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-1210818
|
[
"F",
"Lu"
] |
[
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|
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{
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"c": 6.761218547821045,
"alpha": 90,
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"gamma": 120
}
| 165
|
LuF3
|
general_inorganic
| false
| null | 7.6899
| 0
| -4.449161
| false
|
[
"halide"
] | null |
mp-1212889
|
[
"F",
"Dy"
] |
[
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 24
| 2
|
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{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 165
|
DyF3
|
general_inorganic
| false
| null | 7.8654
| 0.025541
| -4.474081
| false
|
[
"halide"
] | null |
mp-14012
|
[
"P",
"Cu"
] |
[
29,
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29,
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29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15
] | 24
| 2
|
[
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] |
{
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"alpha": 90,
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}
| 165
|
Cu3P
|
hard_negative
| false
| null | 0
| 0.026024
| -0.032592
| true
|
[
"metallic"
] | null |
mp-1557
|
[
"Mg",
"Au"
] |
[
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79
] | 24
| 2
|
[
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] |
{
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}
| 165
|
Mg3Au
|
hard_negative
| false
| null | 0
| 0.000438
| -0.392172
| true
|
[
"metallic"
] | null |
mp-23706
|
[
"H",
"Y"
] |
[
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39,
39,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
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{
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}
| 165
|
YH3
|
hard_negative
| false
| null | 0.0043
| 0.000211
| -0.71522
| false
| null | null |
mp-254
|
[
"F",
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[
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9,
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9,
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9,
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] | 24
| 2
|
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] |
{
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}
| 165
|
NdF3
|
general_inorganic
| false
| null | 7.6164
| 0
| -4.452366
| false
|
[
"halide"
] | null |
mp-2651
|
[
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] | 24
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] |
{
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| 165
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PrF3
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general_inorganic
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[
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mp-2750540
|
[
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| 165
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LiTe3
|
general_inorganic
| true
| 12
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[
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mp-28478
|
[
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| 165
|
NaTe3
|
general_inorganic
| false
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mp-505686
|
[
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| 165
|
GdH3
|
hard_negative
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[
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mp-510560
|
[
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| 165
|
CeF3
|
hard_negative
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[
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mp-632656
|
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| 165
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HoH3
|
hard_negative
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[
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mp-7634
|
[
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| 165
|
Cu3As
|
hard_negative
| false
| null | 0
| 0.068056
| 0.068056
| true
|
[
"metallic"
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mp-905
|
[
"F",
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[
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{
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| 165
|
LaF3
|
general_inorganic
| false
| null | 6.0429
| 0
| -4.508268
| false
|
[
"halide"
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mp-976578
|
[
"H",
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{
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| 165
|
NdH3
|
hard_negative
| false
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| 0
| -0.665591
| true
|
[
"metallic"
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mp-982384
|
[
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| 165
|
TbH3
|
hard_negative
| false
| null | 0
| 0
| -0.722232
| true
|
[
"metallic"
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mp-1008776
|
[
"C",
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[
38,
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6
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| 2
|
[
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| 166
|
SrC2
|
general_inorganic
| false
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| 0.201502
| 0.07418
| false
| null | null |
mp-1009653
|
[
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[
20,
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| 2
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[
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| 166
|
CaC2
|
general_inorganic
| false
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| 0.205214
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mp-1013526
|
[
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[
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[
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| 166
|
VS2
|
hard_negative
| false
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| 0.017861
| -1.183125
| true
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[
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mp-1014995
|
[
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0
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0,
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[
0.7416340112686157,
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]
] |
{
"a": 14.78955078125,
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"alpha": 90,
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"gamma": 120
}
| 166
|
CrN2
|
hard_negative
| false
| null | 0
| 0.368357
| -0.131101
| true
|
[
"metallic"
] | null |
mp-1018275
|
[
"P",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1020386666059494
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[
0.3333333432674408,
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0.057388998568058014
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[
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[
0,
0,
0.9426109790802002
]
] |
{
"a": 3.886030435562134,
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"c": 19.292430877685547,
"alpha": 90,
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"gamma": 120
}
| 166
|
GaP
|
general_inorganic
| false
| null | 0.8334
| 0.1342
| -0.374716
| false
| null | null |
mp-1024
|
[
"Ca",
"Ge"
] |
[
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 18
| 2
|
[
[
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[
0,
0,
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[
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0,
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[
0,
0,
0.3504990041255951
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[
0,
0,
0.814827024936676
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[
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] |
{
"a": 4.049275875091553,
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"c": 30.463411331176758,
"alpha": 90,
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"gamma": 120
}
| 166
|
CaGe2
|
hard_negative
| false
| null | 0
| 0.001824
| -0.553616
| true
|
[
"metallic"
] | null |
mp-10264
|
[
"Ni",
"Te"
] |
[
28,
28,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.7979502081871033
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[
0,
0,
0.8687164187431335
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0,
0.13128356635570526
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[
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[
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0.5893654227256775
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[
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]
] |
{
"a": 3.8603274822235107,
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"c": 20.058435440063477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
NiTe
|
hard_negative
| false
| null | 0
| 0
| -0.190416
| true
|
[
"metallic"
] | null |
mp-1038779
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
13,
13,
13
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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[
1,
1,
0.5
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[
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0.8333333134651184
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[
0,
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0
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[
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0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 2.98941969871521,
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"c": 15.014123916625977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgAl
|
hard_negative
| false
| null | 0
| 0.07535
| 0.065145
| true
|
[
"metallic"
] | null |
mp-1038887
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
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[
0.3333333432674408,
0.6666666865348816,
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[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 3.0677967071533203,
"b": 3.0677967071533203,
"c": 18.135557174682617,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CeMg
|
hard_negative
| false
| null | 0
| 0.048885
| 0.012493
| true
|
[
"metallic"
] | null |
mp-1038972
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
48,
48,
48
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
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[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
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[
0,
0,
0
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[
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0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.2249412536621094,
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"c": 14.451300621032715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgCd
|
hard_negative
| false
| null | 0
| 0.063498
| -0.031134
| true
|
[
"metallic"
] | null |
mp-1039275
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
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[
0.3333333432674408,
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[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 4.899964332580566,
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"c": 7.984124183654785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CaZn
|
hard_negative
| false
| null | 0
| 0.139067
| -0.108428
| true
|
[
"metallic"
] | null |
mp-1039305
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
83,
83,
83
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
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[
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0.8333333134651184
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[
0,
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0
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[
0.6666666865348816,
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0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.915008068084717,
"b": 3.915008068084717,
"c": 12.730812072753906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgBi
|
hard_negative
| false
| null | 0
| 0.071179
| -0.077709
| true
|
[
"metallic"
] | null |
mp-1039368
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
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[
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[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 3.6574978828430176,
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"c": 16.95867919921875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CaMg
|
hard_negative
| false
| null | 0
| 0.134366
| 0.046242
| true
|
[
"metallic"
] | null |
mp-1039529
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0,
0,
0.1244719997048378
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[
0.6666666865348816,
0.3333333432674408,
0.2088613361120224
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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
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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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0.8333333134651184
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[
0.8333333134651184,
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]
] |
{
"a": 6.132416248321533,
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"c": 15.705574035644531,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.00708
| -0.110418
| true
|
[
"metallic"
] | null |
mp-1040468
|
[
"H",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
1,
1,
1,
1,
1,
1
] | 24
| 2
|
[
[
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[
0,
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[
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] |
{
"a": 3.8400940895080566,
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"c": 35.15708541870117,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Si3H
|
general_inorganic
| false
| null | 0.9014
| 0.031947
| 0.029379
| false
| null | null |
mp-1051
|
[
"Ni",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36
| 2
|
[
[
0,
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0.8611931204795837
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[
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[
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[
0.9982201457023621,
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[
0.8324434161186218,
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[
0.8324434161186218,
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0.584806501865387
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[
0.33511319756507874,
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[
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1,
0.5
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[
0.6666666865348816,
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[
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[
0.16755659878253937,
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[
0.16755659878253937,
0.33511319756507874,
0.41519349813461304
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[
0.6648868322372437,
0.8324434161186218,
0.41519349813461304
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] |
{
"a": 4.892022609710693,
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"c": 23.92563819885254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
ErNi3
|
hard_negative
| false
| null | 0
| 0
| -0.436456
| true
|
[
"metallic"
] | null |
mp-1058315
|
[
"P",
"K"
] |
[
19,
19,
19,
15,
15,
15
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
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[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
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[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 4.697877407073975,
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"c": 11.916357040405273,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
KP
|
hard_negative
| false
| null | 0
| 1.008041
| 0.471454
| true
|
[
"metallic"
] | null |
mp-1060787
|
[
"P",
"Rb"
] |
[
37,
37,
37,
15,
15,
15
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
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[
0.3333333432674408,
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0.1666666716337204
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[
1,
1,
0.5
],
[
0.6666666865348816,
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0.8333333134651184
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] |
{
"a": 4.8878493309021,
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"c": 12.59379768371582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
RbP
|
hard_negative
| false
| null | 0
| 0.988017
| 0.62862
| true
|
[
"metallic"
] | null |
mp-1061635
|
[
"Mg",
"Nb"
] |
[
12,
12,
12,
41,
41,
41,
41,
41,
41
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
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[
0,
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0.22214500606060028
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0.3333333432674408,
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0.4445216655731201
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[
0.3333333432674408,
0.6666666865348816,
0.8888116478919983
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[
0,
0,
0.7778549790382385
]
] |
{
"a": 2.918104410171509,
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"c": 23.374008178710938,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgNb2
|
hard_negative
| false
| null | 0
| 0.299505
| 0.299505
| true
|
[
"metallic"
] | null |
mp-1061732
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
40,
40,
40,
40,
40,
40
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
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[
0,
0,
0.21942676603794098
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[
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[
0.3333333432674408,
0.6666666865348816,
0.8860934376716614
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[
0,
0,
0.7805732488632202
]
] |
{
"a": 3.2330479621887207,
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"c": 23.329540252685547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgZr2
|
hard_negative
| false
| null | 0
| 0.04072
| 0.04072
| true
|
[
"metallic"
] | null |
mp-1062939
|
[
"O",
"Co"
] |
[
27,
27,
27,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
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[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
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[
0.3333333432674408,
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[
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[
0,
0,
0.6031394600868225
],
[
0,
0,
0.3968605399131775
]
] |
{
"a": 2.77888822555542,
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"c": 14.76602840423584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CoO2
|
hard_negative
| false
| null | 0
| 0.106501
| -0.965932
| true
|
[
"oxide",
"metallic"
] | null |
mp-1068510
|
[
"In",
"Te"
] |
[
49,
49,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15
| 2
|
[
[
0.3333333432674408,
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[
0.3333333432674408,
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[
0,
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0.599291980266571
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[
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0.40070798993110657
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[
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0.7340413331985474
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[
0,
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0.2144860029220581
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[
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0.1188473328948021
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[
0,
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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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[
0,
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[
0.3333333432674408,
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] |
{
"a": 4.3481974601745605,
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"c": 29.3670711517334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
In2Te3
|
hard_negative
| false
| null | 0
| 0.067279
| -0.37932
| true
|
[
"metallic"
] | null |
mp-1070116
|
[
"Ga",
"Te"
] |
[
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 15
| 2
|
[
[
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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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"c": 24.80129623413086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ga2Te3
|
hard_negative
| false
| null | 0
| 0.335096
| -0.06714
| true
|
[
"metallic"
] | null |
mp-1072880
|
[
"Fe",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
26,
26,
26,
26,
26,
26
] | 18
| 2
|
[
[
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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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"c": 20.096410751342773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Nd2Fe
|
hard_negative
| false
| null | 0
| 0.357709
| 0.357709
| true
|
[
"metallic"
] | null |
mp-1073456
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 18
| 2
|
[
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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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}
| 166
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.185141
| 0.130842
| true
|
[
"metallic"
] | null |
mp-1073501
|
[
"Mg",
"Si"
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[
12,
12,
12,
14,
14,
14,
14,
14,
14
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| 2
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[
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| 166
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.141968
| 0.087668
| true
|
[
"metallic"
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mp-1077925
|
[
"Na",
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[
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11,
11,
11,
11,
11,
11,
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11,
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50,
50,
50,
50,
50
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{
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}
| 166
|
Na5Sn2
|
hard_negative
| false
| null | 0
| 0
| -0.240697
| true
|
[
"metallic"
] | null |
mp-1078164
|
[
"Sc",
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[
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56,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21
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| 166
|
Ba3Sc4
|
hard_negative
| false
| null | 0
| 0.411201
| 0.411201
| true
|
[
"metallic"
] | null |
mp-1079888
|
[
"Ti",
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[
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22,
34,
34,
34,
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34,
34,
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34,
34,
34,
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34
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{
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| 166
|
TiSe
|
hard_negative
| false
| null | 0
| 0.178417
| -1.184726
| true
|
[
"metallic"
] | null |
mp-1080111
|
[
"B",
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[
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5,
5,
5,
5,
5,
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5,
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42,
42,
42,
42,
42
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[
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{
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| 166
|
B3Mo
|
hard_negative
| false
| null | 0
| 0.002545
| -0.333936
| true
|
[
"metallic"
] | null |
mp-1080274
|
[
"Se",
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[
58,
58,
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34,
34,
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34,
34,
34
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| 2
|
[
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{
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| 166
|
CeSe2
|
general_inorganic
| false
| null | 1.1492
| 0.085811
| -1.853317
| false
| null | null |
mp-1080304
|
[
"Se",
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[
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| 2
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{
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| 166
|
CeSe2
|
general_inorganic
| false
| null | 0.8539
| 0.568347
| -1.370781
| false
| null | null |
mp-1080313
|
[
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{
"a": 4.300088405609131,
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"c": 36.00935745239258,
"alpha": 90,
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"gamma": 120
}
| 166
|
CeSe2
|
general_inorganic
| false
| null | 0.9877
| 0.086735
| -1.852393
| false
| null | null |
mp-1080863
|
[
"Se",
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[
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| 2
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0.23422741889953613,
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0.5315451622009277,
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[
0.23422741889953613,
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[
0.2626010775566101,
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0
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[
0.7373989224433899,
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0
],
[
0,
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0
],
[
0.2626010775566101,
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0
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[
0,
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0
],
[
0.7373989224433899,
0,
0
]
] |
{
"a": 22.994020462036133,
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"c": 25.085195541381836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CeSe2
|
general_inorganic
| false
| null | 1.0034
| 0.543662
| -1.395466
| false
| null | null |
mp-1094129
|
[
"Li",
"O"
] |
[
3,
3,
3,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.2765539884567261
],
[
0.6666666865348816,
0.3333333432674408,
0.05677933245897293
],
[
0.6666666865348816,
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0.6098873615264893
],
[
0.3333333432674408,
0.6666666865348816,
0.39011266827583313
],
[
0.3333333432674408,
0.6666666865348816,
0.9432206749916077
],
[
0,
0,
0.7234460115432739
]
] |
{
"a": 3.169921875,
"b": 3.169921875,
"c": 9.961256980895996,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
LiO2
|
hard_negative
| true
| 3
| 0.074
| 0.591488
| -0.534496
| false
|
[
"li",
"oxide"
] | null |
mp-1094181
|
[
"Mg",
"Hf"
] |
[
72,
72,
72,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
0.3333333432674408,
0.6666666865348816,
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],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 3.046797752380371,
"b": 3.046797752380371,
"c": 16.43734359741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
HfMg
|
hard_negative
| false
| null | 0
| 0.146669
| 0.146669
| true
|
[
"metallic"
] | null |
mp-1094247
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
50,
50,
50
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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[
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],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
]
] |
{
"a": 3.5107905864715576,
"b": 3.5107905864715576,
"c": 13.432721138000488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgSn
|
hard_negative
| false
| null | 0
| 0.030929
| -0.094395
| true
|
[
"metallic"
] | null |
mp-1094310
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
[
0,
0,
0.12473700195550919
],
[
0.6666666865348816,
0.3333333432674408,
0.208596333861351
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[
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[
0,
0,
0.875262975692749
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[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.3333333432674408,
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[
0.5,
0,
0
],
[
0.6666666865348816,
0.8333333134651184,
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[
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[
1,
1,
0.5
],
[
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[
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0.6666666865348816
],
[
0.8333333134651184,
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0.6666666865348816
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[
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0.8333333134651184
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 6.358297824859619,
"b": 6.358297824859619,
"c": 16.13239097595215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.004514
| -0.085647
| true
|
[
"metallic"
] | null |
mp-1094318
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
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0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 4.083613872528076,
"b": 4.083613872528076,
"c": 16.56724739074707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SrMg
|
hard_negative
| false
| null | 0
| 0.206277
| 0.138656
| true
|
[
"metallic"
] | null |
mp-1094363
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
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[
0,
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0
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[
0.3333333432674408,
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] |
{
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"c": 16.62704086303711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
YMg
|
hard_negative
| false
| null | 0
| 0.145751
| 0.071374
| true
|
[
"metallic"
] | null |
mp-1094418
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18
| 2
|
[
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[
0.8333333134651184,
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]
] |
{
"a": 6.043277740478516,
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"c": 14.77487564086914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
YMg2
|
hard_negative
| false
| null | 0
| 0.010634
| -0.05249
| true
|
[
"metallic"
] | null |
mp-1094477
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
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0.6666666865348816,
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1,
1,
0.5
],
[
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] |
{
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"c": 13.228927612304688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgZn
|
hard_negative
| false
| null | 0
| 0.11176
| 0.005506
| true
|
[
"metallic"
] | null |
mp-1094479
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
40,
40,
40
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
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[
1,
1,
0.5
],
[
0.6666666865348816,
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] |
{
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"c": 16.585159301757812,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgZr
|
hard_negative
| false
| null | 0
| 0.071739
| 0.071739
| true
|
[
"metallic"
] | null |
mp-1094571
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
51,
51,
51
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
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[
1,
1,
0.5
],
[
0.6666666865348816,
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]
] |
{
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"c": 12.054940223693848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgSb
|
hard_negative
| false
| null | 0
| 0.088266
| -0.268511
| true
|
[
"metallic"
] | null |
mp-1094578
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
12,
12,
12
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
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[
1,
1,
0.5
],
[
0.6666666865348816,
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] |
{
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"c": 15.243156433105469,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
LiMg
|
hard_negative
| true
| 3
| 0
| 0.029402
| -0.022811
| true
|
[
"li",
"metallic"
] | null |
mp-1094617
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
31,
31,
31
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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[
1,
1,
0.5
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] |
{
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"c": 13.349428176879883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgGa
|
hard_negative
| false
| null | 0
| 0.061826
| -0.071398
| true
|
[
"metallic"
] | null |
mp-1095461
|
[
"Co",
"Nd"
] |
[
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60,
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60,
60,
60,
60,
60,
60,
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27,
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27,
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27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
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{
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}
| 166
|
NdCo3
|
hard_negative
| false
| null | 0
| 0.016893
| -0.001818
| true
|
[
"metallic"
] | null |
mp-1095497
|
[
"Y",
"Ir"
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[
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77,
77,
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77,
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] | 36
| 2
|
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[
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] |
{
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}
| 166
|
YIr3
|
hard_negative
| false
| null | 0
| 0.015701
| -0.584822
| true
|
[
"metallic"
] | null |
mp-1095561
|
[
"Ni",
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[
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28,
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28,
28,
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28,
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28,
28,
28
] | 36
| 2
|
[
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] |
{
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}
| 166
|
NdNi3
|
hard_negative
| false
| null | 0
| 0
| -0.309905
| true
|
[
"metallic"
] | null |
mp-1095562
|
[
"Co",
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] |
[
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| 166
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SmCo3
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mp-1101819
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| 166
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DyFe3
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mp-1101882
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| 166
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NdIr3
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mp-1101900
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| 166
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LuCo3
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mp-1101986
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| 166
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GdNi3
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mp-1102049
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mp-1102684
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mp-1102848
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mp-1103015
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| 166
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TmFe3
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mp-1103088
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| 166
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mp-1103188
|
[
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| 166
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Zr3Te
|
hard_negative
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[
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mp-1103465
|
[
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| 166
|
TiBe3
|
hard_negative
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[
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mp-1103826
|
[
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| 166
|
Ta7Fe6
|
hard_negative
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|
[
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mp-1103885
|
[
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| 166
|
Nb6Fe7
|
hard_negative
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[
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mp-1103939
|
[
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Mn6Si7
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mp-1103958
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GdIr3
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mp-1104033
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Nb6Cr7
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mp-1104237
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| 166
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{
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}
| 166
|
Nb6Zn7
|
hard_negative
| false
| null | 0
| 0
| -0.137138
| true
|
[
"metallic"
] | null |
mp-1104548
|
[
"Co",
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{
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}
| 166
|
Ta7Co6
|
hard_negative
| false
| null | 0
| 0.001463
| -0.234985
| true
|
[
"metallic"
] | null |
mp-1104956
|
[
"Fe",
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[
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] |
{
"a": 4.862341403961182,
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"c": 26.222705841064453,
"alpha": 90,
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"gamma": 120
}
| 166
|
Ta6Fe7
|
hard_negative
| false
| null | 0
| 0
| -0.1894
| true
|
[
"metallic"
] | null |
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