mp_id
stringlengths 4
38
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200
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200
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dict | spacegroup_number
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1073268
|
[
"Mg",
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[
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| 2
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| 10
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.230318
| 0.176019
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|
[
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mp-1075211
|
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| 10
|
Mg3Si4
|
hard_negative
| false
| null | 0
| 0.264224
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| true
|
[
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mp-1075532
|
[
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| 2
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| 10
|
Mg5Si6
|
hard_negative
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[
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mp-1080347
|
[
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[
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| 10
|
CeSe2
|
general_inorganic
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| 0.272774
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| null | null |
mp-1080628
|
[
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| 10
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CeSe2
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general_inorganic
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mp-1096934
|
[
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| 10
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CrN2
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hard_negative
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mp-1101145
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Te16Rh15
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mp-1179617
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W17O47
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hard_negative
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mp-1180197
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| 10
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MoO5
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mp-1181340
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| 10
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Fe3O4
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mp-1181546
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| 10
|
Fe3O4
|
hard_negative
| false
| null | 0
| 0.073387
| -1.569255
| true
|
[
"oxide",
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mp-1181766
|
[
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| 10
|
FeO2
|
hard_negative
| false
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| 0.180203
| -1.242373
| true
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[
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mp-1188928
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[
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| 10
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In9Cu11
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hard_negative
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[
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mp-1199711
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[
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| 10
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Si18O29
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Zr20Sn13
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mp-1216708
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| 10
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V3Ni2
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mp-1216851
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}
| 10
|
V32N3
|
hard_negative
| false
| null | 0
| 0.007783
| -0.283197
| true
|
[
"metallic"
] | null |
mp-1217152
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
8,
8,
8
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| 2
|
[
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}
| 10
|
Ti2O
|
hard_negative
| false
| null | 0
| 0.064409
| -1.971154
| true
|
[
"oxide",
"metallic"
] | null |
mp-1217429
|
[
"Rh",
"Te"
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[
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52,
52,
52,
52,
45,
45,
45,
45,
45,
45,
45,
45,
45
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| 2
|
[
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{
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}
| 10
|
Te16Rh9
|
hard_negative
| false
| null | 0
| 0
| -0.445756
| true
|
[
"metallic"
] | null |
mp-1217804
|
[
"Al",
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73,
73,
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13,
13,
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13
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| 2
|
[
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| 10
|
Ta11Al4
|
hard_negative
| false
| null | 0
| 0.022965
| -0.213597
| true
|
[
"metallic"
] | null |
mp-1217869
|
[
"Ti",
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[
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
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| 2
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{
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| 10
|
Ti24Pb19
|
hard_negative
| false
| null | 0
| 0.007046
| -0.068677
| true
|
[
"metallic"
] | null |
mp-1219822
|
[
"Ni",
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[
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | 15
| 2
|
[
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{
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"gamma": 90
}
| 10
|
Ni7Sn8
|
hard_negative
| false
| null | 0
| 0.004871
| -0.227433
| true
|
[
"metallic"
] | null |
mp-1220379
|
[
"Nb",
"Rh"
] |
[
41,
41,
45,
45,
45,
45
] | 6
| 2
|
[
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{
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}
| 10
|
NbRh2
|
hard_negative
| false
| null | 0
| 0.135077
| -0.337605
| true
|
[
"metallic"
] | null |
mp-1223755
|
[
"In",
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[
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] | 24
| 2
|
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{
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"alpha": 90,
"beta": 92.70164489746094,
"gamma": 90
}
| 10
|
InPt2
|
hard_negative
| false
| null | 0
| 0.028407
| -0.491487
| true
|
[
"metallic"
] | null |
mp-1223977
|
[
"In",
"Pt"
] |
[
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
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0.7486967444419861,
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{
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"gamma": 90
}
| 10
|
In5Pt11
|
hard_negative
| false
| null | 0
| 0.019108
| -0.480797
| true
|
[
"metallic"
] | null |
mp-1228008
|
[
"Ba",
"Bi"
] |
[
56,
83,
83,
83,
83,
83
] | 6
| 2
|
[
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0
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0.32161998748779297
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0.5,
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0
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{
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"alpha": 90,
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"gamma": 90
}
| 10
|
BaBi5
|
hard_negative
| false
| null | 0
| 0.101325
| -0.217893
| true
|
[
"metallic"
] | null |
mp-1238961
|
[
"O",
"Ta"
] |
[
73,
73,
8,
8,
8,
8,
8
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| 2
|
[
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0.18976056575775146,
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{
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| 10
|
Ta2O5
|
general_inorganic
| false
| null | 2.341
| 0.013927
| -3.332636
| false
|
[
"oxide"
] | null |
mp-1251148
|
[
"F",
"Al"
] |
[
13,
13,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
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{
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}
| 10
|
AlF3
|
general_inorganic
| false
| null | 7.4507
| 0.036151
| -3.829618
| false
|
[
"halide"
] | null |
mp-2039648
|
[
"O",
"Cr"
] |
[
24,
24,
8,
8
] | 4
| 2
|
[
[
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[
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{
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| 10
|
CrO
|
hard_negative
| false
| null | 0
| 0.133621
| -1.870891
| true
|
[
"oxide",
"metallic"
] | null |
mp-27732
|
[
"O",
"W"
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[
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{
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| 10
|
W10O29
|
hard_negative
| false
| null | 0
| 0.012998
| -2.166002
| true
|
[
"oxide",
"metallic"
] | null |
mp-559445
|
[
"O",
"V"
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[
23,
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] | 12
| 2
|
[
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{
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| 10
|
VO2
|
general_inorganic
| false
| null | 1.2536
| 0.53868
| -1.983788
| false
|
[
"oxide"
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mp-560708
|
[
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}
| 10
|
SiO2
|
general_inorganic
| false
| null | 5.8192
| 0.015351
| -3.257481
| false
|
[
"oxide",
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mp-567345
|
[
"Nb",
"Rh"
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[
41,
41,
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45,
45,
45
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| 2
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[
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}
| 10
|
NbRh
|
hard_negative
| false
| null | 0
| 0.015612
| -0.385705
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[
"metallic"
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mp-569073
|
[
"Li",
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[
3,
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50
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[
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{
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}
| 10
|
LiSn
|
hard_negative
| true
| 3
| 0
| 0
| -0.325867
| true
|
[
"li",
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mp-684657
|
[
"O",
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{
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| 10
|
Pd7O8
|
hard_negative
| false
| null | 0
| 0.047402
| -0.729964
| true
|
[
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mp-796336
|
[
"O",
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| 2
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{
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| 10
|
MnO2
|
general_inorganic
| false
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| 0.036088
| -1.78644
| false
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[
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mp-907
|
[
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| 10
|
W18O49
|
hard_negative
| false
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| 0.003068
| -2.153271
| true
|
[
"oxide",
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mp-1342078
|
[
"Te",
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| 100
|
LaTe2
|
hard_negative
| false
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| 0.000435
| -1.682236
| true
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[
"metallic"
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mp-818205
|
[
"O",
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{
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| 100
|
V3O10
|
hard_negative
| false
| null | 0
| 0.416271
| -1.432554
| true
|
[
"oxide",
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mp-1227307
|
[
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{
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| 102
|
Cr8Co7
|
hard_negative
| false
| null | 0
| 0.288618
| 0.288618
| true
|
[
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mp-2565
|
[
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{
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| 102
|
S2N
|
general_inorganic
| false
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| 0.307862
| 0.307862
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|
[
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mp-32959
|
[
"H",
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[
1,
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8,
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| 2
|
[
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| 102
|
H2O
|
general_inorganic
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[
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mp-673800
|
[
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| 2
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| 104
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U11S20
|
hard_negative
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[
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mp-685220
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[
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| 104
|
U11Se20
|
hard_negative
| false
| null | 0
| 0.007558
| -1.464338
| true
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[
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mp-1105025
|
[
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{
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| 107
|
In2Te3
|
hard_negative
| false
| null | 0
| 0.30776
| -0.138839
| true
|
[
"metallic"
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mp-1219386
|
[
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50,
50,
45,
45,
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] | 18
| 2
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{
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}
| 107
|
Sn2Rh
|
hard_negative
| false
| null | 0
| 1.181296
| 0.766728
| true
|
[
"metallic"
] | null |
mp-2037040
|
[
"H",
"Cl"
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[
1,
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17,
17
] | 4
| 2
|
[
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{
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| 107
|
HCl
|
general_inorganic
| false
| null | 5.1152
| 0.027304
| -0.504504
| false
|
[
"halide"
] | null |
mp-20466
|
[
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] | 24
| 2
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| 108
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U4N7
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hard_negative
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mp-1067587
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| 109
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TaP
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mp-1103947
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La2H5
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mp-1342139
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Re2O7
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mp-1936
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| 109
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TaAs
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mp-2059
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NbAs
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hard_negative
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mp-28978
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| 109
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Ba2S3
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0.5,
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{
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"alpha": 90,
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"gamma": 90
}
| 109
|
Mo4O5
|
hard_negative
| false
| null | 0
| 0.68114
| -1.003489
| true
|
[
"oxide",
"metallic"
] | null |
mp-9339
|
[
"P",
"Nb"
] |
[
41,
41,
41,
41,
15,
15,
15,
15
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| 2
|
[
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0.5,
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0.5,
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0,
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{
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"gamma": 90
}
| 109
|
NbP
|
general_inorganic
| false
| null | 0.1162
| 0
| -0.988663
| false
| null | null |
mp-1001825
|
[
"Li",
"Be"
] |
[
3,
3,
4,
4
] | 4
| 2
|
[
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0.6591399908065796,
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{
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}
| 11
|
LiBe
|
hard_negative
| true
| 2
| 0
| 0.166958
| 0.166958
| true
|
[
"li",
"metallic"
] | null |
mp-1007786
|
[
"Hf",
"Ir"
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[
72,
72,
77,
77
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| 2
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[
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0.5870190262794495,
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{
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}
| 11
|
HfIr
|
hard_negative
| false
| null | 0
| 0
| -0.947987
| true
|
[
"metallic"
] | null |
mp-1016048
|
[
"N",
"Cr"
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[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 11
|
CrN2
|
general_inorganic
| false
| null | 0.1478
| 0.372195
| -0.127263
| false
| null | null |
mp-1019077
|
[
"N",
"Re"
] |
[
75,
75,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.7052517533302307,
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[
0.2947482466697693,
0.25,
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0.25,
0.8300452828407288
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[
0.890093207359314,
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0.16995470225811005
]
] |
{
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"c": 5.086738586425781,
"alpha": 90,
"beta": 112.95504760742188,
"gamma": 90
}
| 11
|
ReN2
|
hard_negative
| false
| null | 0
| 0.165676
| 0.126133
| true
|
[
"metallic"
] | null |
mp-1025459
|
[
"Te",
"Hf"
] |
[
72,
72,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
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0.25,
0.32667073607444763
],
[
0.9023559093475342,
0.75,
0.6733292937278748
]
] |
{
"a": 5.946753025054932,
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"c": 10.418696403503418,
"alpha": 90,
"beta": 97.82846069335938,
"gamma": 90
}
| 11
|
HfTe3
|
hard_negative
| false
| null | 0
| 0.039609
| -0.715325
| true
|
[
"metallic"
] | null |
mp-1025522
|
[
"Te",
"Th"
] |
[
90,
90,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.7146627902984619,
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[
0.2853371798992157,
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0.25,
0.3344922661781311
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[
0.8871516585350037,
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]
] |
{
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"c": 10.729283332824707,
"alpha": 90,
"beta": 97.72355651855469,
"gamma": 90
}
| 11
|
ThTe3
|
general_inorganic
| false
| null | 0.6759
| 0
| -1.16212
| false
| null | null |
mp-1041395
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
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0.30356448888778687,
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{
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"alpha": 90,
"beta": 90.1857681274414,
"gamma": 90
}
| 11
|
BiO2
|
general_inorganic
| false
| null | 0.7741
| 0.175436
| -1.284328
| false
|
[
"oxide"
] | null |
mp-1048
|
[
"Ti",
"Ni"
] |
[
22,
22,
28,
28
] | 4
| 2
|
[
[
0.3695479929447174,
0.25,
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0.630452036857605,
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0.9233778715133667,
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] |
{
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"alpha": 90,
"beta": 105.2295913696289,
"gamma": 90
}
| 11
|
TiNi
|
hard_negative
| false
| null | 0
| 0
| -0.395855
| true
|
[
"metallic"
] | null |
mp-1048410
|
[
"N",
"V"
] |
[
23,
23,
7,
7
] | 4
| 2
|
[
[
0.2942270040512085,
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0.7720620036125183
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0.75,
0.26381200551986694
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[
0.7781990170478821,
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0.7361879944801331
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] |
{
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"alpha": 90,
"beta": 91.49382781982422,
"gamma": 90
}
| 11
|
VN
|
hard_negative
| false
| null | 0
| 0.183014
| -1.169514
| true
|
[
"metallic"
] | null |
mp-1055905
|
[
"Fe",
"Se"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 40
| 2
|
[
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[
0.9322029948234558,
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{
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}
| 11
|
Fe7Se3
|
hard_negative
| false
| null | 0
| 0.260843
| -0.043909
| true
|
[
"metallic"
] | null |
mp-10636
|
[
"Sr",
"Sb"
] |
[
38,
38,
51,
51,
51,
51
] | 6
| 2
|
[
[
0.412418931722641,
0.75,
0.2858137786388397
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[
0.5875810384750366,
0.25,
0.7141862511634827
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0.8153825402259827,
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0.6080595850944519
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[
0.9544229507446289,
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] |
{
"a": 4.921292304992676,
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"c": 9.329710960388184,
"alpha": 90,
"beta": 102.07905578613281,
"gamma": 90
}
| 11
|
SrSb2
|
hard_negative
| false
| null | 0
| 0
| -0.795554
| true
|
[
"metallic"
] | null |
mp-1065844
|
[
"S",
"Rb"
] |
[
37,
37,
16,
16
] | 4
| 2
|
[
[
0.6141819953918457,
0.75,
0.7573509812355042
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[
0.3858180046081543,
0.25,
0.24264900386333466
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0.9335129857063293,
0.75,
0.3411659896373749
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[
0.06648699939250946,
0.25,
0.6588339805603027
]
] |
{
"a": 4.826817035675049,
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"c": 6.405303478240967,
"alpha": 90,
"beta": 110.46102905273438,
"gamma": 90
}
| 11
|
RbS
|
hard_negative
| false
| null | 0
| 0.408796
| -0.750669
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1067210
|
[
"Cu",
"Zr"
] |
[
40,
40,
29,
29
] | 4
| 2
|
[
[
0.6474019885063171,
0.25,
0.8063250184059143
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[
0.35259801149368286,
0.75,
0.1936749964952469
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0.9407830238342285,
0.25,
0.3623029887676239
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[
0.059216998517513275,
0.75,
0.6376969814300537
]
] |
{
"a": 3.2421889305114746,
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"c": 5.509562969207764,
"alpha": 90,
"beta": 105.91045379638672,
"gamma": 90
}
| 11
|
ZrCu
|
hard_negative
| false
| null | 0
| 0.024892
| -0.125049
| true
|
[
"metallic"
] | null |
mp-1073419
|
[
"Mg",
"Si"
] |
[
12,
12,
14,
14,
14,
14
] | 6
| 2
|
[
[
0.9349750280380249,
0.25,
0.7995859980583191
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[
0.06502500176429749,
0.75,
0.2004140019416809
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[
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0.5347440242767334
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[
0.4458779990673065,
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0.8694689869880676
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[
0.5541219711303711,
0.25,
0.13053099811077118
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[
0.6603429913520813,
0.75,
0.465256005525589
]
] |
{
"a": 4.463112831115723,
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"c": 6.506646633148193,
"alpha": 90,
"beta": 100.6061782836914,
"gamma": 90
}
| 11
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.285488
| 0.231189
| true
|
[
"metallic"
] | null |
mp-1073478
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.6885089874267578,
0.25,
0.04133100062608719
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[
0.3476859927177429,
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[
0.3114910125732422,
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0.6523140072822571,
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0.5958229899406433,
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0.9334759712219238,
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0.03260499984025955,
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0.967395007610321,
0.75,
0.09818600118160248
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[
0.7853410243988037,
0.25,
0.6939389705657959
]
] |
{
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"c": 7.706064701080322,
"alpha": 90,
"beta": 91.60748291015625,
"gamma": 90
}
| 11
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.216308
| 0.162009
| true
|
[
"metallic"
] | null |
mp-1073599
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24
| 2
|
[
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0.6346060037612915,
0.25,
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0.1685200035572052,
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0.28220701217651367,
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0.24524599313735962,
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0.8314800262451172,
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0.7177929878234863,
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0.5459719896316528,
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0.6586830019950867,
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0.8752530217170715,
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0.9873030185699463,
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0.45402801036834717,
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0.34131699800491333,
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0.5459719896316528,
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[
0.6586830019950867,
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0.12474700063467026,
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0.45402801036834717,
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[
0.34131699800491333,
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[
0.8752530217170715,
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[
0.9873030185699463,
0.9505450129508972,
0.8693510293960571
]
] |
{
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"alpha": 90,
"beta": 96.54924774169922,
"gamma": 90
}
| 11
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.236412
| 0.182112
| true
|
[
"metallic"
] | null |
mp-1073728
|
[
"Mg",
"Si"
] |
[
12,
12,
14,
14
] | 4
| 2
|
[
[
0.34057798981666565,
0.25,
0.7165219783782959
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[
0.659421980381012,
0.75,
0.2834779918193817
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0.8765379786491394,
0.75,
0.8468559980392456
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[
0.1234619989991188,
0.25,
0.1531440019607544
]
] |
{
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"c": 5.129257678985596,
"alpha": 90,
"beta": 110.9202880859375,
"gamma": 90
}
| 11
|
MgSi
|
hard_negative
| false
| null | 0
| 0.111239
| 0.02979
| true
|
[
"metallic"
] | null |
mp-1073745
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
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0.4317309856414795
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0.8940579891204834,
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0.105942003428936,
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0.589514970779419,
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0.41048499941825867,
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0.8386269807815552,
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0.3891200125217438,
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[
0.6108800172805786,
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] |
{
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"alpha": 90,
"beta": 90.74556732177734,
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}
| 11
|
MgSi
|
hard_negative
| false
| null | 0
| 0.224609
| 0.14316
| true
|
[
"metallic"
] | null |
mp-1075020
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 14
| 2
|
[
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0.9428799748420715,
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0.2928979992866516,
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[
0.4968799948692322,
0.75,
0.7523800134658813
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[
0.05711999908089638,
0.75,
0.3400999903678894
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[
0.8405629992485046,
0.25,
0.3580330014228821
],
[
0.7071020007133484,
0.25,
0.8216959834098816
]
] |
{
"a": 7.563979148864746,
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"c": 8.44046401977539,
"alpha": 90,
"beta": 107.23658752441406,
"gamma": 90
}
| 11
|
Mg3Si4
|
hard_negative
| false
| null | 0
| 0.254888
| 0.185075
| true
|
[
"metallic"
] | null |
mp-1075481
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22
| 2
|
[
[
0.3863050043582916,
0.25,
0.24236099421977997
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[
0.6136950254440308,
0.75,
0.7576389908790588
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0.7342360019683838,
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0.6205599904060364
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0.471343994140625,
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0.528656005859375,
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0.2657639980316162,
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0.3794400095939636
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0.28442901372909546,
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0.6722440123558044
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0.9530360102653503,
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0.8290740251541138
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0.046964000910520554,
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0.17092600464820862
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0.7155709862709045,
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0.32775598764419556
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0.02449199929833412,
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0.3078480064868927
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0.7459520101547241,
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0.19338899850845337
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[
0.2540479898452759,
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0.8066110014915466
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0.9755079746246338,
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0.6921520233154297
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0.5518230199813843,
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0.4454520046710968
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[
0.21180899441242218,
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0.05825800076127052
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[
0.788191020488739,
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0.9417420029640198
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[
0.0769679993391037,
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0.5401179790496826
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[
0.9230319857597351,
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0.459881991147995
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[
0.8438979983329773,
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0.04262100160121918
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[
0.1561020016670227,
0.75,
0.9573789834976196
],
[
0.4481770098209381,
0.75,
0.5545480251312256
]
] |
{
"a": 6.924829959869385,
"b": 4.000003814697266,
"c": 14.662820816040039,
"alpha": 90,
"beta": 97.00484466552734,
"gamma": 90
}
| 11
|
Mg5Si6
|
hard_negative
| false
| null | 0
| 0.180358
| 0.106313
| true
|
[
"metallic"
] | null |
mp-1077235
|
[
"O",
"Sm"
] |
[
62,
62,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.8203489780426025,
0.25,
0.6903359889984131
],
[
0.17965100705623627,
0.75,
0.3096640110015869
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[
0.2607339918613434,
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0.5385119915008545
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[
0.7392659783363342,
0.75,
0.4614880084991455
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[
0.8258569836616516,
0.75,
0.9497039914131165
],
[
0.1741430014371872,
0.25,
0.05029600113630295
]
] |
{
"a": 4.262569904327393,
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"c": 6.315537929534912,
"alpha": 90,
"beta": 104.36839294433594,
"gamma": 90
}
| 11
|
SmO2
|
hard_negative
| false
| null | 0
| 0.156055
| -3.062239
| true
|
[
"oxide",
"metallic"
] | null |
mp-1078579
|
[
"C",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
6,
6
] | 10
| 2
|
[
[
0.8954979777336121,
0.25,
0.8201360106468201
],
[
0.10450199991464615,
0.75,
0.17986400425434113
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[
0.1729550063610077,
0.25,
0.5348089933395386
],
[
0.8270450234413147,
0.75,
0.4651910066604614
],
[
0.6839349865913391,
0.75,
0.06426700204610825
],
[
0.3160650134086609,
0.25,
0.9357330203056335
],
[
0.522392988204956,
0.75,
0.682790994644165
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[
0.47760701179504395,
0.25,
0.31720900535583496
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[
0.12314499914646149,
0.75,
0.7533569931983948
],
[
0.8768550157546997,
0.25,
0.24664300680160522
]
] |
{
"a": 6.008290767669678,
"b": 2.652815103530884,
"c": 6.347516059875488,
"alpha": 90,
"beta": 101.1884536743164,
"gamma": 90
}
| 11
|
Fe4C
|
hard_negative
| false
| null | 0
| 0.133002
| 0.133002
| true
|
[
"metallic"
] | null |
mp-1078686
|
[
"H",
"W"
] |
[
1,
1,
1,
1,
1,
1,
74,
74
] | 8
| 2
|
[
[
0.5679659843444824,
0.75,
0.3964579999446869
],
[
0.4320339858531952,
0.25,
0.6035419702529907
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0.09143400192260742,
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0.6427839994430542
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[
0.9085659980773926,
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0.3572160005569458
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[
0.0024349999148398638,
0.25,
0.8482180237770081
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[
0.997564971446991,
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0.15178200602531433
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[
0.3499000072479248,
0.25,
0.18882900476455688
],
[
0.6500999927520752,
0.75,
0.8111709952354431
]
] |
{
"a": 3.257654905319214,
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"c": 5.21630859375,
"alpha": 90,
"beta": 104.8382797241211,
"gamma": 90
}
| 11
|
H3W
|
hard_negative
| false
| null | 0
| 0.134131
| 0.134131
| true
|
[
"metallic"
] | null |
mp-1079523
|
[
"O",
"Co"
] |
[
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.32461100816726685,
0.75,
0.6679649949073792
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[
0.6753889918327332,
0.25,
0.33203500509262085
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[
0.19170799851417542,
0.5446379780769348,
0.7620649933815002
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[
0.8082919716835022,
0.044638000428676605,
0.23793500661849976
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[
0.8082919716835022,
0.4553619921207428,
0.23793500661849976
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[
0.19170799851417542,
0.9553620219230652,
0.7620649933815002
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[
0.32100000977516174,
0.75,
0.3721039891242981
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[
0.6790000200271606,
0.25,
0.6278960108757019
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[
0.6034209728240967,
0.75,
0.7564780116081238
],
[
0.39657899737358093,
0.25,
0.24352200329303741
]
] |
{
"a": 5.500213146209717,
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"c": 5.5161004066467285,
"alpha": 90,
"beta": 90.58897399902344,
"gamma": 90
}
| 11
|
CoO4
|
hard_negative
| false
| null | 0.0161
| 0.599108
| -0.044351
| false
|
[
"oxide"
] | null |
mp-1079786
|
[
"I",
"Bi"
] |
[
83,
83,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.6763229966163635,
0.75,
0.9543319940567017
],
[
0.3236770033836365,
0.25,
0.04566799849271774
],
[
0.8607820272445679,
0.41092801094055176,
0.2106820046901703
],
[
0.13921800255775452,
0.9109280109405518,
0.7893180251121521
],
[
0.13921800255775452,
0.5890719890594482,
0.7893180251121521
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[
0.8607820272445679,
0.08907199651002884,
0.2106820046901703
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[
0.36121898889541626,
0.75,
0.26371198892593384
],
[
0.6387810111045837,
0.25,
0.7362880110740662
]
] |
{
"a": 4.160429954528809,
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"c": 7.941382884979248,
"alpha": 90,
"beta": 104.36309814453125,
"gamma": 90
}
| 11
|
BiI3
|
general_inorganic
| false
| null | 2.2293
| 0.086373
| -0.680014
| false
|
[
"halide"
] | null |
mp-1079919
|
[
"Mg",
"Mn"
] |
[
12,
12,
12,
12,
12,
12,
25,
25
] | 8
| 2
|
[
[
0.9426059722900391,
0.25,
0.3659229874610901
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[
0.05739400163292885,
0.75,
0.6340770125389099
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0.5409889817237854,
0.25,
0.6189450025558472
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[
0.4590109884738922,
0.75,
0.38105499744415283
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[
0.7654250264167786,
0.25,
0.9944239854812622
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[
0.23457500338554382,
0.75,
0.005576000083237886
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[
0.3627240061759949,
0.25,
0.19475099444389343
],
[
0.6372759938240051,
0.75,
0.8052489757537842
]
] |
{
"a": 4.732950210571289,
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"c": 8.672218322753906,
"alpha": 90,
"beta": 103.85530090332031,
"gamma": 90
}
| 11
|
Mg3Mn
|
hard_negative
| false
| null | 0
| 0.416317
| 0.416317
| true
|
[
"metallic"
] | null |
mp-1079939
|
[
"H",
"Fe"
] |
[
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | 10
| 2
|
[
[
0.5030829906463623,
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[
0.4969170093536377,
0.25,
0.764339029788971
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0.2063709944486618,
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0.793628990650177,
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0.793628990650177,
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0.5468519926071167,
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0.8498420119285583
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[
0,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 2.89684796333313,
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"c": 4.1789045333862305,
"alpha": 90,
"beta": 102.29132080078125,
"gamma": 90
}
| 11
|
FeH4
|
hard_negative
| false
| null | 0
| 0.386615
| 0.359713
| true
|
[
"metallic"
] | null |
mp-1080310
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.7586759924888611,
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0.1356000006198883
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[
0.24132399260997772,
0.75,
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0.7436339855194092,
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0.2579520046710968,
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0.23645800352096558,
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0.49282801151275635,
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0.25,
0.38967400789260864
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[
0.9850419759750366,
0.75,
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]
] |
{
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"c": 10.620262145996094,
"alpha": 90,
"beta": 90.0720443725586,
"gamma": 90
}
| 11
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.140537
| -1.798591
| true
|
[
"metallic"
] | null |
mp-1080365
|
[
"Se",
"Ce"
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[
58,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 72
| 2
|
[
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0.38279885053634644,
0.5696898698806763,
0.5063030123710632
],
[
0.6172011494636536,
0.06968986988067627,
0.49369698762893677
],
[
0.6172011494636536,
0.43031013011932373,
0.49369698762893677
],
[
0.38279885053634644,
0.9303101301193237,
0.5063030123710632
],
[
0.3353283405303955,
0.6243441104888916,
0.25626036524772644
],
[
0.6646716594696045,
0.124344103038311,
0.743739664554596
],
[
0.6646716594696045,
0.3756558895111084,
0.743739664554596
],
[
0.3353283405303955,
0.8756558895111084,
0.25626036524772644
],
[
0.43714281916618347,
0.6559350490570068,
0.0172718595713377
],
[
0.5628571510314941,
0.15593503415584564,
0.982728123664856
],
[
0.5628571510314941,
0.34406495094299316,
0.982728123664856
],
[
0.43714281916618347,
0.8440649509429932,
0.0172718595713377
],
[
0.3024096190929413,
0.75,
0.16334402561187744
],
[
0.6975904107093811,
0.25,
0.8366559743881226
],
[
0.5562463402748108,
0.3756451904773712,
0.24398989975452423
],
[
0.4437536299228668,
0.8756452202796936,
0.756010115146637
],
[
0.4437536299228668,
0.6243547797203064,
0.756010115146637
],
[
0.5562463402748108,
0.12435480207204819,
0.24398989975452423
],
[
0.5095633864402771,
0.75,
0.8432250618934631
],
[
0.4904366135597229,
0.25,
0.15677490830421448
]
] |
{
"a": 12.52387523651123,
"b": 33.13828659057617,
"c": 16.3914852142334,
"alpha": 90,
"beta": 98.86467742919922,
"gamma": 90
}
| 11
|
CeSe2
|
general_inorganic
| false
| null | 1.0405
| 0.546263
| -1.392866
| false
| null | null |
mp-1080657
|
[
"Si",
"S"
] |
[
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | 10
| 2
|
[
[
0.38203901052474976,
0.75,
0.6516579985618591
],
[
0.6179609894752502,
0.25,
0.34834200143814087
],
[
0.2531220018863678,
0.4743120074272156,
0.8349469900131226
],
[
0.7468780279159546,
0.9743120074272156,
0.16505299508571625
],
[
0.7468780279159546,
0.5256879925727844,
0.16505299508571625
],
[
0.2531220018863678,
0.02568800002336502,
0.8349469900131226
],
[
0.25972500443458557,
0.75,
0.38737499713897705
],
[
0.7402750253677368,
0.25,
0.612625002861023
],
[
0.6969370245933533,
0.75,
0.6582859754562378
],
[
0.3030630052089691,
0.25,
0.3417139947414398
]
] |
{
"a": 6.882284164428711,
"b": 4.71098518371582,
"c": 7.65731143951416,
"alpha": 90,
"beta": 93.27693176269531,
"gamma": 90
}
| 11
|
SiS4
|
hard_negative
| false
| null | 0
| 0.151229
| -0.298651
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1094276
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.44844698905944824,
0.25,
0.4087739884853363
],
[
0.9432939887046814,
0.25,
0.384768009185791
],
[
0.5515530109405518,
0.75,
0.5912259817123413
],
[
0.05670600011944771,
0.75,
0.615231990814209
],
[
0.3028309941291809,
0.25,
0.7650560140609741
],
[
0.6971690058708191,
0.75,
0.23494400084018707
],
[
0.7886750102043152,
0.25,
0.6995980143547058
],
[
0.8611819744110107,
0.75,
0.9173460006713867
],
[
0.35805898904800415,
0.75,
0.9223390221595764
],
[
0.6419410109519958,
0.25,
0.07766100019216537
],
[
0.13881799578666687,
0.25,
0.08265399932861328
],
[
0.211325004696846,
0.75,
0.3004019856452942
]
] |
{
"a": 6.131442070007324,
"b": 5.493296146392822,
"c": 8.495285034179688,
"alpha": 90,
"beta": 96.56501770019531,
"gamma": 90
}
| 11
|
ZrSn
|
hard_negative
| false
| null | 0
| 0.30641
| -0.295734
| true
|
[
"metallic"
] | null |
mp-1094290
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50,
50
] | 24
| 2
|
[
[
0.2724440097808838,
0.25,
0.6026229858398438
],
[
0.26276201009750366,
0.25,
0.8453530073165894
],
[
0.04937300086021423,
0.75,
0.5676090121269226
],
[
0.028644999489188194,
0.75,
0.814732015132904
],
[
0.06777200102806091,
0.75,
0.321276992559433
],
[
0.06823000311851501,
0.75,
0.06946299970149994
],
[
0.9506270289421082,
0.25,
0.4323909878730774
],
[
0.9322280287742615,
0.25,
0.6787229776382446
],
[
0.9713550209999084,
0.25,
0.18526799976825714
],
[
0.9317700266838074,
0.25,
0.9305369853973389
],
[
0.7372379899024963,
0.75,
0.15464699268341064
],
[
0.7275559902191162,
0.75,
0.39737701416015625
],
[
0.6065930128097534,
0.25,
0.017638999968767166
],
[
0.6101760268211365,
0.25,
0.510487973690033
],
[
0.3934069871902466,
0.75,
0.9823610186576843
],
[
0.3898240029811859,
0.75,
0.48951199650764465
],
[
0.2723270058631897,
0.25,
0.08106900006532669
],
[
0.2784940004348755,
0.25,
0.363754004240036
],
[
0.7276729941368103,
0.75,
0.9189310073852539
],
[
0.7215059995651245,
0.75,
0.6362460255622864
],
[
0.6383240222930908,
0.25,
0.2651669979095459
],
[
0.6024159789085388,
0.25,
0.7646099925041199
],
[
0.36167600750923157,
0.75,
0.7348330020904541
],
[
0.3975839912891388,
0.75,
0.23538999259471893
]
] |
{
"a": 8.392854690551758,
"b": 5.355432987213135,
"c": 12.695638656616211,
"alpha": 90,
"beta": 100.15611267089844,
"gamma": 90
}
| 11
|
Zr2Sn
|
hard_negative
| false
| null | 0
| 0.304941
| -0.264305
| true
|
[
"metallic"
] | null |
mp-1094346
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 12
| 2
|
[
[
0.468190997838974,
0.25,
0.3878990113735199
],
[
0.9765899777412415,
0.25,
0.3910770118236542
],
[
0.5318089723587036,
0.75,
0.6121010184288025
],
[
0.023409999907016754,
0.75,
0.6089230179786682
],
[
0.3111709952354431,
0.25,
0.7328180074691772
],
[
0.6888290047645569,
0.75,
0.26718199253082275
],
[
0.8160099983215332,
0.25,
0.7587289810180664
],
[
0.8690450191497803,
0.75,
0.9524739980697632
],
[
0.3497200012207031,
0.75,
0.9516370296478271
],
[
0.6502799987792969,
0.25,
0.04836300015449524
],
[
0.13095499575138092,
0.25,
0.04752599820494652
],
[
0.1839900016784668,
0.75,
0.2412710040807724
]
] |
{
"a": 6.015511989593506,
"b": 4.777782917022705,
"c": 8.323341369628906,
"alpha": 90,
"beta": 100.41020965576172,
"gamma": 90
}
| 11
|
MgTi
|
hard_negative
| false
| null | 0
| 0.125709
| 0.125709
| true
|
[
"metallic"
] | null |
mp-1094359
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 24
| 2
|
[
[
0.2741380035877228,
0.25,
0.09337799996137619
],
[
0.27156201004981995,
0.25,
0.3499259948730469
],
[
0.7258620262145996,
0.75,
0.9066219925880432
],
[
0.7284380197525024,
0.75,
0.6500740051269531
],
[
0.620989978313446,
0.25,
0.2659110128879547
],
[
0.6085579991340637,
0.25,
0.7637209892272949
],
[
0.37900999188423157,
0.75,
0.7340890169143677
],
[
0.3914420008659363,
0.75,
0.23627899587154388
],
[
0.26310300827026367,
0.25,
0.5910540223121643
],
[
0.25975099205970764,
0.25,
0.8486379981040955
],
[
0.05454900115728378,
0.75,
0.5650169849395752
],
[
0.06379900127649307,
0.75,
0.8207780122756958
],
[
0.04236200079321861,
0.75,
0.3210040032863617
],
[
0.046493999660015106,
0.75,
0.06913600116968155
],
[
0.945451021194458,
0.25,
0.4349829852581024
],
[
0.9576380252838135,
0.25,
0.6789960265159607
],
[
0.9362009763717651,
0.25,
0.1792220026254654
],
[
0.9535059928894043,
0.25,
0.9308639764785767
],
[
0.74024897813797,
0.75,
0.15136200189590454
],
[
0.7368969917297363,
0.75,
0.4089460074901581
],
[
0.6137149930000305,
0.25,
0.01732799969613552
],
[
0.6096299886703491,
0.25,
0.5112540125846863
],
[
0.3862850069999695,
0.75,
0.9826719760894775
],
[
0.3903700113296509,
0.75,
0.4887459874153137
]
] |
{
"a": 7.9744110107421875,
"b": 4.703320026397705,
"c": 12.111255645751953,
"alpha": 90,
"beta": 100.8432388305664,
"gamma": 90
}
| 11
|
MgTi2
|
hard_negative
| false
| null | 0
| 0.153678
| 0.153678
| true
|
[
"metallic"
] | null |
mp-1094386
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 24
| 2
|
[
[
0.28218400478363037,
0.25,
0.6001160144805908
],
[
0.28619399666786194,
0.25,
0.8464840054512024
],
[
0.05872099846601486,
0.75,
0.5722460150718689
],
[
0.05642399936914444,
0.75,
0.8200669884681702
],
[
0.06408999860286713,
0.75,
0.3187370002269745
],
[
0.059950001537799835,
0.75,
0.06963299959897995
],
[
0.9412789940834045,
0.25,
0.4277540147304535
],
[
0.9359099864959717,
0.25,
0.6812630295753479
],
[
0.9435759782791138,
0.25,
0.17993299663066864
],
[
0.9400500059127808,
0.25,
0.9303669929504395
],
[
0.7138059735298157,
0.75,
0.1535159945487976
],
[
0.7178159952163696,
0.75,
0.3998839855194092
],
[
0.6113770008087158,
0.25,
0.012265999801456928
],
[
0.6103439927101135,
0.25,
0.5146679878234863
],
[
0.3886229991912842,
0.75,
0.9877340197563171
],
[
0.3896560072898865,
0.75,
0.48533201217651367
],
[
0.28934499621391296,
0.25,
0.11817900091409683
],
[
0.28992900252342224,
0.25,
0.32861098647117615
],
[
0.7106549739837646,
0.75,
0.8818209767341614
],
[
0.7100710272789001,
0.75,
0.6713889837265015
],
[
0.5778629779815674,
0.25,
0.25984901189804077
],
[
0.612887978553772,
0.25,
0.7633489966392517
],
[
0.42213699221611023,
0.75,
0.7401509881019592
],
[
0.38711199164390564,
0.75,
0.2366510033607483
]
] |
{
"a": 8.344351768493652,
"b": 4.854538917541504,
"c": 12.43112850189209,
"alpha": 90,
"beta": 100.90970611572266,
"gamma": 90
}
| 11
|
Mg2Ti
|
hard_negative
| false
| null | 0
| 0.13101
| 0.13101
| true
|
[
"metallic"
] | null |
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