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-1185837
|
[
"Mg",
"Sc"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
21,
21,
21
] | 18
| 2
|
[
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0
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] |
{
"a": 5.478514671325684,
"b": 5.478514671325684,
"c": 15.900152206420898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Sc
|
hard_negative
| false
| null | 0
| 0.059929
| 0.048927
| true
|
[
"metallic"
] | null |
mp-1185839
|
[
"Mg",
"Ag"
] |
[
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 18
| 2
|
[
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0,
0,
0.5
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0,
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0.8325638175010681
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]
] |
{
"a": 5.025611400604248,
"b": 5.025611400604248,
"c": 14.34953498840332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgAg5
|
hard_negative
| false
| null | 0
| 0.007556
| -0.090112
| true
|
[
"metallic"
] | null |
mp-1185845
|
[
"Mg",
"As"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 18
| 2
|
[
[
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0.9673633575439453,
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1,
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[
0.6666666865348816,
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]
] |
{
"a": 6.979167461395264,
"b": 6.979167461395264,
"c": 9.350505828857422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgAs
|
hard_negative
| false
| null | 0
| 0.131886
| -0.535004
| true
|
[
"metallic"
] | null |
mp-1185860
|
[
"Mg",
"Cu"
] |
[
12,
12,
12,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 18
| 2
|
[
[
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[
0,
0,
0
],
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[
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0.5
],
[
0,
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0.5
],
[
0.323355495929718,
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0.5
],
[
0,
0,
0.3313960134983063
],
[
0.3333333432674408,
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]
] |
{
"a": 4.5482072830200195,
"b": 4.5482072830200195,
"c": 12.829170227050781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgCu5
|
hard_negative
| false
| null | 0
| 0.048763
| -0.013281
| true
|
[
"metallic"
] | null |
mp-1185901
|
[
"Mg",
"In"
] |
[
12,
12,
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 18
| 2
|
[
[
0,
0,
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],
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0.6666666865348816,
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[
0,
0,
0
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0.5
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0,
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0.5
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[
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]
] |
{
"a": 5.794979572296143,
"b": 5.794979572296143,
"c": 15.090253829956055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgIn2
|
hard_negative
| false
| null | 0
| 0.044088
| -0.006587
| true
|
[
"metallic"
] | null |
mp-1185921
|
[
"Mg",
"Ni"
] |
[
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18
| 2
|
[
[
0,
0,
0
],
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0,
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]
] |
{
"a": 4.412502288818359,
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"c": 12.392141342163086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgNi5
|
hard_negative
| false
| null | 0
| 0.094096
| -0.011145
| true
|
[
"metallic"
] | null |
mp-1186293
|
[
"Mg",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12
] | 18
| 2
|
[
[
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0
],
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0.6211481690406799,
0,
0
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0,
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[
0,
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0.5
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[
0.6666666865348816,
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] |
{
"a": 6.336749076843262,
"b": 6.336749076843262,
"c": 17.113271713256836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Nd5Mg
|
hard_negative
| false
| null | 0
| 0.044137
| 0.012875
| true
|
[
"metallic"
] | null |
mp-1186745
|
[
"Mg",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
12,
12,
12
] | 18
| 2
|
[
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] |
{
"a": 6.398065567016602,
"b": 6.398065567016602,
"c": 17.253841400146484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Pr5Mg
|
hard_negative
| false
| null | 0
| 0.05049
| 0.020323
| true
|
[
"metallic"
] | null |
mp-1186862
|
[
"Mg",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
12,
12,
12
] | 18
| 2
|
[
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]
] |
{
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| 155
|
Tb5Mg
|
hard_negative
| false
| null | 0
| 0.045865
| 0.022997
| true
|
[
"metallic"
] | null |
mp-1187640
|
[
"Mg",
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[
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69,
69,
69,
69,
69,
69,
69,
69,
69,
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12,
12
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{
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| 155
|
Tm5Mg
|
hard_negative
| false
| null | 0
| 0.057878
| 0.030263
| true
|
[
"metallic"
] | null |
mp-1187967
|
[
"Mg",
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[
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70,
70,
70,
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{
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| 155
|
Yb5Mg
|
hard_negative
| false
| null | 0
| 0.052325
| 0.02135
| true
|
[
"metallic"
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mp-1215393
|
[
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[
40,
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40,
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40,
40,
40,
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52,
52,
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52,
52,
52
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{
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| 155
|
Zr3Te2
|
hard_negative
| false
| null | 0
| 0.419444
| -0.458586
| true
|
[
"metallic"
] | null |
mp-1215419
|
[
"S",
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[
40,
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40,
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40,
40,
40,
40,
16,
16,
16,
16,
16,
16
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{
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| 155
|
Zr3S2
|
hard_negative
| false
| null | 0
| 0.173952
| -1.258442
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1217073
|
[
"S",
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[
22,
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22,
22,
22,
22,
22,
22,
16,
16,
16,
16,
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16
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|
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| 155
|
Ti3S2
|
hard_negative
| false
| null | 0
| 0.298872
| -1.141572
| true
|
[
"sulfide",
"metallic"
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mp-1219486
|
[
"O",
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[
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| 155
|
RhO3
|
hard_negative
| false
| null | 0
| 0.557084
| -0.357132
| true
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[
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mp-1228656
|
[
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| 155
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mp-18388
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| 155
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Ga7Te10
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mp-2056
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| 155
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Ni3Se2
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mp-2351903
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| 155
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MgHg5
|
hard_negative
| false
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| 0.045627
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mp-2647026
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| 155
|
Ti5Si
|
hard_negative
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| 0.051159
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mp-30418
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| 155
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SnAu5
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hard_negative
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mp-362
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Ni3S2
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hard_negative
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[
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mp-530048
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| 155
|
Fe21O32
|
hard_negative
| false
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| 0.194704
| -1.496283
| true
|
[
"oxide",
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mp-546546
|
[
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| 155
|
SiO2
|
general_inorganic
| false
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[
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mp-559092
|
[
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| 155
|
ScF3
|
general_inorganic
| false
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| 0.001956
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[
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mp-561418
|
[
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| 155
|
Zr3O
|
hard_negative
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| true
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[
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mp-569103
|
[
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[
0.3333333432674408,
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] |
{
"a": 9.037988662719727,
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"c": 14.342007637023926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
W9C4
|
hard_negative
| false
| null | 0
| 0.071935
| -0.022552
| true
|
[
"metallic"
] | null |
mp-973295
|
[
"Mg",
"Hg"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80
] | 18
| 2
|
[
[
0.6733103394508362,
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[
0.9933563470840454,
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[
0.3333333432674408,
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] |
{
"a": 5.413699626922607,
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"c": 15.196420669555664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Mg5Hg
|
hard_negative
| false
| null | 0
| 0.034125
| -0.053893
| true
|
[
"metallic"
] | null |
mp-976885
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0.33198633790016174,
0.33198633790016174,
0
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0.6680136322975159,
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0
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[
0,
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0.998652994632721,
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[
0,
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0.8328719735145569
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[
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] |
{
"a": 5.298957347869873,
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"c": 15.23080825805664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Li2Mg
|
hard_negative
| true
| 12
| 0
| 0.007625
| -0.027184
| true
|
[
"li",
"metallic"
] | null |
mp-976969
|
[
"Mg",
"Pb"
] |
[
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 18
| 2
|
[
[
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[
0,
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0.5
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[
0.33624109625816345,
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0.6637589335441589,
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0
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0,
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0
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0.6666666865348816,
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0.9970922470092773,
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0.3333333432674408,
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[
0,
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0.8347100615501404
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[
0.3333333432674408,
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] |
{
"a": 5.925589084625244,
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"c": 17.469303131103516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgPb5
|
hard_negative
| false
| null | 0
| 0.045874
| 0.036781
| true
|
[
"metallic"
] | null |
mp-976976
|
[
"Mg",
"Pd"
] |
[
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 18
| 2
|
[
[
0.3333333432674408,
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[
0,
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0
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[
0,
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[
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[
0.6683402061462402,
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0.5
]
] |
{
"a": 4.806060791015625,
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"c": 13.64887809753418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgPd5
|
hard_negative
| false
| null | 0
| 0
| -0.332214
| true
|
[
"metallic"
] | null |
mp-978292
|
[
"Mg",
"P"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 18
| 2
|
[
[
0.2897736728191376,
0.9564403295516968,
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[
1,
0.376893013715744,
0
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0.376893013715744,
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0
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[
0.9564403295516968,
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0.6666666865348816,
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[
0.043559666723012924,
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[
0.6231070160865784,
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0
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[
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[
0,
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[
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[
1,
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[
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[
0.6666666865348816,
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0.2108183354139328
]
] |
{
"a": 6.718858242034912,
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"c": 9.031912803649902,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
MgP
|
hard_negative
| false
| null | 0
| 0.174543
| -0.38582
| true
|
[
"metallic"
] | null |
mp-979459
|
[
"Mg",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12
] | 18
| 2
|
[
[
0.29126212000846863,
0.9579287767410278,
0.8333333134651184
],
[
0.04207120090723038,
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[
0.9579287767410278,
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[
0.708737850189209,
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[
0,
0.3754045367240906,
0.5
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[
0,
0,
0.3448401689529419
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[
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[
0.6245954632759094,
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[
0.3754045367240906,
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0.6666666865348816,
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[
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[
0,
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[
0,
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0
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[
0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 6.268123149871826,
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"c": 16.818710327148438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Sm5Mg
|
hard_negative
| false
| null | 0
| 0.045164
| 0.016991
| true
|
[
"metallic"
] | null |
mp-981935
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12
] | 18
| 2
|
[
[
0.33648666739463806,
0,
0
],
[
0.6635133028030396,
0.6635133028030396,
0
],
[
0.3333333432674408,
0.0031533467117697,
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[
0,
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0.8337269425392151
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[
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[
0.0031533467117697,
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[
0.33017998933792114,
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[
0,
0.33648666739463806,
0
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[
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[
0,
1,
0.16627302765846252
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[
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[
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[
0.3333333432674408,
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],
[
0,
0,
0.5
]
] |
{
"a": 5.283592224121094,
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"c": 14.968343734741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 155
|
Li5Mg
|
hard_negative
| true
| 15
| 0
| 0.00294
| -0.014464
| true
|
[
"li",
"metallic"
] | null |
mp-1018649
|
[
"B",
"C"
] |
[
5,
6,
6,
6,
6,
6
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.007586000021547079
],
[
0.3333333432674408,
0.6666666865348816,
0.25951099395751953
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[
0.6666666865348816,
0.3333333432674408,
0.33903300762176514
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[
0,
0,
0.664563000202179
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[
0.6666666865348816,
0.3333333432674408,
0.5813639760017395
],
[
0,
0,
0.8989419937133789
]
] |
{
"a": 2.551551342010498,
"b": 2.551551342010498,
"c": 6.399656772613525,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
BC5
|
hard_negative
| false
| null | 0
| 0.279578
| 0.252376
| true
|
[
"metallic"
] | null |
mp-1021511
|
[
"S",
"Cd"
] |
[
48,
16
] | 2
| 2
|
[
[
0,
0,
0.4525960087776184
],
[
0.6666666865348816,
0.3333333432674408,
0.42440399527549744
]
] |
{
"a": 4.256147861480713,
"b": 4.256147861480713,
"c": 5.92117977142334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CdS
|
general_inorganic
| false
| null | 1.5192
| 0.252319
| -0.52429
| false
|
[
"sulfide"
] | null |
mp-1038862
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8421649932861328
],
[
0,
0,
0.6530399918556213
],
[
0.3333333432674408,
0.6666666865348816,
0.17176100611686707
],
[
0,
0,
0.006690999958664179
],
[
0.3333333432674408,
0.6666666865348816,
0.48779699206352234
],
[
0,
0,
0.3385469913482666
]
] |
{
"a": 3.644552230834961,
"b": 3.644552230834961,
"c": 17.054412841796875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CaMg
|
hard_negative
| false
| null | 0
| 0.164282
| 0.076158
| true
|
[
"metallic"
] | null |
mp-1039136
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
48,
48,
48
] | 6
| 2
|
[
[
0,
0,
0.00003400000059627928
],
[
0.6666666865348816,
0.3333333432674408,
0.5007010102272034
],
[
0,
0,
0.3324980139732361
],
[
0.6666666865348816,
0.3333333432674408,
0.8346109986305237
],
[
0,
0,
0.6656209826469421
],
[
0.6666666865348816,
0.3333333432674408,
0.16653400659561157
]
] |
{
"a": 3.1593644618988037,
"b": 3.1593644618988037,
"c": 15.51928424835205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
MgCd
|
hard_negative
| false
| null | 0
| 0.120997
| 0.026365
| true
|
[
"metallic"
] | null |
mp-1039765
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.8343533873558044
],
[
0.3333333432674408,
0.6666666865348816,
0.6577641367912292
],
[
0,
0,
0.1728241890668869
],
[
0.3333333432674408,
0.6666666865348816,
0.003421539906412363
],
[
0,
0,
0.4914379417896271
],
[
0.3333333432674408,
0.6666666865348816,
0.3401978611946106
]
] |
{
"a": 3.0879034996032715,
"b": 3.0879034996032715,
"c": 17.695161819458008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CeMg
|
hard_negative
| false
| null | 0
| 0.06257
| 0.026177
| true
|
[
"metallic"
] | null |
mp-1041066
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
[
0.3397766649723053,
0.16988833248615265,
0.8329319953918457
],
[
0.8301116824150085,
0.16988833248615265,
0.8329319953918457
],
[
0.6716756820678711,
0.8358378410339355,
0.4985480010509491
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[
0.8301116824150085,
0.6602233052253723,
0.8329319953918457
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[
0.16416217386722565,
0.8358378410339355,
0.4985480010509491
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[
0.3333333432674408,
0.6666666865348816,
0.3362959921360016
],
[
0.3333333432674408,
0.6666666865348816,
0.7105839848518372
],
[
0.9989556670188904,
0.4994778335094452,
0.17187300324440002
],
[
0.16416217386722565,
0.3283243477344513,
0.4985480010509491
],
[
0.5005221962928772,
0.4994778335094452,
0.17187300324440002
],
[
0.5005221962928772,
0.0010443333303555846,
0.17187300324440002
],
[
0,
0,
0.04430200159549713
],
[
0.9658986926078796,
0.4829493463039398,
0.8990579843521118
],
[
0.6666666865348816,
0.3333333432674408,
0.7615839838981628
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[
0.5170506834983826,
0.4829493463039398,
0.8990579843521118
],
[
0.5170506834983826,
0.03410133346915245,
0.8990579843521118
],
[
0.30186766386032104,
0.15093383193016052,
0.5663779973983765
],
[
0.15392917394638062,
0.30785834789276123,
0.7604830265045166
],
[
0,
0,
0.42945098876953125
],
[
0.15392917394638062,
0.8460708260536194,
0.7604830265045166
],
[
0,
0,
0.9036949872970581
],
[
0.8490661382675171,
0.15093383193016052,
0.5663779973983765
],
[
0.8490661382675171,
0.698132336139679,
0.5663779973983765
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[
0.6921416521072388,
0.8460708260536194,
0.7604830265045166
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[
0.6244326829910278,
0.8122163414955139,
0.24763800203800201
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[
0.4793996810913086,
0.9587993621826172,
0.4224349856376648
],
[
0.4793996810913086,
0.5206003189086914,
0.4224349856376648
],
[
0.3333333432674408,
0.6666666865348816,
0.10364700108766556
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[
0.3333333432674408,
0.6666666865348816,
0.5707709789276123
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[
0.18778367340564728,
0.8122163414955139,
0.24763800203800201
],
[
0.18778367340564728,
0.37556734681129456,
0.24763800203800201
],
[
0.0412006676197052,
0.5206003189086914,
0.4224349856376648
],
[
0.8217311501502991,
0.6434623599052429,
0.09998399764299393
],
[
0.8217311501502991,
0.17826883494853973,
0.09998399764299393
],
[
0.6666666865348816,
0.3333333432674408,
0.23666900396347046
],
[
0.35653766989707947,
0.17826883494853973,
0.09998399764299393
]
] |
{
"a": 5.8155975341796875,
"b": 5.8155975341796875,
"c": 14.664895057678223,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
MnO2
|
hard_negative
| false
| null | 0
| 0.16868
| -1.653847
| true
|
[
"oxide",
"metallic"
] | null |
mp-1041256
|
[
"O",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
[
0.8349923491477966,
0.16500766575336456,
0.8326990008354187
],
[
0.8349923491477966,
0.6699846386909485,
0.8326990008354187
],
[
0.501313328742981,
0.49868667125701904,
0.4948590099811554
],
[
0.3300153315067291,
0.16500766575336456,
0.8326990008354187
],
[
0.501313328742981,
0.0026266665663570166,
0.4948590099811554
],
[
0.3333333432674408,
0.6666666865348816,
0.332861989736557
],
[
0.3333333432674408,
0.6666666865348816,
0.7092459797859192
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[
0.16702532768249512,
0.8329746723175049,
0.17071199417114258
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[
0.9973733425140381,
0.49868667125701904,
0.4948590099811554
],
[
0.16702532768249512,
0.33405065536499023,
0.17071199417114258
],
[
0.6659493446350098,
0.8329746723175049,
0.17071199417114258
],
[
0.6666666865348816,
0.3333333432674408,
0.048826999962329865
],
[
0.14792732894420624,
0.8520726561546326,
0.9043629765510559
],
[
0,
0,
0.7638940215110779
],
[
0.14792732894420624,
0.2958546578884125,
0.9043629765510559
],
[
0.7041453123092651,
0.8520726561546326,
0.9043629765510559
],
[
0.8139523267745972,
0.18604767322540283,
0.5682259798049927
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[
0.9776323437690735,
0.48881617188453674,
0.7633119821548462
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[
0.6666666865348816,
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[
0.5111838579177856,
0.02236766740679741,
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[
0.6666666865348816,
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[
0.8139523267745972,
0.6279046535491943,
0.5682259798049927
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[
0.37209534645080566,
0.18604767322540283,
0.5682259798049927
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[
0.5111838579177856,
0.48881617188453674,
0.7633119821548462
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[
0.4819253385066986,
0.5180746912956238,
0.24687699973583221
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[
0.6312093138694763,
0.8156046867370605,
0.4189409911632538
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[
0.18439532816410065,
0.3687906563282013,
0.4189409911632538
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[
0.3333333432674408,
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0.1025800034403801
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[
0.3333333432674408,
0.6666666865348816,
0.564903974533081
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[
0.4819253385066986,
0.9638506770133972,
0.24687699973583221
],
[
0.03614933416247368,
0.5180746912956238,
0.24687699973583221
],
[
0.18439532816410065,
0.8156046867370605,
0.4189409911632538
],
[
0.3066573441028595,
0.15332867205142975,
0.09829100221395493
],
[
0.8466713428497314,
0.6933426856994629,
0.09829100221395493
],
[
0,
0,
0.23807699978351593
],
[
0.8466713428497314,
0.15332867205142975,
0.09829100221395493
]
] |
{
"a": 5.610950946807861,
"b": 5.610950946807861,
"c": 14.168916702270508,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
NiO2
|
hard_negative
| false
| null | 0
| 0.287717
| -0.526422
| true
|
[
"oxide",
"metallic"
] | null |
mp-1044853
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
[
0.3116293251514435,
0.15581466257572174,
0.8358690142631531
],
[
0.8441853523254395,
0.15581466257572174,
0.8358690142631531
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[
0.9778423309326172,
0.4889211654663086,
0.5075290203094482
],
[
0.8441853523254395,
0.6883706450462341,
0.8358690142631531
],
[
0.5110788345336914,
0.4889211654663086,
0.5075290203094482
],
[
0.3333333432674408,
0.6666666865348816,
0.3522129952907562
],
[
0.3333333432674408,
0.6666666865348816,
0.7157300114631653
],
[
0.6549153327941895,
0.8274576663970947,
0.16873599588871002
],
[
0.5110788345336914,
0.022157667204737663,
0.5075290203094482
],
[
0.17254233360290527,
0.8274576663970947,
0.16873599588871002
],
[
0.17254233360290527,
0.34508466720581055,
0.16873599588871002
],
[
0.6666666865348816,
0.3333333432674408,
0.0431549996137619
],
[
0.7016403079032898,
0.8508201837539673,
0.8992739915847778
],
[
0,
0,
0.7606260180473328
],
[
0.1491798311471939,
0.8508201837539673,
0.8992739915847778
],
[
0.1491798311471939,
0.2983596622943878,
0.8992739915847778
],
[
0.35588833689689636,
0.17794416844844818,
0.5664690136909485
],
[
0.49817731976509094,
0.9963546395301819,
0.7601100206375122
],
[
0.6666666865348816,
0.3333333432674408,
0.4321950078010559
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[
0.49817731976509094,
0.5018226504325867,
0.7601100206375122
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[
0.6666666865348816,
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0.9092329740524292
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[
0.8220558166503906,
0.17794416844844818,
0.5664690136909485
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[
0.8220558166503906,
0.644111692905426,
0.5664690136909485
],
[
0.0036453332286328077,
0.5018226504325867,
0.7601100206375122
],
[
0.04576833173632622,
0.52288419008255,
0.238305002450943
],
[
0.18995283544063568,
0.37990567088127136,
0.42265400290489197
],
[
0.18995283544063568,
0.8100471496582031,
0.42265400290489197
],
[
0.3333333432674408,
0.6666666865348816,
0.09425099939107895
],
[
0.3333333432674408,
0.6666666865348816,
0.5837649703025818
],
[
0.47711583971977234,
0.52288419008255,
0.238305002450943
],
[
0.47711583971977234,
0.9542316794395447,
0.238305002450943
],
[
0.620094358921051,
0.8100471496582031,
0.42265400290489197
],
[
0.8263773322105408,
0.6527546644210815,
0.09337600320577621
],
[
0.8263773322105408,
0.17362266778945923,
0.09337600320577621
],
[
0,
0,
0.22157099843025208
],
[
0.34724533557891846,
0.17362266778945923,
0.09337600320577621
]
] |
{
"a": 6.0281982421875,
"b": 6.0281982421875,
"c": 14.61580753326416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
TiO2
|
general_inorganic
| false
| null | 1.7851
| 0.177785
| -3.330271
| false
|
[
"oxide"
] | null |
mp-1080030
|
[
"B",
"C"
] |
[
5,
6,
6,
6,
6,
6,
6,
6
] | 8
| 2
|
[
[
0,
0,
0.3228679895401001
],
[
0,
0,
0.5121780037879944
],
[
0.3333333432674408,
0.6666666865348816,
0.000018999999156221747
],
[
0.3333333432674408,
0.6666666865348816,
0.8162840008735657
],
[
0.6666666865348816,
0.3333333432674408,
0.754954993724823
],
[
0.6666666865348816,
0.3333333432674408,
0.5735260248184204
],
[
0.6666666865348816,
0.3333333432674408,
0.06354500353336334
],
[
0.6666666865348816,
0.3333333432674408,
0.23909400403499603
]
] |
{
"a": 2.5358173847198486,
"b": 2.5358173847198486,
"c": 8.522268295288086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
BC7
|
hard_negative
| false
| null | 0
| 0.250453
| 0.230051
| true
|
[
"metallic"
] | null |
mp-1094219
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
50,
50,
50
] | 6
| 2
|
[
[
0,
0,
0.16564500331878662
],
[
0.3333333432674408,
0.6666666865348816,
0.32480698823928833
],
[
0,
0,
0.8414199948310852
],
[
0.3333333432674408,
0.6666666865348816,
0.0017920000245794654
],
[
0,
0,
0.4892269968986511
],
[
0.3333333432674408,
0.6666666865348816,
0.6771079897880554
]
] |
{
"a": 3.3354945182800293,
"b": 3.3354945182800293,
"c": 15.481374740600586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
MgSn
|
hard_negative
| false
| null | 0
| 0.103417
| -0.021907
| true
|
[
"metallic"
] | null |
mp-1094327
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0.9826110005378723
],
[
0.6666666865348816,
0.3333333432674408,
0.5322449803352356
],
[
0,
0,
0.31726500391960144
],
[
0.6666666865348816,
0.3333333432674408,
0.8177109956741333
],
[
0,
0,
0.69930100440979
],
[
0.6666666865348816,
0.3333333432674408,
0.1508679986000061
]
] |
{
"a": 4.172781944274902,
"b": 4.172781944274902,
"c": 16.008787155151367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
SrMg
|
hard_negative
| false
| null | 0
| 0.204643
| 0.137022
| true
|
[
"metallic"
] | null |
mp-1094429
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0.008616999723017216
],
[
0,
0,
0.6766489744186401
],
[
0.3333333432674408,
0.6666666865348816,
0.48265400528907776
],
[
0.3333333432674408,
0.6666666865348816,
0.8429679870605469
],
[
0,
0,
0.3166840076446533
],
[
0.3333333432674408,
0.6666666865348816,
0.17242799699306488
]
] |
{
"a": 3.1671483516693115,
"b": 3.1671483516693115,
"c": 13.177620887756348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
MgZn
|
hard_negative
| false
| null | 0
| 0.123691
| 0.017437
| true
|
[
"metallic"
] | null |
mp-1094499
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
22,
22,
22
] | 6
| 2
|
[
[
0,
0,
0.9942960143089294
],
[
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{
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| 156
|
MgTi
|
hard_negative
| false
| null | 0
| 0.137691
| 0.137691
| true
|
[
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mp-1094592
|
[
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[
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| 156
|
LiMg
|
hard_negative
| true
| 3
| 0
| 0.040842
| -0.011371
| true
|
[
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mp-1094620
|
[
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[
12,
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31
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| 156
|
MgGa
|
hard_negative
| false
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| 0.119141
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| true
|
[
"metallic"
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mp-1096929
|
[
"S",
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{
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| 156
|
Zr64S127
|
general_inorganic
| false
| null | 0.1044
| 0.02756
| -1.820977
| false
|
[
"sulfide"
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mp-1096941
|
[
"S",
"Cu"
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[
29,
16
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| 2
|
[
[
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{
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}
| 156
|
CuS
|
hard_negative
| false
| null | 0
| 0.293219
| 0.015434
| true
|
[
"sulfide",
"metallic"
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mp-1100827
|
[
"S",
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[
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16,
16,
16,
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16,
16,
16,
16,
16,
16,
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16
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| 2
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{
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}
| 156
|
Zr40S27
|
hard_negative
| false
| null | 0
| 0.147755
| -1.292167
| true
|
[
"sulfide",
"metallic"
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mp-1120762
|
[
"S",
"Cd"
] |
[
48,
48,
16
] | 3
| 2
|
[
[
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{
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}
| 156
|
Cd2S
|
general_inorganic
| false
| null | 0.6239
| 0.222422
| -0.295317
| false
|
[
"sulfide"
] | null |
mp-1203179
|
[
"I",
"Pb"
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[
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| 2
|
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{
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}
| 156
|
PbI2
|
general_inorganic
| false
| null | 2.282
| 0.000802
| -0.921065
| false
|
[
"halide"
] | null |
mp-1215293
|
[
"Mn",
"Zr"
] |
[
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
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{
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}
| 156
|
ZrMn3
|
hard_negative
| false
| null | 0
| 0.087385
| -0.053176
| true
|
[
"metallic"
] | null |
mp-1216967
|
[
"N",
"W"
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[
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74,
7,
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7,
7,
7,
7,
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7,
7,
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] | 26
| 2
|
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{
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| 156
|
W7N6
|
hard_negative
| false
| null | 0
| 0.145784
| -0.282912
| true
|
[
"metallic"
] | null |
mp-1218093
|
[
"Co",
"Ta"
] |
[
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 12
| 2
|
[
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{
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"alpha": 90,
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"gamma": 120
}
| 156
|
TaCo3
|
hard_negative
| false
| null | 0
| 0.106432
| -0.133735
| true
|
[
"metallic"
] | null |
mp-1220475
|
[
"S",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | 15
| 2
|
[
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0.14630499482154846,
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[
0.8302469849586487,
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{
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}
| 156
|
Nb7S8
|
hard_negative
| false
| null | 0
| 0.069394
| -1.227522
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1220681
|
[
"Se",
"Nb"
] |
[
41,
41,
34,
34,
34
] | 5
| 2
|
[
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{
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}
| 156
|
Nb2Se3
|
hard_negative
| false
| null | 0
| 0.11302
| -0.896609
| true
|
[
"metallic"
] | null |
mp-1224450
|
[
"In",
"Te"
] |
[
49,
49,
52,
52,
52
] | 5
| 2
|
[
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{
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}
| 156
|
In2Te3
|
hard_negative
| false
| null | 0
| 0.213348
| -0.233252
| true
|
[
"metallic"
] | null |
mp-1224879
|
[
"S",
"Ga"
] |
[
31,
31,
31,
31,
16,
16,
16,
16,
16,
16
] | 10
| 2
|
[
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"gamma": 120
}
| 156
|
Ga2S3
|
hard_negative
| false
| null | 0
| 0.48475
| -0.312764
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1226978
|
[
"Cd",
"Au"
] |
[
48,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | 11
| 2
|
[
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{
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"gamma": 120
}
| 156
|
Cd3Au8
|
hard_negative
| false
| null | 0
| 0.162706
| 0.003604
| true
|
[
"metallic"
] | null |
mp-1227597
|
[
"Be",
"Ir"
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[
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4,
4,
4,
4,
4,
4,
77,
77,
77,
77,
77,
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77
] | 53
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[
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{
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| 156
|
Be46Ir7
|
hard_negative
| false
| null | 0
| 0.038381
| -0.205399
| true
|
[
"metallic"
] | null |
mp-1227622
|
[
"Be",
"Ru"
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44,
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| 2
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{
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| 156
|
Be46Ru7
|
hard_negative
| false
| null | 0
| 0.150674
| -0.094058
| true
|
[
"metallic"
] | null |
mp-1227672
|
[
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| 156
|
Be46Rh7
|
hard_negative
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| -0.170261
| true
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[
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mp-1227691
|
[
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| 156
|
Be46Os7
|
hard_negative
| false
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| -0.073484
| true
|
[
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mp-1228684
|
[
"B",
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[
5,
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78
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|
[
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| 156
|
B2Pt3
|
hard_negative
| false
| null | 0
| 0.058686
| -0.126046
| true
|
[
"metallic"
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mp-1232344
|
[
"S",
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[
75,
16,
16
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|
[
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| 156
|
ReS2
|
hard_negative
| false
| null | 0
| 0.621667
| -0.280516
| true
|
[
"sulfide",
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mp-1355579
|
[
"O",
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| 156
|
FeO2
|
hard_negative
| false
| null | 0
| 0.279947
| -1.142629
| true
|
[
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mp-1356217
|
[
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| 156
|
SnO2
|
hard_negative
| false
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| 0.298114
| -1.809368
| true
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[
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mp-1356781
|
[
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| 156
|
CoO2
|
hard_negative
| false
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[
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mp-1358572
|
[
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| 156
|
CrO2
|
hard_negative
| false
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| 0.185105
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| true
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[
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mp-553880
|
[
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| 156
|
ZnS
|
general_inorganic
| false
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[
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mp-553916
|
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| 156
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| false
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mp-554004
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| 156
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| 156
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ZnS
|
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mp-555666
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| 156
|
ZnS
|
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mp-555773
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mp-555779
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| 156
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mp-555782
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| 156
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ZnS
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mp-556000
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| 156
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ZnS
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mp-556161
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| 156
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ZnS
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general_inorganic
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mp-556485
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16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0,
0,
0.8210920095443726
],
[
0.3333333432674408,
0.6666666865348816,
0.6566910147666931
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[
0.3333333432674408,
0.6666666865348816,
0.2505500018596649
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[
0,
0,
0.3329179883003235
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[
0,
0,
0.5764060020446777
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[
0,
0,
0.16808199882507324
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[
0.6666666865348816,
0.3333333432674408,
0.4146629869937897
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[
0.6666666865348816,
0.3333333432674408,
0.0858990028500557
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[
0.6666666865348816,
0.3333333432674408,
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[
0.3333333432674408,
0.6666666865348816,
0.8673400282859802
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[
0.3333333432674408,
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0.4957680106163025
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[
0.3333333432674408,
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[
0,
0,
0.22950099408626556
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[
0.6666666865348816,
0.3333333432674408,
0.4755629897117615
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
0,
0.6369659900665283
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[
0,
0,
0.9846879839897156
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[
0.6666666865348816,
0.3333333432674408,
0.14725899696350098
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[
0.3333333432674408,
0.6666666865348816,
0.31204599142074585
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[
0.3333333432674408,
0.6666666865348816,
0.9236360192298889
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[
0.3333333432674408,
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[
0,
0,
0.3940880000591278
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[
0.3333333432674408,
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0.5564020276069641
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[
0.6666666865348816,
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0.7970479726791382
]
] |
{
"a": 3.833383083343506,
"b": 3.833383083343506,
"c": 38.92690658569336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
ZnS
|
hard_negative
| false
| null | 0
| 0.210594
| -0.752105
| true
|
[
"sulfide",
"metallic"
] | null |
mp-557308
|
[
"S",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
[
0,
0,
0.5999836921691895
],
[
0.6666666865348816,
0.3333333432674408,
0.20007802546024323
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[
0.6666666865348816,
0.3333333432674408,
0.8000149130821228
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[
0.3333333432674408,
0.6666666865348816,
0.6999304890632629
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[
0,
0,
0.30002278089523315
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[
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0.00001359999987471383
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[
0.3333333432674408,
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0.9000480771064758
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[
0.6666666865348816,
0.3333333432674408,
0.5000402331352234
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[
0.3333333432674408,
0.6666666865348816,
0.10008934140205383
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[
0.3333333432674408,
0.6666666865348816,
0.4000062644481659
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[
0,
0,
0.07506643980741501
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[
0,
0,
0.6749315857887268
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[
0.3333333432674408,
0.6666666865348816,
0.974909245967865
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[
0.3333333432674408,
0.6666666865348816,
0.47497719526290894
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[
0.6666666865348816,
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0.5749714970588684
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[
0.3333333432674408,
0.6666666865348816,
0.7748568058013916
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[
0.6666666865348816,
0.3333333432674408,
0.2750108242034912
],
[
0.3333333432674408,
0.6666666865348816,
0.17502829432487488
],
[
0,
0,
0.3749820291996002
],
[
0.6666666865348816,
0.3333333432674408,
0.8750375509262085
]
] |
{
"a": 3.808469295501709,
"b": 3.808469295501709,
"c": 31.13634490966797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
ZnS
|
general_inorganic
| false
| null | 2.0245
| 0.000355
| -0.962343
| false
|
[
"sulfide"
] | null |
mp-567178
|
[
"I",
"Pb"
] |
[
82,
82,
82,
53,
53,
53,
53,
53,
53
] | 9
| 2
|
[
[
0,
0,
0.6662849187850952
],
[
0.3333333432674408,
0.6666666865348816,
0.3336050808429718
],
[
0.3333333432674408,
0.6666666865348816,
0.00014925000141374767
],
[
0.6666666865348816,
0.3333333432674408,
0.4181649684906006
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[
0.6666666865348816,
0.3333333432674408,
0.084687240421772
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[
0.3333333432674408,
0.6666666865348816,
0.5816128849983215
],
[
0,
0,
0.9155287146568298
],
[
0,
0,
0.24892200529575348
],
[
0.6666666865348816,
0.3333333432674408,
0.7510439157485962
]
] |
{
"a": 4.626127243041992,
"b": 4.626127243041992,
"c": 21.977432250976562,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
PbI2
|
general_inorganic
| false
| null | 2.3872
| 0.000854
| -0.921012
| false
|
[
"halide"
] | null |
mp-567199
|
[
"I",
"Pb"
] |
[
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15
| 2
|
[
[
0,
0,
0.852728009223938
],
[
0.3333333432674408,
0.6666666865348816,
0.45304396748542786
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[
0.3333333432674408,
0.6666666865348816,
0.6533294916152954
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[
0.3333333432674408,
0.6666666865348816,
0.253004789352417
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[
0.3333333432674408,
0.6666666865348816,
0.05298683047294617
],
[
0.6666666865348816,
0.3333333432674408,
0.10380072891712189
],
[
0.6666666865348816,
0.3333333432674408,
0.7039694786071777
],
[
0,
0,
0.20210707187652588
],
[
0.3333333432674408,
0.6666666865348816,
0.8019094467163086
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[
0.6666666865348816,
0.3333333432674408,
0.5038805603981018
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[
0,
0,
0.002134100068360567
],
[
0.6666666865348816,
0.3333333432674408,
0.3037935495376587
],
[
0.6666666865348816,
0.3333333432674408,
0.9035241603851318
],
[
0,
0,
0.4021278917789459
],
[
0,
0,
0.602656900882721
]
] |
{
"a": 4.627686977386475,
"b": 4.627686977386475,
"c": 36.673126220703125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
PbI2
|
general_inorganic
| false
| null | 2.3538
| 0.000816
| -0.921051
| false
|
[
"halide"
] | null |
mp-567246
|
[
"I",
"Pb"
] |
[
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 21
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.18074928224086761
],
[
0.3333333432674408,
0.6666666865348816,
0.4667312204837799
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[
0,
0,
0.8947018384933472
],
[
0.3333333432674408,
0.6666666865348816,
0.7515331506729126
],
[
0.3333333432674408,
0.6666666865348816,
0.6089038848876953
],
[
0.3333333432674408,
0.6666666865348816,
0.3240315318107605
],
[
0.3333333432674408,
0.6666666865348816,
0.0382908396422863
],
[
0.6666666865348816,
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0.9314611554145813
],
[
0,
0,
0.43024277687072754
],
[
0.6666666865348816,
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0.07492922246456146
],
[
0.6666666865348816,
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0.7880694270133972
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[
0,
0,
0.14418070018291473
],
[
0.6666666865348816,
0.3333333432674408,
0.36057981848716736
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[
0.3333333432674408,
0.6666666865348816,
0.8579424023628235
],
[
0,
0,
0.0016572599997743964
],
[
0.6666666865348816,
0.3333333432674408,
0.64551842212677
],
[
0,
0,
0.5723567605018616
],
[
0,
0,
0.2874700427055359
],
[
0.6666666865348816,
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0.2172916978597641
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[
0.6666666865348816,
0.3333333432674408,
0.5032937526702881
],
[
0,
0,
0.7150678038597107
]
] |
{
"a": 4.6291022300720215,
"b": 4.6291022300720215,
"c": 50.94172668457031,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
PbI2
|
general_inorganic
| false
| null | 2.4016
| 0.000865
| -0.921002
| false
|
[
"halide"
] | null |
mp-568619
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
6,
6,
6,
6,
6
] | 10
| 2
|
[
[
0,
0,
0.3997325003147125
],
[
0,
0,
0.8000776767730713
],
[
0.3333333432674408,
0.6666666865348816,
0.00008287999662570655
],
[
0.6666666865348816,
0.3333333432674408,
0.1999090164899826
],
[
0.3333333432674408,
0.6666666865348816,
0.5997816920280457
],
[
0,
0,
0.9504439830780029
],
[
0.6666666865348816,
0.3333333432674408,
0.3500215709209442
],
[
0.3333333432674408,
0.6666666865348816,
0.15011149644851685
],
[
0,
0,
0.5497273802757263
],
[
0.3333333432674408,
0.6666666865348816,
0.7501117587089539
]
] |
{
"a": 3.076525926589966,
"b": 3.076525926589966,
"c": 12.583700180053711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
SiC
|
general_inorganic
| false
| null | 1.751
| 0.001018
| -0.304928
| false
| null | null |
mp-568656
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20
| 2
|
[
[
0,
0,
0.19989743828773499
],
[
0,
0,
0.39993393421173096
],
[
0.3333333432674408,
0.6666666865348816,
0.29992610216140747
],
[
0,
0,
0.5999780297279358
],
[
0.3333333432674408,
0.6666666865348816,
0.9999759197235107
],
[
0.3333333432674408,
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0.7000062465667725
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[
0.6666666865348816,
0.3333333432674408,
0.8998901844024658
],
[
0,
0,
0.8000068664550781
],
[
0.6666666865348816,
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0.10002384334802628
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[
0.6666666865348816,
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0.49997827410697937
],
[
0.3333333432674408,
0.6666666865348816,
0.7752018570899963
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[
0.3333333432674408,
0.6666666865348816,
0.07521580159664154
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[
0,
0,
0.6749372482299805
],
[
0,
0,
0.27487874031066895
],
[
0.6666666865348816,
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0.1750282645225525
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[
0.6666666865348816,
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0.5751875638961792
],
[
0,
0,
0.4748983383178711
],
[
0.6666666865348816,
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0.9748988151550293
],
[
0.3333333432674408,
0.6666666865348816,
0.375137060880661
],
[
0,
0,
0.875003457069397
]
] |
{
"a": 3.0763702392578125,
"b": 3.0763702392578125,
"c": 25.168720245361328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
SiC
|
general_inorganic
| false
| null | 2.0052
| 0.000106
| -0.30584
| false
| null | null |
mp-568696
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 28
| 2
|
[
[
0,
0,
0.14284439384937286
],
[
0.3333333432674408,
0.6666666865348816,
0.6427915096282959
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[
0.3333333432674408,
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0.21421629190444946
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[
0.6666666865348816,
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0.07145783305168152
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[
0,
0,
0.8571229577064514
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[
0,
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0.5714430809020996
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[
0.3333333432674408,
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0.7857416868209839
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[
0.3333333432674408,
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0.35716426372528076
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[
0.3333333432674408,
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[
0,
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0.4285039007663727
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[
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[
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[
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[
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[
0,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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0.6963533163070679
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
0,
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[
0,
0,
0.6250049471855164
],
[
0.6666666865348816,
0.3333333432674408,
0.12503397464752197
]
] |
{
"a": 3.077044725418091,
"b": 3.077044725418091,
"c": 35.22248458862305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
SiC
|
general_inorganic
| false
| null | 1.8139
| 0.000021
| -0.305926
| false
| null | null |
mp-568735
|
[
"C",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 36
| 2
|
[
[
0,
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0.22221587598323822
],
[
0.6666666865348816,
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0.3333260416984558
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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0.70845627784729
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[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.7639100551605225
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.3194034993648529
],
[
0,
0,
0.48620137572288513
],
[
0.6666666865348816,
0.3333333432674408,
0.8193995952606201
],
[
0.3333333432674408,
0.6666666865348816,
0.6527425050735474
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[
0,
0,
0.8751147389411926
],
[
0.6666666865348816,
0.3333333432674408,
0.3751000165939331
]
] |
{
"a": 3.076136350631714,
"b": 3.076136350631714,
"c": 45.30955123901367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
SiC
|
general_inorganic
| false
| null | 1.998
| 0.000151
| -0.305795
| false
| null | null |
mp-569468
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 48
| 2
|
[
[
0,
0,
0.7656430006027222
],
[
0,
0,
0.14059600234031677
],
[
0,
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0.015629999339580536
],
[
0.3333333432674408,
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[
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[
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[
0,
0,
0.26563799381256104
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[
0.3333333432674408,
0.6666666865348816,
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[
0,
0,
0.6405929923057556
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[
0,
0,
0.8281360268592834
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[
0,
0,
0.39069101214408875
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[
0,
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0.5156329870223999
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[
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[
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[
0,
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0.9531090259552002
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[
0,
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0,
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0.18947599828243256
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[
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0,
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[
0.6666666865348816,
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[
0,
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0.6894869804382324
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[
0,
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0.06446400284767151
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0.3333333432674408,
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[
0,
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0.3333333432674408,
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[
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0.8144639730453491
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[
0.6666666865348816,
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0.40434199571609497
],
[
0.6666666865348816,
0.3333333432674408,
0.2168470025062561
],
[
0.3333333432674408,
0.6666666865348816,
0.001984999980777502
],
[
0.6666666865348816,
0.3333333432674408,
0.9667500257492065
],
[
0,
0,
0.4393720030784607
],
[
0.6666666865348816,
0.3333333432674408,
0.8418059945106506
],
[
0.3333333432674408,
0.6666666865348816,
0.626924991607666
],
[
0.6666666865348816,
0.3333333432674408,
0.591763973236084
],
[
0.6666666865348816,
0.3333333432674408,
0.34183698892593384
]
] |
{
"a": 4.337497711181641,
"b": 4.337497711181641,
"c": 125.80690002441406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CdI2
|
general_inorganic
| false
| null | 2.4139
| 0.000414
| -0.82667
| false
|
[
"halide"
] | null |
mp-569611
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 51
| 2
|
[
[
0,
0,
0.6029649972915649
],
[
0,
0,
0.7205700278282166
],
[
0.6666666865348816,
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0.36767399311065674
],
[
0,
0,
0.4852820038795471
],
[
0,
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],
[
0,
0,
0.5441460013389587
],
[
0,
0,
0.8970350027084351
],
[
0,
0,
0.3088110089302063
],
[
0.6666666865348816,
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0.2500079870223999
],
[
0,
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0.8382269740104675
],
[
0,
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[
0,
0,
0.6617680191993713
],
[
0.6666666865348816,
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0.014721999876201153
],
[
0.6666666865348816,
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],
[
0,
0,
0.07352200150489807
],
[
0,
0,
0.7794029712677002
],
[
0,
0,
0.19117499887943268
],
[
0.3333333432674408,
0.6666666865348816,
0.322376012802124
],
[
0.3333333432674408,
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],
[
0.3333333432674408,
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],
[
0.6666666865348816,
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[
0.6666666865348816,
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],
[
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[
0.3333333432674408,
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[
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[
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[
0,
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[
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[
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[
0,
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[
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[
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[
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0,
0,
0.001155999954789877
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[
0.6666666865348816,
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[
0,
0,
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[
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[
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[
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[
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[
0.6666666865348816,
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0.29524698853492737
],
[
0.6666666865348816,
0.3333333432674408,
0.8246669769287109
],
[
0.3333333432674408,
0.6666666865348816,
0.9694269895553589
],
[
0.6666666865348816,
0.3333333432674408,
0.7658550143241882
],
[
0.3333333432674408,
0.6666666865348816,
0.7341210246086121
],
[
0.3333333432674408,
0.6666666865348816,
0.2635689973831177
],
[
0.3333333432674408,
0.6666666865348816,
0.8517839908599854
],
[
0.3333333432674408,
0.6666666865348816,
0.4988430142402649
]
] |
{
"a": 4.334446430206299,
"b": 4.334446430206299,
"c": 127.15438842773438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CdI2
|
general_inorganic
| false
| null | 2.3628
| 0.001056
| -0.826027
| false
|
[
"halide"
] | null |
mp-569964
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24
| 2
|
[
[
0,
0,
0.9067169427871704
],
[
0,
0,
0.7807922959327698
],
[
0.3333333432674408,
0.6666666865348816,
0.2812301516532898
],
[
0,
0,
0.5312458872795105
],
[
0,
0,
0.405788779258728
],
[
0.3333333432674408,
0.6666666865348816,
0.1562807559967041
],
[
0,
0,
0.031242890283465385
],
[
0,
0,
0.6567102074623108
],
[
0.6666666865348816,
0.3333333432674408,
0.8106969594955444
],
[
0.3333333432674408,
0.6666666865348816,
0.0012085799826309085
],
[
0.6666666865348816,
0.3333333432674408,
0.5612933039665222
],
[
0,
0,
0.12622195482254028
],
[
0.3333333432674408,
0.6666666865348816,
0.3758772015571594
],
[
0.6666666865348816,
0.3333333432674408,
0.06129204109311104
],
[
0,
0,
0.25120967626571655
],
[
0.6666666865348816,
0.3333333432674408,
0.4356980323791504
],
[
0.6666666865348816,
0.3333333432674408,
0.1862909495830536
],
[
0.3333333432674408,
0.6666666865348816,
0.6267784237861633
],
[
0.6666666865348816,
0.3333333432674408,
0.31129026412963867
],
[
0.6666666865348816,
0.3333333432674408,
0.9366236925125122
],
[
0.3333333432674408,
0.6666666865348816,
0.7508748173713684
],
[
0.3333333432674408,
0.6666666865348816,
0.8768046498298645
],
[
0.6666666865348816,
0.3333333432674408,
0.6866239905357361
],
[
0.3333333432674408,
0.6666666865348816,
0.5012076497077942
]
] |
{
"a": 4.285099029541016,
"b": 4.285099029541016,
"c": 57.398040771484375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CdI2
|
general_inorganic
| false
| null | 2.3769
| 0.000313
| -0.82677
| false
|
[
"halide"
] | null |
mp-570136
|
[
"Cu",
"I"
] |
[
29,
29,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53
] | 12
| 2
|
[
[
0,
0,
0.7798108458518982
],
[
0.3333333432674408,
0.6666666865348816,
0.05345724895596504
],
[
0,
0,
0.4469415545463562
],
[
0,
0,
0.11358402669429779
],
[
0.6666666865348816,
0.3333333432674408,
0.7187065482139587
],
[
0.3333333432674408,
0.6666666865348816,
0.386827677488327
],
[
0,
0,
0.3320482671260834
],
[
0,
0,
0.6645117402076721
],
[
0.3333333432674408,
0.6666666865348816,
0.16872841119766235
],
[
0.3333333432674408,
0.6666666865348816,
0.5020573735237122
],
[
0.6666666865348816,
0.3333333432674408,
0.834550678730011
],
[
0,
0,
0.9987465739250183
]
] |
{
"a": 4.130597114562988,
"b": 4.130597114562988,
"c": 22.366891860961914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CuI
|
general_inorganic
| false
| null | 1.4615
| 0.000345
| -0.343073
| false
|
[
"halide"
] | null |
mp-570165
|
[
"Cd",
"I"
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 27
| 2
|
[
[
0,
0,
0.8055575489997864
],
[
0.3333333432674408,
0.6666666865348816,
0.3607064187526703
],
[
0,
0,
0.6944485902786255
],
[
0,
0,
0.9162677526473999
],
[
0.6666666865348816,
0.3333333432674408,
0.5837342143058777
],
[
0.6666666865348816,
0.3333333432674408,
0.027798980474472046
],
[
0,
0,
0.13930237293243408
],
[
0.6666666865348816,
0.3333333432674408,
0.472234308719635
],
[
0.6666666865348816,
0.3333333432674408,
0.24997617304325104
],
[
0,
0,
0.2232903689146042
],
[
0,
0,
0.5571251511573792
],
[
0,
0,
0.44551265239715576
],
[
0.3333333432674408,
0.6666666865348816,
0.2767084538936615
],
[
0.3333333432674408,
0.6666666865348816,
0.05448700115084648
],
[
0.3333333432674408,
0.6666666865348816,
0.6103272438049316
],
[
0.6666666865348816,
0.3333333432674408,
0.8896714448928833
],
[
0.6666666865348816,
0.3333333432674408,
0.7788467407226562
],
[
0.3333333432674408,
0.6666666865348816,
0.9428465962409973
],
[
0.6666666865348816,
0.3333333432674408,
0.11271677166223526
],
[
0,
0,
0.0010689799673855305
],
[
0.3333333432674408,
0.6666666865348816,
0.1658829152584076
],
[
0.6666666865348816,
0.3333333432674408,
0.3872830867767334
],
[
0,
0,
0.3341172933578491
],
[
0.3333333432674408,
0.6666666865348816,
0.8322648406028748
],
[
0.6666666865348816,
0.3333333432674408,
0.6677358150482178
],
[
0.3333333432674408,
0.6666666865348816,
0.49893173575401306
],
[
0.3333333432674408,
0.6666666865348816,
0.7211534976959229
]
] |
{
"a": 4.285091876983643,
"b": 4.285091876983643,
"c": 64.555419921875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 156
|
CdI2
|
general_inorganic
| false
| null | 2.3983
| 0.000203
| -0.82688
| false
|
[
"halide"
] | null |
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