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-754382
|
[
"He"
] |
[
2
] | 1
| 1
|
[
[
0,
0,
0
]
] |
{
"a": 2.8283872604370117,
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"c": 2.694469451904297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
He
|
general_inorganic
| false
| null | 16.586399
| 0.003567
| 0.003567
| false
| null | null |
mp-754417
|
[
"H"
] |
[
1
] | 1
| 1
|
[
[
0,
0,
0.5
]
] |
{
"a": 2.8506360054016113,
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
H2
|
hard_negative
| false
| null | 0
| 0.379025
| 0.379025
| true
|
[
"metallic"
] | null |
mp-1007760
|
[
"Ge"
] |
[
32,
32,
32,
32
] | 4
| 1
|
[
[
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] |
{
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"beta": 90,
"gamma": 120
}
| 194
|
Ge
|
hard_negative
| false
| null | 0
| 0.016677
| 0.016677
| true
|
[
"metallic"
] | null |
mp-1008733
|
[
"Ge"
] |
[
32,
32
] | 2
| 1
|
[
[
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] |
{
"a": 2.9836061000823975,
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"c": 4.727595806121826,
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"beta": 90,
"gamma": 120
}
| 194
|
Ge
|
hard_negative
| false
| null | 0
| 0.331138
| 0.331138
| true
|
[
"metallic"
] | null |
mp-1061298
|
[
"N"
] |
[
7,
7
] | 2
| 1
|
[
[
0.6666666865348816,
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0.25
],
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] |
{
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"gamma": 120
}
| 194
|
N2
|
hard_negative
| false
| null | 0
| 3.630318
| 3.630318
| true
|
[
"metallic"
] | null |
mp-10649
|
[
"Si"
] |
[
14,
14
] | 2
| 1
|
[
[
0.3333333432674408,
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0.25
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{
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}
| 194
|
Si
|
hard_negative
| false
| null | 0
| 0.51295
| 0.51295
| true
|
[
"metallic"
] | null |
mp-1066100
|
[
"O"
] |
[
8,
8,
8,
8
] | 4
| 1
|
[
[
0.3333333432674408,
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[
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{
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"gamma": 120
}
| 194
|
O2
|
hard_negative
| false
| null | 0
| 0.12571
| 0.12571
| true
|
[
"oxide",
"metallic"
] | null |
mp-1091415
|
[
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
32,
32
] | 8
| 1
|
[
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{
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}
| 194
|
Ge
|
hard_negative
| false
| null | 0
| 0.006874
| 0.006874
| true
|
[
"metallic"
] | null |
mp-1120747
|
[
"Si"
] |
[
14,
14,
14,
14,
14,
14
] | 6
| 1
|
[
[
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[
0.16631770133972168,
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{
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}
| 194
|
Si
|
hard_negative
| false
| null | 0
| 0.453742
| 0.453742
| true
|
[
"metallic"
] | null |
mp-1187761
|
[
"Xe"
] |
[
54,
54,
54,
54
] | 4
| 1
|
[
[
0,
0,
0
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[
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[
0,
0,
0.5
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[
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]
] |
{
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}
| 194
|
Xe
|
general_inorganic
| false
| null | 6.1794
| 0.001494
| 0.001494
| false
| null | null |
mp-1203790
|
[
"Si"
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[
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14,
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14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 68
| 1
|
[
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] |
{
"a": 10.366630554199219,
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}
| 194
|
Si
|
general_inorganic
| false
| null | 1.36
| 0.084393
| 0.084393
| false
| null | null |
mp-165
|
[
"Si"
] |
[
14,
14,
14,
14
] | 4
| 1
|
[
[
0.3333333432674408,
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[
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]
] |
{
"a": 3.83131742477417,
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"c": 6.332622051239014,
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}
| 194
|
Si
|
general_inorganic
| false
| null | 0.4389
| 0.013607
| 0.013607
| false
| null | null |
mp-23156
|
[
"He"
] |
[
2,
2
] | 2
| 1
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.8424723148345947,
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"c": 4.62489652633667,
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"beta": 90,
"gamma": 120
}
| 194
|
He
|
general_inorganic
| false
| null | 17.7675
| 0.00151
| 0.00151
| false
| null | null |
mp-23907
|
[
"H"
] |
[
1,
1
] | 2
| 1
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 3.900398015975952,
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}
| 194
|
H2
|
general_inorganic
| false
| null | 7.4848
| 2.330814
| 2.330814
| false
| null | null |
mp-24504
|
[
"H"
] |
[
1,
1,
1,
1
] | 4
| 1
|
[
[
0.3333333432674408,
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[
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] |
{
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}
| 194
|
H2
|
general_inorganic
| false
| null | 8.0699
| 0.00244
| 0.00244
| false
| null | null |
mp-567365
|
[
"Kr"
] |
[
36,
36
] | 2
| 1
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
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"c": 6.745858192443848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Kr
|
general_inorganic
| false
| null | 7.1771
| 0.00738
| 0.00738
| false
| null | null |
mp-568145
|
[
"Ar"
] |
[
18,
18
] | 2
| 1
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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]
] |
{
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}
| 194
|
Ar
|
general_inorganic
| false
| null | 8.4898
| 0.003445
| 0.003445
| false
| null | null |
mp-570510
|
[
"Xe"
] |
[
54,
54
] | 2
| 1
|
[
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Xe
|
general_inorganic
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mp-606949
|
[
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| 194
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C
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hard_negative
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[
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mp-611426
|
[
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[
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C
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mp-616440
|
[
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C
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general_inorganic
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mp-672233
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[
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N2
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general_inorganic
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mp-80
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Sb
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mp-976347
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[
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Kr
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general_inorganic
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mp-154
|
[
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N2
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mp-672234
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[
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[
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N2
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general_inorganic
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mp-999498
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[
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N2
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general_inorganic
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mp-1104795
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[
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[
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Sb
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mp-118
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P
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mp-1198724
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P
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general_inorganic
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mp-561513
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S
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mp-1196985
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| 200
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B
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mp-25
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| 205
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N2
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mp-1080106
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| 206
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Ge
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hard_negative
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mp-168
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[
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| 206
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Si
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mp-24
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| 206
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C
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general_inorganic
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mp-1018088
|
[
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[
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| 214
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C
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mp-1080711
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| 217
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Si
|
general_inorganic
| false
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| 0.107477
| false
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mp-10
|
[
"As"
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[
33
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| 1
|
[
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{
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| 221
|
As
|
hard_negative
| false
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| 0.112397
| true
|
[
"metallic"
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mp-1062055
|
[
"Br"
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[
35,
35,
35
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| 1
|
[
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0
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[
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| 221
|
Br
|
hard_negative
| false
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| 0.600182
| 0.600182
| true
|
[
"halide",
"metallic"
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mp-10654
|
[
"Te"
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[
52
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| 1
|
[
[
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{
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| 221
|
Te
|
hard_negative
| false
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| 0.046552
| 0.046552
| true
|
[
"metallic"
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mp-10869
|
[
"S"
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[
16
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|
[
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{
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| 221
|
S
|
hard_negative
| false
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| 0.626441
| 0.626441
| true
|
[
"sulfide",
"metallic"
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mp-1188817
|
[
"C"
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6,
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6,
6,
6,
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| 221
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C
|
hard_negative
| false
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| 0.765224
| true
|
[
"metallic"
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mp-133
|
[
"Sb"
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[
51
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| 1
|
[
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{
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| 221
|
Sb
|
hard_negative
| false
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| 0.046442
| 0.046442
| true
|
[
"metallic"
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mp-53
|
[
"P"
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[
15
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| 1
|
[
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| 221
|
P
|
hard_negative
| false
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| true
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[
"metallic"
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mp-7755
|
[
"Se"
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[
34
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|
[
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{
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| 221
|
Se
|
hard_negative
| false
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| 0.254081
| true
|
[
"metallic"
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mp-998866
|
[
"C"
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[
6
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|
[
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| 221
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C
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hard_negative
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[
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mp-21848
|
[
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[
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| 223
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F2
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hard_negative
| false
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[
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mp-971662
|
[
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| 223
|
Si
|
general_inorganic
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mp-10630
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[
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[
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| 225
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Sb
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hard_negative
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mp-1096826
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[
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[
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| 225
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As
|
hard_negative
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[
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mp-111
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[
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[
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[
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| 225
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Ne
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general_inorganic
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mp-1202723
|
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| 225
|
B
|
hard_negative
| false
| null | 0
| 0.321431
| 0.321431
| true
|
[
"metallic"
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mp-12093
|
[
"Ge"
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[
32,
32,
32,
32
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|
[
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| 225
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Ge
|
hard_negative
| false
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| 0.334029
| true
|
[
"metallic"
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mp-27
|
[
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[
14,
14,
14,
14
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|
[
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| 225
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Si
|
hard_negative
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[
"metallic"
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mp-611517
|
[
"Xe"
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[
54,
54,
54,
54
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|
[
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| 225
|
Xe
|
general_inorganic
| false
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| null | null |
mp-612118
|
[
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[
36,
36,
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36
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[
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| 225
|
Kr
|
general_inorganic
| false
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mp-614456
|
[
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[
2,
2,
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2
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[
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| 225
|
He
|
general_inorganic
| false
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mp-674158
|
[
"P"
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[
15,
15,
15,
15
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[
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| 225
|
P
|
general_inorganic
| false
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mp-684673
|
[
"S"
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[
16,
16,
16,
16
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[
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|
S
|
hard_negative
| false
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| 1.301283
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[
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mp-721759
|
[
"N"
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[
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[
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N2
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hard_negative
| false
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[
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mp-998861
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[
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[
35,
35,
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35
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Br
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hard_negative
| false
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[
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mp-1057818
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[
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[
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O2
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hard_negative
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[
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mp-1197020
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{
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| 227
|
Si
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general_inorganic
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| 0.393193
| 0.393193
| false
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mp-32
|
[
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[
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| 227
|
Ge
|
hard_negative
| false
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| 0
| 0
| true
|
[
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mp-1014212
|
[
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[
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| 1
|
[
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| 229
|
Si
|
hard_negative
| false
| null | 0
| 0.525496
| 0.525496
| true
|
[
"metallic"
] | null |
mp-1063988
|
[
"S"
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[
16,
16
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| 1
|
[
[
0,
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0
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[
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{
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}
| 229
|
S
|
hard_negative
| false
| null | 0
| 1.137484
| 1.137484
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1072544
|
[
"Si"
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[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
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|
[
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| 229
|
Si
|
general_inorganic
| false
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| 0.222399
| 0.222399
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mp-119
|
[
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[
34,
34
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|
[
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| 229
|
Se
|
hard_negative
| false
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| 0.595627
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|
[
"metallic"
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mp-570002
|
[
"C"
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[
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6,
6,
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| 229
|
C
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general_inorganic
| false
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| false
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mp-632250
|
[
"H"
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[
1,
1
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[
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| 229
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H2
|
general_inorganic
| false
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| 2.332232
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mp-673171
|
[
"Br"
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[
35,
35
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| 1
|
[
[
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| 229
|
Br
|
hard_negative
| false
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| 0.629577
| true
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[
"halide",
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mp-684663
|
[
"I"
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[
53,
53
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|
[
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| 229
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I
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hard_negative
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[
"halide",
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mp-7761
|
[
"Sb"
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[
51,
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[
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| 229
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Sb
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hard_negative
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[
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mp-974400
|
[
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[
36,
36
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[
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| 229
|
Kr
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general_inorganic
| false
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mp-998883
|
[
"Ge"
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[
32,
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[
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| 229
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Ge
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hard_negative
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| true
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[
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mp-1178952
|
[
"Te"
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[
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[
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| 26
|
Te
|
hard_negative
| false
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[
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mp-561370
|
[
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| 29
|
S
|
general_inorganic
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[
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mp-1196831
|
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0.33200767636299133,
0.9711228013038635,
0.09344585239887238
],
[
0.36529481410980225,
0.2647576630115509,
0.23462572693824768
],
[
0.667992353439331,
0.5288771986961365,
0.5934458374977112
],
[
0.16662417352199554,
0.20900849997997284,
0.5952767729759216
],
[
0.2535772919654846,
0.976886510848999,
0.19633382558822632
],
[
0.18225495517253876,
0.5950803160667419,
0.10055039077997208
],
[
0.667992353439331,
0.028877180069684982,
0.9065541625022888
],
[
0.16662417352199554,
0.709008514881134,
0.9047232270240784
],
[
0.43851399421691895,
0.10203996300697327,
0.07252757996320724
],
[
0.2535772919654846,
0.47688648104667664,
0.3036661744117737
],
[
0.7535772919654846,
0.023113509640097618,
0.19633382558822632
],
[
0.24642272293567657,
0.976886510848999,
0.8036661744117737
],
[
0.8333758115768433,
0.790991485118866,
0.404723197221756
],
[
0.41101086139678955,
0.9129990339279175,
0.26104748249053955
],
[
0.24642272293567657,
0.47688648104667664,
0.6963338255882263
],
[
0.8333758115768433,
0.29099148511886597,
0.09527680277824402
],
[
0.02723412960767746,
0.6981573104858398,
0.8182974457740784
],
[
0.938513994216919,
0.39796003699302673,
0.42747241258621216
],
[
0.47276586294174194,
0.6981573104858398,
0.18170253932476044
],
[
0.08898913860321045,
0.4129990339279175,
0.7610474824905396
],
[
0.16799232363700867,
0.9711228013038635,
0.9065541625022888
],
[
0.36529481410980225,
0.7647576928138733,
0.2653742730617523
],
[
0.43851399421691895,
0.6020399332046509,
0.42747241258621216
],
[
0.41101086139678955,
0.4129990339279175,
0.23895253241062164
],
[
0.18225495517253876,
0.09508029371500015,
0.3994496166706085
],
[
0.13470518589019775,
0.7647576928138733,
0.7346256971359253
],
[
0.5889891386032104,
0.5870009660720825,
0.7610474824905396
],
[
0.9110108613967896,
0.5870009660720825,
0.23895253241062164
]
] |
{
"a": 8.940872192382812,
"b": 13.558147430419922,
"c": 18.81083869934082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 60
|
S
|
general_inorganic
| false
| null | 2.5982
| 0.013946
| 0.013946
| false
|
[
"sulfide"
] | null |
mp-560602
|
[
"O"
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 1
|
[
[
0.7656855583190918,
0.3653576970100403,
0.01449820026755333
],
[
0.456219345331192,
0.9510571956634521,
0.6868257522583008
],
[
0.2656855285167694,
0.13464230298995972,
0.9855018258094788
],
[
0.7343144416809082,
0.6346423029899597,
0.5144981741905212
],
[
0.2656855285167694,
0.3653576970100403,
0.48550179600715637
],
[
0.1539917141199112,
0.18474188446998596,
0.11781933903694153
],
[
0.65399169921875,
0.18474188446998596,
0.38218066096305847
],
[
0.04378065839409828,
0.048942819237709045,
0.18682576715946198
],
[
0.9562193155288696,
0.5489428043365479,
0.31317421793937683
],
[
0.04378065839409828,
0.45105716586112976,
0.6868257522583008
],
[
0.5437806844711304,
0.048942819237709045,
0.31317421793937683
],
[
0.7656855583190918,
0.13464230298995972,
0.5144981741905212
],
[
0.2343144565820694,
0.6346423029899597,
0.9855018258094788
],
[
0.9562193155288696,
0.9510571956634521,
0.8131742477416992
],
[
0.456219345331192,
0.5489428043365479,
0.18682576715946198
],
[
0.65399169921875,
0.31525811553001404,
0.8821806311607361
],
[
0.34600830078125,
0.8152580857276917,
0.6178193688392639
],
[
0.7343144416809082,
0.8653576970100403,
0.01449820026755333
],
[
0.84600830078125,
0.6847419142723083,
0.38218066096305847
],
[
0.1539917141199112,
0.31525811553001404,
0.6178193688392639
],
[
0.2343144565820694,
0.8653576970100403,
0.48550179600715637
],
[
0.5437806844711304,
0.45105716586112976,
0.8131742477416992
],
[
0.84600830078125,
0.8152580857276917,
0.8821806311607361
],
[
0.34600830078125,
0.6847419142723083,
0.11781933903694153
]
] |
{
"a": 6.652597904205322,
"b": 6.768102169036865,
"c": 7.450437068939209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 61
|
O2
|
general_inorganic
| false
| null | 1.3241
| 0.411299
| 0.411299
| false
|
[
"oxide"
] | null |
mp-1176403
|
[
"N"
] |
[
7,
7,
7,
7
] | 4
| 1
|
[
[
0.5267606973648071,
0.8587507605552673,
0.75
],
[
0.026760689914226532,
0.6412492394447327,
0.75
],
[
0.9732393026351929,
0.3587507903575897,
0.25
],
[
0.47323930263519287,
0.14124920964241028,
0.25
]
] |
{
"a": 2.1735312938690186,
"b": 3.205716371536255,
"c": 6.2885613441467285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 62
|
N2
|
hard_negative
| false
| null | 0
| 1.088252
| 1.088252
| true
|
[
"metallic"
] | null |
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