp-1178386
|
[
"Te",
"Cs"
] |
[
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20
| 2
|
[
[
0.8575989603996277,
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0.8575989603996277,
0.12214214354753494,
0.6498148441314697
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0.14240100979804993,
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0.14240100979804993,
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0.8501851558685303
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0.8760879039764404,
0.891455352306366,
0.03340082988142967
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0.8760879039764404,
0.608544647693634,
0.53340083360672
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[
0.6526391506195068,
0.9841212630271912,
0.28950923681259155
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0.6227337718009949,
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0.6526391506195068,
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0.5401540994644165,
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0.3772662580013275,
0.05503208935260773,
0.12504152953624725
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0.34736087918281555,
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0.3772662580013275,
0.4449678957462311,
0.6250415444374084
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0.34736087918281555,
0.015878720209002495,
0.7104907631874084
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0.12391211837530136,
0.39145538210868835,
0.46659916639328003
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[
0.12391211837530136,
0.10854461789131165,
0.96659916639328
]
] |
{
"a": 8.07230281829834,
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"alpha": 90,
"beta": 94.95001983642578,
"gamma": 90
}
| 14
|
CsTe4
|
general_inorganic
| false
| null | 0.5149
| 0
| -0.478481
| false
| null | null |
mp-1178951
|
[
"O",
"Te"
] |
[
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.5,
0.5,
0
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[
0,
0,
0
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[
0.6291339993476868,
0.6479780077934265,
0.34213000535964966
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0.8708660006523132,
0.14797799289226532,
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0.37086600065231323,
0.3520219922065735,
0.6578699946403503
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0.12913399934768677,
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0.636256992816925,
0.8195599913597107,
0.8857499957084656
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0.863743007183075,
0.3195599913597107,
0.11424999684095383
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0.36374300718307495,
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0.11424999684095383
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[
0.13625699281692505,
0.6804400086402893,
0.8857499957084656
]
] |
{
"a": 5.235456943511963,
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"c": 5.767792224884033,
"alpha": 90,
"beta": 114.17011260986328,
"gamma": 90
}
| 14
|
TeO4
|
hard_negative
| false
| null | 0
| 0.437053
| -0.636292
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179123
|
[
"O",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52
| 2
|
[
[
0.7363470196723938,
0.2575579881668091,
0.2544359862804413
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0.007096000015735626,
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0.4720509946346283,
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0.5279489755630493,
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0.846331000328064,
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[
0.846331000328064,
0.9746659994125366,
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]
] |
{
"a": 5.881327152252197,
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"c": 7.998737335205078,
"alpha": 90,
"beta": 117.35454559326172,
"gamma": 90
}
| 14
|
U3O10
|
hard_negative
| false
| null | 0
| 0.328807
| -3.005512
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179626
|
[
"O",
"S"
] |
[
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.23539599776268005,
0.6839020252227783,
0.4770430028438568
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[
0.7646039724349976,
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0.16315700113773346,
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0.3120029866695404,
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0.6879969835281372,
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0.6879969835281372,
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0.3120029866695404,
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0.7507879734039307,
0.772695004940033,
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0.24921199679374695,
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0.24921199679374695,
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0.18410399556159973
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[
0.7507879734039307,
0.727304995059967,
0.31589600443840027
]
] |
{
"a": 8.048028945922852,
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"c": 9.787176132202148,
"alpha": 90,
"beta": 111.02960205078125,
"gamma": 90
}
| 14
|
SO5
|
general_inorganic
| false
| null | 1.8876
| 0.245325
| -0.808553
| false
|
[
"oxide",
"sulfide"
] | null |
mp-1179841
|
[
"P",
"Pb"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
82,
82,
82,
82,
82,
82,
82,
82
] | 16
| 2
|
[
[
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0.4207659959793091
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0.18396799266338348,
0.8425419926643372,
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0.6519140005111694,
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0.8693040013313293,
0.8651729822158813
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0.6348270177841187
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[
0.360275000333786,
0.13069599866867065,
0.13482700288295746
]
] |
{
"a": 5.799614906311035,
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"c": 12.75228214263916,
"alpha": 90,
"beta": 113.07537078857422,
"gamma": 90
}
| 14
|
PPb
|
hard_negative
| false
| null | 0
| 0.14351
| 0.126048
| true
|
[
"metallic"
] | null |
mp-1180046
|
[
"S",
"Ni"
] |
[
28,
28,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
],
[
0.6497093439102173,
0.11640263348817825,
0.16712209582328796
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0.6497093439102173,
0.38359737396240234,
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[
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0.8328779339790344
],
[
0.3502906560897827,
0.6164026260375977,
0.33287790417671204
]
] |
{
"a": 4.077661514282227,
"b": 5.201471328735352,
"c": 5.300055027008057,
"alpha": 90,
"beta": 112.9586181640625,
"gamma": 90
}
| 14
|
NiS2
|
general_inorganic
| false
| null | 0.2404
| 0
| -0.591527
| false
|
[
"sulfide"
] | null |
mp-1180500
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.7869740128517151,
0.5962380170822144,
0.32020100951194763
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[
0.2130260020494461,
0.09623800218105316,
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0.2130260020494461,
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0.7869740128517151,
0.9037619829177856,
0.8202009797096252
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[
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0.46150699257850647,
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0.0874520018696785
],
[
0.5384929776191711,
0.454816997051239,
0.4125480055809021
]
] |
{
"a": 4.334725856781006,
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"c": 6.403736114501953,
"alpha": 90,
"beta": 103.91868591308594,
"gamma": 90
}
| 14
|
NO2
|
general_inorganic
| false
| null | 1.5102
| 0.702644
| 0.016958
| false
|
[
"oxide"
] | null |
mp-1180536
|
[
"O",
"Na"
] |
[
11,
11,
11,
11,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
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0.202551007270813,
0.058010000735521317
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[
0.525426983833313,
0.702551007270813,
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[
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| 14
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NaO8
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hard_negative
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[
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mp-1180711
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| 14
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KO2
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hard_negative
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[
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mp-1181130
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[
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| 14
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IO6
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general_inorganic
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mp-1182141
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| 14
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BaO2
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hard_negative
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mp-1182327
|
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| 14
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BaO4
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hard_negative
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mp-1182387
|
[
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| 14
|
AsO2
|
hard_negative
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[
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mp-1182474
|
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| 14
|
BrO2
|
hard_negative
| false
| null | 0
| 0.371134
| 0.205554
| true
|
[
"oxide",
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"metallic"
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mp-1182590
|
[
"O",
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| 2
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}
| 14
|
As2O9
|
hard_negative
| false
| null | 0
| 0.707606
| -0.283536
| true
|
[
"oxide",
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mp-1182720
|
[
"O",
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{
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| 14
|
BaO10
|
hard_negative
| false
| null | 0
| 0.218516
| -0.383054
| true
|
[
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mp-1182886
|
[
"O",
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| 2
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{
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}
| 14
|
AlO3
|
hard_negative
| false
| null | 0
| 0.665547
| -1.476047
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182936
|
[
"Al",
"Mo"
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[
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] | 40
| 2
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] |
{
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"alpha": 90,
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}
| 14
|
Al2Mo3
|
hard_negative
| false
| null | 0
| 0.395686
| 0.122784
| true
|
[
"metallic"
] | null |
mp-1183667
|
[
"H",
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[
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| 14
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CsO3
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| 14
|
BPd5
|
hard_negative
| false
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| 0
| -0.220707
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|
[
"metallic"
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mp-1190647
|
[
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| 14
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Ge3F8
|
general_inorganic
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[
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mp-1190908
|
[
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| 14
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Ga9Rh2
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hard_negative
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[
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mp-1191262
|
[
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| 14
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Ga9Ir2
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hard_negative
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[
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mp-1191778
|
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| 14
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Al9Fe2
|
hard_negative
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[
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mp-1192688
|
[
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| 14
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ZnN6
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general_inorganic
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mp-1194715
|
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[
0.6966192722320557,
0.9547156095504761,
0.4824898838996887
],
[
0.30338072776794434,
0.4547155797481537,
0.017510129138827324
],
[
0.30338072776794434,
0.04528440907597542,
0.5175101161003113
],
[
0.6966192722320557,
0.5452843904495239,
0.9824898838996887
]
] |
{
"a": 10.957507133483887,
"b": 4.591519832611084,
"c": 13.386842727661133,
"alpha": 90,
"beta": 97.81873321533203,
"gamma": 90
}
| 14
|
As2O3
|
general_inorganic
| false
| null | 3.6206
| 0.002161
| -1.624187
| false
|
[
"oxide"
] | null |
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