mp_id
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38
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float32 -5.15
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-23309
|
[
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| 148
|
ScCl3
|
general_inorganic
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| null | 3.8723
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|
[
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mp-24043
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[
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{
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}
| 148
|
H2O
|
general_inorganic
| false
| null | 5.4391
| 0.005572
| -1.274431
| false
|
[
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mp-2426125
|
[
"Mg",
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| 148
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Mg9Sn5
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mp-2629
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| 148
|
Te4O9
|
general_inorganic
| false
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|
[
"oxide"
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mp-27533
|
[
"P",
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| 148
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P2Pd15
|
hard_negative
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[
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mp-27734
|
[
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| 148
|
CrBr3
|
general_inorganic
| false
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| false
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[
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mp-28117
|
[
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| 148
|
VCl3
|
hard_negative
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| true
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[
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mp-28241
|
[
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| 148
|
ZrI2
|
hard_negative
| false
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| 0.059022
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| false
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[
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mp-2832
|
[
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{
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}
| 148
|
Cr2Se3
|
hard_negative
| false
| null | 0
| 0
| -0.810428
| true
|
[
"metallic"
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mp-28483
|
[
"Br",
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[
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{
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| 148
|
WBr6
|
general_inorganic
| false
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| 0
| -0.934511
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|
[
"halide"
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mp-28495
|
[
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{
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| 148
|
ZrBr2
|
hard_negative
| false
| null | 0
| 0.031905
| -1.591171
| true
|
[
"halide",
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] | null |
mp-29487
|
[
"Cl",
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| 2
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{
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| 148
|
PdCl2
|
general_inorganic
| false
| null | 1.5592
| 0
| -0.586668
| false
|
[
"halide"
] | null |
mp-29639
|
[
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| 148
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mp-30421
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| 148
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| 148
|
PtCl3
|
general_inorganic
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[
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mp-510350
|
[
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| 148
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SbN9
|
general_inorganic
| false
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mp-540546
|
[
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{
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| 148
|
Er3Ni2
|
hard_negative
| false
| null | 0
| 0.012652
| -0.382963
| true
|
[
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mp-555569
|
[
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{
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| 148
|
Cr2S3
|
hard_negative
| false
| null | 0
| 0
| -0.993378
| true
|
[
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mp-559389
|
[
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| 148
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SiO2
|
general_inorganic
| false
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mp-567504
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| 148
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CrCl3
|
general_inorganic
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[
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mp-567653
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| 148
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Ti3Ni4
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hard_negative
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mp-567950
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{
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| 148
|
U11Ni16
|
hard_negative
| false
| null | 0
| 0
| -0.250924
| true
|
[
"metallic"
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mp-570734
|
[
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{
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| 148
|
Pr3Pt4
|
hard_negative
| false
| null | 0
| 0.018972
| -1.048035
| true
|
[
"metallic"
] | null |
mp-571065
|
[
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] | 24
| 2
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{
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}
| 148
|
TiBr3
|
hard_negative
| false
| null | 0
| 0.004857
| -1.620029
| true
|
[
"halide",
"metallic"
] | null |
mp-571442
|
[
"Y",
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| 2
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| 148
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YI3
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| 148
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NiF3
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{
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"c": 5.281309127807617,
"alpha": 90,
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"gamma": 120
}
| 148
|
AlPd
|
hard_negative
| false
| null | 0
| 0.007943
| -0.927659
| true
|
[
"metallic"
] | null |
mp-685068
|
[
"Br",
"Yb"
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[
70,
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35,
35,
35,
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35,
35,
35,
35,
35,
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] | 24
| 2
|
[
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{
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"c": 19.628517150878906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 148
|
YbBr3
|
hard_negative
| false
| null | 0
| 0
| -2.146652
| true
|
[
"halide",
"metallic"
] | null |
mp-685155
|
[
"Cl",
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[
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| 2
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{
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"alpha": 90,
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"gamma": 120
}
| 148
|
ZrCl3
|
hard_negative
| false
| null | 0
| 0.071072
| -1.889159
| true
|
[
"halide",
"metallic"
] | null |
mp-705414
|
[
"O",
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[
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| 2
|
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] |
{
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"gamma": 120
}
| 148
|
Fe13O14
|
hard_negative
| false
| null | 0
| 0.071216
| -1.452076
| true
|
[
"oxide",
"metallic"
] | null |
mp-7273
|
[
"Rh",
"Te"
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] | 33
| 2
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{
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| 148
|
Te8Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.398018
| true
|
[
"metallic"
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mp-752989
|
[
"O",
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{
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| 148
|
Ti8O13
|
general_inorganic
| false
| null | 0.1114
| 0.009954
| -3.353443
| false
|
[
"oxide"
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mp-753829
|
[
"O",
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{
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}
| 148
|
Cr2O3
|
hard_negative
| false
| null | 0
| 0.076428
| -2.29016
| true
|
[
"oxide",
"metallic"
] | null |
mp-754455
|
[
"O",
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[
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| 2
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{
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}
| 148
|
Sc2O3
|
general_inorganic
| false
| null | 4.053
| 0.09727
| -3.871463
| false
|
[
"oxide"
] | null |
mp-754624
|
[
"O",
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] | 30
| 2
|
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[
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] |
{
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}
| 148
|
Al2O3
|
general_inorganic
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| 148
|
Te4Mo3
|
hard_negative
| false
| null | 0
| 0
| -0.302482
| true
|
[
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mp-865377
|
[
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| 148
|
Th3Au4
|
hard_negative
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[
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mp-867575
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| 148
|
Mn7F16
|
general_inorganic
| false
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| -2.856739
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[
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mp-984698
|
[
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{
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| 148
|
Ca3Pt2
|
hard_negative
| false
| null | 0
| 0
| -0.91076
| true
|
[
"metallic"
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mp-9888
|
[
"Se",
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| 148
|
Ir3Se8
|
hard_negative
| false
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| 0
| -0.361657
| true
|
[
"metallic"
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mp-1220654
|
[
"S",
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{
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| 149
|
Nb5S8
|
hard_negative
| false
| null | 0
| 0.010623
| -1.403517
| true
|
[
"sulfide",
"metallic"
] | null |
mp-557812
|
[
"O",
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22,
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{
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}
| 149
|
Ti3O
|
hard_negative
| false
| null | 0
| 0.004302
| -1.565612
| true
|
[
"oxide",
"metallic"
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mp-583463
|
[
"Cl",
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| 149
|
FeCl3
|
general_inorganic
| false
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| 0
| -1.164681
| false
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[
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mp-673635
|
[
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| 149
|
Fe3N
|
hard_negative
| false
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| 0.002995
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[
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mp-753629
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Zr2O
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hard_negative
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mp-1001
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[
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BaN2
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mp-1004532
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0.36630019545555115,
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0.3021658957004547
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0.603571891784668,
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0.32558485865592957,
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0.674415111541748,
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0.674415111541748,
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0.32558485865592957,
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0.5238393545150757,
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[
0.5238393545150757,
0.5258408784866333,
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[
0.4761606454849243,
0.5258408784866333,
0.6034127473831177
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[
0.4193461537361145,
0.6843826770782471,
0.14190995693206787
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[
0.5806538462638855,
0.6843826770782471,
0.35809004306793213
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0.5806538462638855,
0.31561732292175293,
0.8580900430679321
],
[
0.4193461537361145,
0.31561732292175293,
0.6419099569320679
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] |
{
"a": 20.296297073364258,
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"alpha": 90,
"beta": 111.23847961425781,
"gamma": 90
}
| 15
|
CCl4
|
general_inorganic
| false
| null | 4.5103
| 0
| -0.16571
| false
|
[
"halide"
] | null |
mp-1038946
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5,
0.4092260003089905,
0.75
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[
0.5,
0.5907739996910095,
0.25
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[
0,
0.9092260003089905,
0.75
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[
0,
0.09077399969100952,
0.25
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[
0.3354094922542572,
0.08181550353765488,
0.2513599991798401
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[
0.6645904779434204,
0.08181550353765488,
0.2486400008201599
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[
0.3354094922542572,
0.9181845188140869,
0.7513599991798401
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[
0.6645904779434204,
0.9181845188140869,
0.7486400008201599
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[
0.8354095220565796,
0.5818154811859131,
0.2513599991798401
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[
0.1645904928445816,
0.5818154811859131,
0.2486400008201599
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[
0.8354095220565796,
0.4181844890117645,
0.7513599991798401
],
[
0.1645904928445816,
0.4181844890117645,
0.7486400008201599
]
] |
{
"a": 10.230753898620605,
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"c": 6.475220203399658,
"alpha": 90,
"beta": 119.25598907470703,
"gamma": 90
}
| 15
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.109947
| -0.007551
| true
|
[
"metallic"
] | null |
mp-10390
|
[
"O",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0.14011995494365692,
0.24608126282691956,
0.7665619254112244
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[
0.3598800301551819,
0.7460812926292419,
0.7334380745887756
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0.3598800301551819,
0.25391873717308044,
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0.6401199698448181,
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0.8598800301551819,
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0.8598800301551819,
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0.6401199698448181,
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0.20510505139827728,
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0.20510505139827728,
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0.2948949635028839,
0.5706830024719238,
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0.5,
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0.25
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[
0.5,
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0.75
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[
0.3901732265949249,
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0.025044400244951248
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0.10982678085565567,
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0.10982678085565567,
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[
0.3901732265949249,
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[
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0.7051050662994385,
0.4293169677257538,
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0.7051050662994385,
0.5706830024719238,
0.12759777903556824
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0.7948949337005615,
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0,
0.8986820578575134,
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[
0,
0.10131796449422836,
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[
0.8901731967926025,
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0.6098268032073975,
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0.6098268032073975,
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0.9749556183815002
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[
0.8901731967926025,
0.5545927286148071,
0.5250443816184998
]
] |
{
"a": 12.844822883605957,
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"alpha": 90,
"beta": 103.8055648803711,
"gamma": 90
}
| 15
|
Ta2O5
|
general_inorganic
| false
| null | 1.2267
| 0
| -3.346563
| false
|
[
"oxide"
] | null |
mp-1039058
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
83,
83,
83,
83,
83,
83,
83,
83
] | 12
| 2
|
[
[
0,
0.4121460020542145,
0.25
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[
0,
0.5878540277481079,
0.75
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[
0.5,
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[
0.5,
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0.75
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[
0.6894705295562744,
0.6003425121307373,
0.7659559845924377
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[
0.310529500246048,
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0.7340440154075623
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[
0.6894705295562744,
0.3996574878692627,
0.26595601439476013
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[
0.310529500246048,
0.3996574878692627,
0.23404400050640106
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[
0.18947049975395203,
0.10034249722957611,
0.7659559845924377
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[
0.8105294704437256,
0.10034249722957611,
0.7340440154075623
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[
0.18947049975395203,
0.8996574878692627,
0.26595601439476013
],
[
0.8105294704437256,
0.8996574878692627,
0.23404400050640106
]
] |
{
"a": 9.879462242126465,
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"c": 6.666172981262207,
"alpha": 90,
"beta": 121.23174285888672,
"gamma": 90
}
| 15
|
MgBi2
|
hard_negative
| false
| null | 0
| 0.116228
| 0.016969
| true
|
[
"metallic"
] | null |
mp-1039390
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8321020603179932,
0.6247245669364929,
0.7812025547027588
],
[
0.16789790987968445,
0.6247245669364929,
0.7187974452972412
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0.8321020603179932,
0.3752754032611847,
0.2812025845050812
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[
0.16789790987968445,
0.3752754032611847,
0.21879741549491882
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[
0.33210209012031555,
0.12472458928823471,
0.7812025547027588
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[
0.6678979396820068,
0.12472458928823471,
0.7187974452972412
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[
0.33210209012031555,
0.8752754330635071,
0.2812025845050812
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[
0.6678979396820068,
0.8752754330635071,
0.21879741549491882
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[
0,
0.9207098484039307,
0.25
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[
0,
0.07929016649723053,
0.75
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[
0.5,
0.4207098186016083,
0.25
],
[
0.5,
0.5792901515960693,
0.75
]
] |
{
"a": 10.658995628356934,
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"c": 6.922874927520752,
"alpha": 90,
"beta": 119.92028045654297,
"gamma": 90
}
| 15
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.077597
| 0.018847
| true
|
[
"metallic"
] | null |
mp-1039548
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0,
0.9241960048675537,
0.25
],
[
0,
0.07580400258302689,
0.75
],
[
0.5,
0.4241960048675537,
0.25
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[
0.5,
0.5758039951324463,
0.75
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[
0.1657560020685196,
0.579541027545929,
0.7485179901123047
],
[
0.3342440128326416,
0.07954099774360657,
0.7514820098876953
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[
0.1657560020685196,
0.42045900225639343,
0.24851800501346588
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[
0.3342440128326416,
0.920458972454071,
0.2514820098876953
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[
0.6657559871673584,
0.07954099774360657,
0.7485179901123047
],
[
0.8342440128326416,
0.579541027545929,
0.7514820098876953
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[
0.6657559871673584,
0.920458972454071,
0.24851800501346588
],
[
0.8342440128326416,
0.42045900225639343,
0.2514820098876953
]
] |
{
"a": 10.102465629577637,
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"c": 6.001124858856201,
"alpha": 90,
"beta": 116.66364288330078,
"gamma": 90
}
| 15
|
CeMg2
|
hard_negative
| false
| null | 0
| 0.099428
| 0.050905
| true
|
[
"metallic"
] | null |
mp-1039605
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8531140089035034,
0.5921189785003662,
0.23291200399398804
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[
0.14688600599765778,
0.5921189785003662,
0.26708799600601196
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[
0.8531140089035034,
0.4078809916973114,
0.732912003993988
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[
0.14688600599765778,
0.4078809916973114,
0.767087996006012
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[
0.3531140089035034,
0.092119000852108,
0.23291200399398804
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[
0.6468859910964966,
0.092119000852108,
0.26708799600601196
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[
0.3531140089035034,
0.9078810214996338,
0.732912003993988
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[
0.6468859910964966,
0.9078810214996338,
0.767087996006012
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[
0,
0.9063479900360107,
0.75
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[
0,
0.09365200251340866,
0.25
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[
0.5,
0.40634799003601074,
0.75
],
[
0.5,
0.5936520099639893,
0.25
]
] |
{
"a": 9.584779739379883,
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"c": 6.154160022735596,
"alpha": 90,
"beta": 120.0387954711914,
"gamma": 90
}
| 15
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.052277
| 0.028016
| true
|
[
"metallic"
] | null |
mp-10497
|
[
"C",
"Sr"
] |
[
38,
38,
38,
38,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0,
0.17883096635341644,
0.25
],
[
0,
0.8211690187454224,
0.75
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[
0.5,
0.6788309812545776,
0.25
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[
0.5,
0.32116904854774475,
0.75
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[
0.22466884553432465,
0.6469365358352661,
0.4423913359642029
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[
0.7753311395645142,
0.6469365358352661,
0.057608671486377716
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[
0.22466884553432465,
0.3530634343624115,
0.9423913359642029
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[
0.7753311395645142,
0.3530634343624115,
0.5576086640357971
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[
0.7246688604354858,
0.1469365507364273,
0.4423913359642029
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[
0.27533116936683655,
0.1469365507364273,
0.057608671486377716
],
[
0.7246688604354858,
0.8530634641647339,
0.9423913359642029
],
[
0.27533116936683655,
0.8530634641647339,
0.5576086640357971
]
] |
{
"a": 7.058262825012207,
"b": 4.431669235229492,
"c": 7.788689613342285,
"alpha": 90,
"beta": 107.83478546142578,
"gamma": 90
}
| 15
|
SrC2
|
general_inorganic
| false
| null | 2.2919
| 0
| -0.127322
| false
| null | null |
mp-1065190
|
[
"O",
"Ag"
] |
[
47,
47,
47,
47,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0.5
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[
0.25,
0.25,
0
],
[
0,
0.02135924994945526,
0.25
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[
0,
0.9786407351493835,
0.75
],
[
0.5,
0.5213592648506165,
0.25
],
[
0.5,
0.47864073514938354,
0.75
]
] |
{
"a": 4.70629358291626,
"b": 4.418483257293701,
"c": 5.555434226989746,
"alpha": 90,
"beta": 93.89126586914062,
"gamma": 90
}
| 15
|
AgO
|
hard_negative
| false
| null | 0
| 0.005512
| -0.43706
| true
|
[
"oxide",
"metallic"
] | null |
mp-1071539
|
[
"O",
"K"
] |
[
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
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[
0.5,
0.5,
0
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[
0.5,
0.5,
0.5
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[
0.44541850686073303,
0.5478944778442383,
0.7364209890365601
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[
0.054581500589847565,
0.04789450019598007,
0.7635790109634399
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[
0.054581500589847565,
0.9521055221557617,
0.26357901096343994
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[
0.44541850686073303,
0.45210549235343933,
0.23642100393772125
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[
0.9454184770584106,
0.04789450019598007,
0.7364209890365601
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[
0.5545815229415894,
0.5478944778442383,
0.7635790109634399
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[
0.5545815229415894,
0.45210549235343933,
0.26357901096343994
],
[
0.9454184770584106,
0.9521055221557617,
0.23642100393772125
]
] |
{
"a": 12.749900817871094,
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"c": 10.012930870056152,
"alpha": 90,
"beta": 101.55732727050781,
"gamma": 90
}
| 15
|
KO2
|
general_inorganic
| false
| null | 0.4978
| 0.217229
| -0.780212
| false
|
[
"oxide"
] | null |
mp-1075796
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20
| 2
|
[
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0.8122460246086121,
0.5481770038604736,
0.5188480019569397
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[
0.18775400519371033,
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0.18775400519371033,
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[
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0.3122459948062897,
0.048177000135183334,
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[
0.6877539753913879,
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0.6877539753913879,
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[
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[
0.8809419870376587,
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[
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[
0.11905799806118011,
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{
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}
| 15
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.107207
| 0.009468
| true
|
[
"metallic"
] | null |
mp-1077301
|
[
"C",
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[
63,
63,
63,
63,
6,
6,
6,
6,
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6,
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6
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| 2
|
[
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}
| 15
|
EuC2
|
hard_negative
| false
| null | 0
| 0.001633
| -0.179955
| true
|
[
"metallic"
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mp-1078667
|
[
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[
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| 15
|
GeH4
|
general_inorganic
| false
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| 0.293447
| 0.257843
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mp-1078904
|
[
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[
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| 15
|
Sb2Te3
|
hard_negative
| false
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| 0.132303
| -0.250897
| true
|
[
"metallic"
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mp-1080261
|
[
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| 15
|
CeSe2
|
general_inorganic
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mp-1080277
|
[
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| 15
|
CeSe2
|
general_inorganic
| false
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| null | null |
mp-1080278
|
[
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| 2
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{
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| 15
|
CeSe2
|
general_inorganic
| false
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| 0.536564
| -1.402564
| false
| null | null |
mp-1094139
|
[
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] |
[
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
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0.8582919836044312,
0.2230599969625473,
0.6989610195159912
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[
0.6417080163955688,
0.7230600118637085,
0.8010389804840088
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0.6417080163955688,
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0.35829201340675354,
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0.14170800149440765,
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0.14170800149440765,
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0.35829201340675354,
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0.711731493473053,
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0.788268506526947,
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0.788268506526947,
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0,
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0.9418385028839111,
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0.9418385028839111,
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0.5581614971160889,
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0.288268506526947,
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0.21173149347305298,
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[
0.5,
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[
0.5,
0.5164589881896973,
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[
0.058161500841379166,
0.47686249017715454,
0.5028179883956909
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[
0.44183850288391113,
0.9768624901771545,
0.9971820116043091
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[
0.44183850288391113,
0.023137500509619713,
0.4971820116043091
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[
0.058161500841379166,
0.5231375098228455,
0.0028180000372231007
]
] |
{
"a": 11.16384220123291,
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"c": 5.446743965148926,
"alpha": 90,
"beta": 101.37801361083984,
"gamma": 90
}
| 15
|
Ni2O5
|
hard_negative
| false
| null | 0
| 0.512934
| -0.184899
| true
|
[
"oxide",
"metallic"
] | null |
mp-1094187
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0,
0.9152920246124268,
0.75
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[
0,
0.08470799773931503,
0.25
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[
0.5,
0.41529199481010437,
0.75
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[
0.5,
0.5847079753875732,
0.25
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[
0.16619600355625153,
0.581529974937439,
0.24823400378227234
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[
0.33380401134490967,
0.08152999728918076,
0.25176599621772766
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[
0.16619600355625153,
0.41846999526023865,
0.74823397397995
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[
0.33380401134490967,
0.918470025062561,
0.75176602602005
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[
0.6661959886550903,
0.08152999728918076,
0.24823400378227234
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[
0.8338040113449097,
0.581529974937439,
0.25176599621772766
],
[
0.6661959886550903,
0.918470025062561,
0.74823397397995
],
[
0.8338040113449097,
0.41846999526023865,
0.75176602602005
]
] |
{
"a": 10.351014137268066,
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"c": 6.460104465484619,
"alpha": 90,
"beta": 119.15311431884766,
"gamma": 90
}
| 15
|
LaMg2
|
hard_negative
| false
| null | 0
| 0.111155
| 0.004305
| true
|
[
"metallic"
] | null |
mp-1094203
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8299216628074646,
0.5882956981658936,
0.25402483344078064
],
[
0.1700783520936966,
0.5882956981658936,
0.24597518146038055
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[
0.8299216628074646,
0.41170430183410645,
0.7540248036384583
],
[
0.1700783520936966,
0.41170430183410645,
0.7459751963615417
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[
0.3299216628074646,
0.08829569071531296,
0.25402483344078064
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[
0.6700783371925354,
0.08829569071531296,
0.24597518146038055
],
[
0.3299216628074646,
0.9117043018341064,
0.7540248036384583
],
[
0.6700783371925354,
0.9117043018341064,
0.7459751963615417
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[
0,
0.9223837852478027,
0.75
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[
0,
0.07761622220277786,
0.25
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[
0.5,
0.42238378524780273,
0.75
],
[
0.5,
0.5776162147521973,
0.25
]
] |
{
"a": 10.777451515197754,
"b": 6.312069892883301,
"c": 6.725626468658447,
"alpha": 90,
"beta": 121.9493179321289,
"gamma": 90
}
| 15
|
La2Mg
|
hard_negative
| false
| null | 0
| 0.05054
| -0.016662
| true
|
[
"metallic"
] | null |
mp-1094233
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50
] | 12
| 2
|
[
[
0,
0.9137570261955261,
0.75
],
[
0.5,
0.5862429738044739,
0.25
],
[
0.5,
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0.75
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[
0,
0.08624300360679626,
0.25
],
[
0.8350445032119751,
0.593365490436554,
0.2576799988746643
],
[
0.6649554967880249,
0.09336549788713455,
0.2423200011253357
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[
0.8350445032119751,
0.40663450956344604,
0.7576799988746643
],
[
0.6649554967880249,
0.906634509563446,
0.7423200011253357
],
[
0.3350445032119751,
0.09336549788713455,
0.2576799988746643
],
[
0.1649554967880249,
0.593365490436554,
0.2423200011253357
],
[
0.3350445032119751,
0.906634509563446,
0.7576799988746643
],
[
0.1649554967880249,
0.40663450956344604,
0.7423200011253357
]
] |
{
"a": 9.690101623535156,
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"c": 6.736032009124756,
"alpha": 90,
"beta": 125.82420349121094,
"gamma": 90
}
| 15
|
MgSn2
|
hard_negative
| false
| null | 0
| 0.060654
| -0.022895
| true
|
[
"metallic"
] | null |
mp-1094307
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8283954858779907,
0.632251501083374,
0.2715049982070923
],
[
0.6716045141220093,
0.13225150108337402,
0.22849500179290771
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[
0.8283954858779907,
0.367748498916626,
0.7715049982070923
],
[
0.6716045141220093,
0.867748498916626,
0.7284950017929077
],
[
0.3283954858779907,
0.13225150108337402,
0.2715049982070923
],
[
0.17160449922084808,
0.632251501083374,
0.22849500179290771
],
[
0.3283954858779907,
0.867748498916626,
0.7715049982070923
],
[
0.17160449922084808,
0.367748498916626,
0.7284950017929077
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[
0,
0.9108150005340576,
0.75
],
[
0.5,
0.5891849994659424,
0.25
],
[
0.5,
0.4108150005340576,
0.75
],
[
0,
0.08918499946594238,
0.25
]
] |
{
"a": 11.351889610290527,
"b": 7.089231967926025,
"c": 7.935013294219971,
"alpha": 90,
"beta": 125.61441802978516,
"gamma": 90
}
| 15
|
Sr2Mg
|
hard_negative
| false
| null | 0
| 0.100883
| 0.055803
| true
|
[
"metallic"
] | null |
mp-1094316
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5,
0.404574990272522,
0.75
],
[
0.5,
0.595425009727478,
0.25
],
[
0,
0.904574990272522,
0.75
],
[
0,
0.09542500227689743,
0.25
],
[
0.3360525071620941,
0.08220750093460083,
0.25201600790023804
],
[
0.6639475226402283,
0.08220750093460083,
0.24798400700092316
],
[
0.3360525071620941,
0.9177924990653992,
0.752016007900238
],
[
0.6639475226402283,
0.9177924990653992,
0.747983992099762
],
[
0.8360524773597717,
0.5822075009346008,
0.25201600790023804
],
[
0.16394749283790588,
0.5822075009346008,
0.24798400700092316
],
[
0.8360524773597717,
0.41779249906539917,
0.752016007900238
],
[
0.16394749283790588,
0.41779249906539917,
0.747983992099762
]
] |
{
"a": 10.57076358795166,
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"c": 6.765544414520264,
"alpha": 90,
"beta": 118.7145004272461,
"gamma": 90
}
| 15
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.15834
| 0.068178
| true
|
[
"metallic"
] | null |
mp-1094374
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22
] | 12
| 2
|
[
[
0.33370399475097656,
0.08826400339603424,
0.252267986536026
],
[
0.6662960052490234,
0.08826400339603424,
0.2477319985628128
],
[
0.33370399475097656,
0.911736011505127,
0.7522680163383484
],
[
0.6662960052490234,
0.911736011505127,
0.7477319836616516
],
[
0.8337039947509766,
0.588263988494873,
0.252267986536026
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[
0.16629600524902344,
0.588263988494873,
0.2477319985628128
],
[
0.8337039947509766,
0.41173601150512695,
0.7522680163383484
],
[
0.16629600524902344,
0.41173601150512695,
0.7477319836616516
],
[
0.5,
0.42137300968170166,
0.75
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[
0.5,
0.5786269903182983,
0.25
],
[
0,
0.9213730096817017,
0.75
],
[
0,
0.07862699776887894,
0.25
]
] |
{
"a": 9.177085876464844,
"b": 5.466122150421143,
"c": 5.607180595397949,
"alpha": 90,
"beta": 118.2330093383789,
"gamma": 90
}
| 15
|
Mg2Ti
|
hard_negative
| false
| null | 0
| 0.256589
| 0.256589
| true
|
[
"metallic"
] | null |
mp-1094381
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 12
| 2
|
[
[
0.5,
0.41002199053764343,
0.75
],
[
0.5,
0.5899779796600342,
0.25
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[
0,
0.9100220203399658,
0.75
],
[
0,
0.08997800201177597,
0.25
],
[
0.3335604965686798,
0.08392050117254257,
0.24161000549793243
],
[
0.6664394736289978,
0.08392050117254257,
0.25839000940322876
],
[
0.3335604965686798,
0.9160795211791992,
0.7416099905967712
],
[
0.6664394736289978,
0.9160795211791992,
0.7583900094032288
],
[
0.8335605263710022,
0.5839204788208008,
0.24161000549793243
],
[
0.1664395034313202,
0.5839204788208008,
0.25839000940322876
],
[
0.8335605263710022,
0.41607949137687683,
0.7416099905967712
],
[
0.1664395034313202,
0.41607949137687683,
0.7583900094032288
]
] |
{
"a": 8.910623550415039,
"b": 5.277235984802246,
"c": 5.4647603034973145,
"alpha": 90,
"beta": 120.85627746582031,
"gamma": 90
}
| 15
|
MgTi2
|
hard_negative
| false
| null | 0
| 0.158698
| 0.158698
| true
|
[
"metallic"
] | null |
mp-1094404
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0,
0.912651002407074,
0.25
],
[
0,
0.08734899759292603,
0.75
],
[
0.5,
0.412651002407074,
0.25
],
[
0.5,
0.587348997592926,
0.75
],
[
0.16649000346660614,
0.5836020112037659,
0.7476860284805298
],
[
0.33351001143455505,
0.08360199630260468,
0.7523139715194702
],
[
0.6664900183677673,
0.9163979887962341,
0.2476859986782074
],
[
0.8335099816322327,
0.41639798879623413,
0.2523140013217926
],
[
0.6664900183677673,
0.08360199630260468,
0.7476860284805298
],
[
0.8335099816322327,
0.5836020112037659,
0.7523139715194702
],
[
0.16649000346660614,
0.41639798879623413,
0.2476859986782074
],
[
0.33351001143455505,
0.9163979887962341,
0.2523140013217926
]
] |
{
"a": 9.983278274536133,
"b": 5.650206089019775,
"c": 6.529880523681641,
"alpha": 90,
"beta": 120.3096923828125,
"gamma": 90
}
| 15
|
YMg2
|
hard_negative
| false
| null | 0
| 0.094746
| 0.031622
| true
|
[
"metallic"
] | null |
mp-1094414
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8304035067558289,
0.5934634804725647,
0.25493699312210083
],
[
0.6695964932441711,
0.09346350282430649,
0.24506300687789917
],
[
0.8304035067558289,
0.4065364897251129,
0.7549369931221008
],
[
0.6695964932441711,
0.9065365195274353,
0.7450630068778992
],
[
0.33040350675582886,
0.09346350282430649,
0.25493699312210083
],
[
0.16959649324417114,
0.5934634804725647,
0.24506300687789917
],
[
0.33040350675582886,
0.9065365195274353,
0.7549369931221008
],
[
0.16959649324417114,
0.4065364897251129,
0.7450630068778992
],
[
0,
0.9157909750938416,
0.75
],
[
0.5,
0.5842090249061584,
0.25
],
[
0.5,
0.41579100489616394,
0.75
],
[
0,
0.08420900255441666,
0.25
]
] |
{
"a": 10.407155990600586,
"b": 6.036870002746582,
"c": 6.672587871551514,
"alpha": 90,
"beta": 122.92529296875,
"gamma": 90
}
| 15
|
Y2Mg
|
hard_negative
| false
| null | 0
| 0.10052
| 0.050935
| true
|
[
"metallic"
] | null |
mp-1094461
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.5,
0.4146850109100342,
0.25
],
[
0.5,
0.5853149890899658,
0.75
],
[
0,
0.9146850109100342,
0.25
],
[
0,
0.08531499654054642,
0.75
],
[
0.834819495677948,
0.5830035209655762,
0.7618110179901123
],
[
0.665180504322052,
0.08300349861383438,
0.7381889820098877
],
[
0.334819495677948,
0.9169964790344238,
0.2618109881877899
],
[
0.165180504322052,
0.4169965088367462,
0.2381889969110489
],
[
0.334819495677948,
0.08300349861383438,
0.7618110179901123
],
[
0.165180504322052,
0.5830035209655762,
0.7381889820098877
],
[
0.834819495677948,
0.4169965088367462,
0.2618109881877899
],
[
0.665180504322052,
0.9169964790344238,
0.2381889969110489
]
] |
{
"a": 8.816096305847168,
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"c": 5.805430889129639,
"alpha": 90,
"beta": 123.91654205322266,
"gamma": 90
}
| 15
|
MgZn2
|
hard_negative
| false
| null | 0
| 0.09211
| -0.038521
| true
|
[
"metallic"
] | null |
mp-1094468
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.8293344378471375,
0.5902095437049866,
0.2497500330209732
],
[
0.6706655621528625,
0.09020952135324478,
0.250249981880188
],
[
0.8293344378471375,
0.4097904860973358,
0.749750018119812
],
[
0.6706655621528625,
0.9097904562950134,
0.750249981880188
],
[
0.32933443784713745,
0.09020952135324478,
0.2497500330209732
],
[
0.17066557705402374,
0.5902095437049866,
0.250249981880188
],
[
0.32933443784713745,
0.9097904562950134,
0.749750018119812
],
[
0.17066557705402374,
0.4097904860973358,
0.750249981880188
],
[
0,
0.917384922504425,
0.75
],
[
0.5,
0.582615077495575,
0.25
],
[
0.5,
0.41738492250442505,
0.75
],
[
0,
0.08261507004499435,
0.25
]
] |
{
"a": 8.877510070800781,
"b": 5.153504848480225,
"c": 5.921391010284424,
"alpha": 90,
"beta": 122.9039077758789,
"gamma": 90
}
| 15
|
Mg2Zn
|
hard_negative
| false
| null | 0
| 0.067501
| -0.003335
| true
|
[
"metallic"
] | null |
mp-1094529
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12
| 2
|
[
[
0.6683329939842224,
0.08366400003433228,
0.2529419958591461
],
[
0.3316670060157776,
0.08366400003433228,
0.24705800414085388
],
[
0.1683329939842224,
0.4163359999656677,
0.7529420256614685
],
[
0.8316670060157776,
0.4163359999656677,
0.7470579743385315
],
[
0.1683329939842224,
0.5836640000343323,
0.2529419958591461
],
[
0.8316670060157776,
0.5836640000343323,
0.24705800414085388
],
[
0.6683329939842224,
0.9163359999656677,
0.7529420256614685
],
[
0.3316670060157776,
0.9163359999656677,
0.7470579743385315
],
[
0,
0.905538022518158,
0.75
],
[
0.5,
0.594461977481842,
0.25
],
[
0.5,
0.40553799271583557,
0.75
],
[
0,
0.09446199983358383,
0.25
]
] |
{
"a": 9.696754455566406,
"b": 5.674704074859619,
"c": 6.179699897766113,
"alpha": 90,
"beta": 122.6173095703125,
"gamma": 90
}
| 15
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.121761
| -0.045338
| true
|
[
"metallic"
] | null |
mp-1094570
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.5,
0.41239821910858154,
0.75
],
[
0.5,
0.5876017808914185,
0.25
],
[
0,
0.9123982191085815,
0.75
],
[
0,
0.08760178834199905,
0.25
],
[
0.3312929570674896,
0.08725565671920776,
0.24972859025001526
],
[
0.16870704293251038,
0.5872556567192078,
0.25027140974998474
],
[
0.8312929272651672,
0.41274434328079224,
0.7497285604476929
],
[
0.6687070727348328,
0.9127443432807922,
0.7502714395523071
],
[
0.8312929272651672,
0.5872556567192078,
0.24972859025001526
],
[
0.6687070727348328,
0.08725565671920776,
0.25027140974998474
],
[
0.3312929570674896,
0.9127443432807922,
0.7497285604476929
],
[
0.16870704293251038,
0.41274434328079224,
0.7502714395523071
]
] |
{
"a": 9.369909286499023,
"b": 5.401159286499023,
"c": 5.985074996948242,
"alpha": 90,
"beta": 122.51384735107422,
"gamma": 90
}
| 15
|
LiMg2
|
hard_negative
| true
| 4
| 0
| 0.031591
| -0.024159
| true
|
[
"li",
"metallic"
] | null |
mp-1094595
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.8273735046386719,
0.6051375269889832,
0.24410100281238556
],
[
0.6726264953613281,
0.10513749718666077,
0.25589901208877563
],
[
0.8273735046386719,
0.39486250281333923,
0.7441009879112244
],
[
0.6726264953613281,
0.8948624730110168,
0.7558990120887756
],
[
0.3273735046386719,
0.10513749718666077,
0.24410100281238556
],
[
0.17262649536132812,
0.6051375269889832,
0.25589901208877563
],
[
0.3273735046386719,
0.8948624730110168,
0.7441009879112244
],
[
0.17262649536132812,
0.39486250281333923,
0.7558990120887756
],
[
0,
0.868632972240448,
0.75
],
[
0.5,
0.631367027759552,
0.25
],
[
0.5,
0.3686330020427704,
0.75
],
[
0,
0.13136699795722961,
0.25
]
] |
{
"a": 9.543002128601074,
"b": 5.610454082489014,
"c": 6.920366287231445,
"alpha": 90,
"beta": 129.6448211669922,
"gamma": 90
}
| 15
|
Mg2Sb
|
hard_negative
| false
| null | 0
| 0.173251
| -0.183525
| true
|
[
"metallic"
] | null |
mp-1094607
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.8340880274772644,
0.584071695804596,
0.7533639669418335
],
[
0.16591200232505798,
0.584071695804596,
0.7466360330581665
],
[
0.334087997674942,
0.915928304195404,
0.2533639669418335
],
[
0.6659119725227356,
0.915928304195404,
0.2466360181570053
],
[
0.334087997674942,
0.08407170325517654,
0.7533639669418335
],
[
0.6659119725227356,
0.08407170325517654,
0.7466360330581665
],
[
0.8340880274772644,
0.41592830419540405,
0.2533639669418335
],
[
0.16591200232505798,
0.41592830419540405,
0.2466360181570053
],
[
0,
0.9112225770950317,
0.25
],
[
0.5,
0.5887774229049683,
0.75
],
[
0.5,
0.41122254729270935,
0.25
],
[
0,
0.08877745270729065,
0.75
]
] |
{
"a": 9.100214004516602,
"b": 5.302215576171875,
"c": 5.913408279418945,
"alpha": 90,
"beta": 121.97752380371094,
"gamma": 90
}
| 15
|
Li2Mg
|
hard_negative
| true
| 8
| 0
| 0.010513
| -0.024296
| true
|
[
"li",
"metallic"
] | null |
mp-1094634
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31
] | 12
| 2
|
[
[
0.828288733959198,
0.5908012390136719,
0.7488514184951782
],
[
0.1717112809419632,
0.5908012390136719,
0.7511485815048218
],
[
0.328288733959198,
0.9091987609863281,
0.24885141849517822
],
[
0.671711266040802,
0.9091987609863281,
0.2511485815048218
],
[
0.328288733959198,
0.09080120921134949,
0.7488514184951782
],
[
0.671711266040802,
0.09080120921134949,
0.7511485815048218
],
[
0.828288733959198,
0.4091987907886505,
0.24885141849517822
],
[
0.1717112809419632,
0.4091987907886505,
0.2511485815048218
],
[
0,
0.9119707942008972,
0.25
],
[
0.5,
0.5880292057991028,
0.75
],
[
0.5,
0.4119708240032196,
0.25
],
[
0,
0.08802918344736099,
0.75
]
] |
{
"a": 8.925322532653809,
"b": 5.235176086425781,
"c": 6.145588397979736,
"alpha": 90,
"beta": 124.33319854736328,
"gamma": 90
}
| 15
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0.086485
| -0.030176
| true
|
[
"metallic"
] | null |
mp-1094682
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] | 12
| 2
|
[
[
0,
0.8815093636512756,
0.75
],
[
0.5,
0.6184906363487244,
0.25
],
[
0.5,
0.38150936365127563,
0.75
],
[
0,
0.11849063634872437,
0.25
],
[
0.8387708067893982,
0.6207985281944275,
0.25122371315956116
],
[
0.6612291932106018,
0.12079855799674988,
0.24877628684043884
],
[
0.8387708067893982,
0.3792014420032501,
0.7512236833572388
],
[
0.6612291932106018,
0.8792014718055725,
0.7487763166427612
],
[
0.3387708067893982,
0.12079855799674988,
0.25122371315956116
],
[
0.1612291783094406,
0.6207985281944275,
0.24877628684043884
],
[
0.3387708067893982,
0.8792014718055725,
0.7512236833572388
],
[
0.1612291783094406,
0.3792014420032501,
0.7487763166427612
]
] |
{
"a": 8.694768905639648,
"b": 5.105149269104004,
"c": 6.566789627075195,
"alpha": 90,
"beta": 131.13131713867188,
"gamma": 90
}
| 15
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.04408
| -0.075495
| true
|
[
"metallic"
] | null |
mp-1094694
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48,
48,
48,
48,
48,
48,
48
] | 12
| 2
|
[
[
0.5,
0.4152332544326782,
0.75
],
[
0.5,
0.5847667455673218,
0.25
],
[
0,
0.9152332544326782,
0.75
],
[
0,
0.08476673811674118,
0.25
],
[
0.3345637917518616,
0.08742154389619827,
0.25955086946487427
],
[
0.16543620824813843,
0.5874215364456177,
0.24044913053512573
],
[
0.8345637917518616,
0.4125784635543823,
0.7595508694648743
],
[
0.6654362082481384,
0.9125784635543823,
0.7404491305351257
],
[
0.8345637917518616,
0.5874215364456177,
0.25955086946487427
],
[
0.6654362082481384,
0.08742154389619827,
0.24044913053512573
],
[
0.3345637917518616,
0.9125784635543823,
0.7595508694648743
],
[
0.16543620824813843,
0.4125784635543823,
0.7404491305351257
]
] |
{
"a": 9.113951683044434,
"b": 5.208466053009033,
"c": 6.275965690612793,
"alpha": 90,
"beta": 121.52640533447266,
"gamma": 90
}
| 15
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.0327
| -0.030388
| true
|
[
"metallic"
] | null |
mp-1094985
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
48,
48,
48,
48
] | 12
| 2
|
[
[
0.3307904303073883,
0.0842122808098793,
0.24735009670257568
],
[
0.1692095696926117,
0.5842123031616211,
0.2526499032974243
],
[
0.8307904005050659,
0.4157877266407013,
0.7473500967025757
],
[
0.6692095994949341,
0.9157876968383789,
0.7526499032974243
],
[
0.8307904005050659,
0.5842123031616211,
0.24735009670257568
],
[
0.6692095994949341,
0.0842122808098793,
0.2526499032974243
],
[
0.3307904303073883,
0.9157876968383789,
0.7473500967025757
],
[
0.1692095696926117,
0.4157877266407013,
0.7526499032974243
],
[
0.5,
0.4151664078235626,
0.75
],
[
0.5,
0.584833562374115,
0.25
],
[
0,
0.915166437625885,
0.75
],
[
0,
0.08483357727527618,
0.25
]
] |
{
"a": 9.295663833618164,
"b": 5.309260368347168,
"c": 6.15043830871582,
"alpha": 90,
"beta": 122.67304229736328,
"gamma": 90
}
| 15
|
Mg2Cd
|
hard_negative
| false
| null | 0
| 0.027555
| -0.037901
| true
|
[
"metallic"
] | null |
mp-1095665
|
[
"O",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.7442169785499573,
0.6189630031585693,
0.7420179843902588
],
[
0.25578299164772034,
0.6189630031585693,
0.7579820156097412
],
[
0.7442169785499573,
0.38103699684143066,
0.24201799929141998
],
[
0.25578299164772034,
0.38103699684143066,
0.2579819858074188
],
[
0.24421699345111847,
0.11896300315856934,
0.7420179843902588
],
[
0.7557830214500427,
0.11896300315856934,
0.7579820156097412
],
[
0.24421699345111847,
0.8810369968414307,
0.24201799929141998
],
[
0.7557830214500427,
0.8810369968414307,
0.2579819858074188
],
[
0.9018650054931641,
0.3733479976654053,
0.00016999999934341758
],
[
0.09813500195741653,
0.3733479976654053,
0.4998300075531006
],
[
0.11329499632120132,
0.14085599780082703,
0.0026259999722242355
],
[
0.8867049813270569,
0.14085599780082703,
0.4973739981651306
],
[
0.09813500195741653,
0.6266520023345947,
0.9998300075531006
],
[
0.9018650054931641,
0.6266520023345947,
0.5001699924468994
],
[
0.8867049813270569,
0.8591439723968506,
0.9973739981651306
],
[
0.11329499632120132,
0.8591439723968506,
0.5026260018348694
],
[
0.40186500549316406,
0.8733479976654053,
0.00016999999934341758
],
[
0.5981349945068359,
0.8733479976654053,
0.4998300075531006
],
[
0.6132950186729431,
0.6408560276031494,
0.0026259999722242355
],
[
0.3867050111293793,
0.6408560276031494,
0.4973739981651306
],
[
0.5981349945068359,
0.12665200233459473,
0.9998300075531006
],
[
0.40186500549316406,
0.12665200233459473,
0.5001699924468994
],
[
0.3867050111293793,
0.359144002199173,
0.9973739981651306
],
[
0.6132950186729431,
0.359144002199173,
0.5026260018348694
]
] |
{
"a": 7.40595006942749,
"b": 7.335579872131348,
"c": 7.039986610412598,
"alpha": 90,
"beta": 117.15266418457031,
"gamma": 90
}
| 15
|
CaO2
|
hard_negative
| false
| null | 0
| 0.283354
| -1.923206
| true
|
[
"oxide",
"metallic"
] | null |
mp-1096903
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24
| 2
|
[
[
0.18703749775886536,
0.1296824961900711,
0.3125990033149719
],
[
0.31296250224113464,
0.6296824812889099,
0.18740099668502808
],
[
0.8129624724388123,
0.8703175187110901,
0.6874009966850281
],
[
0.6870375275611877,
0.3703174889087677,
0.8125990033149719
],
[
0.6870375275611877,
0.6296824812889099,
0.3125990033149719
],
[
0.8129624724388123,
0.1296824961900711,
0.18740099668502808
],
[
0.31296250224113464,
0.3703174889087677,
0.6874009966850281
],
[
0.18703749775886536,
0.8703175187110901,
0.8125990033149719
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0.5
],
[
0.8028749823570251,
0.6248189806938171,
0.8039820194244385
],
[
0.6971250176429749,
0.12481900304555893,
0.6960179805755615
],
[
0.19712500274181366,
0.3751809895038605,
0.19601799547672272
],
[
0.30287501215934753,
0.8751810193061829,
0.3039819896221161
],
[
0.5,
0.5272349715232849,
0.25
],
[
0.5,
0.4727649986743927,
0.75
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0.5
],
[
0.30287501215934753,
0.12481900304555893,
0.8039820194244385
],
[
0.19712500274181366,
0.6248189806938171,
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| 15
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CrN2
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hard_negative
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mp-1097017
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| 15
|
KFe
|
hard_negative
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mp-1097055
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| 15
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K5La2
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hard_negative
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mp-1100786
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0.1880507618188858,
0.249701589345932
],
[
0.2540317475795746,
0.8119492530822754,
0.7497016191482544
],
[
0.7459682822227478,
0.8119492530822754,
0.7502983808517456
],
[
0.18663819134235382,
0.4371156394481659,
0.9996976256370544
],
[
0.8133618235588074,
0.4371156394481659,
0.5003023743629456
],
[
0.8133618235588074,
0.5628843307495117,
0.00030235000303946435
],
[
0.18663819134235382,
0.5628843307495117,
0.49969765543937683
],
[
0.06039746478199959,
0.1875840127468109,
0.4928937554359436
],
[
0.9396025538444519,
0.1875840127468109,
0.007106250151991844
],
[
0.9396025538444519,
0.8124159574508667,
0.5071062445640564
],
[
0.06039746478199959,
0.8124159574508667,
0.9928937554359436
],
[
0,
0.9334893822669983,
0.25
],
[
0,
0.06651061773300171,
0.75
],
[
0,
0.442218154668808,
0.25
],
[
0,
0.5577818751335144,
0.75
],
[
0.24596825242042542,
0.6880507469177246,
0.250298410654068
],
[
0.7540317177772522,
0.6880507469177246,
0.249701589345932
],
[
0.7540317177772522,
0.3119492530822754,
0.7497016191482544
],
[
0.24596825242042542,
0.3119492530822754,
0.7502983808517456
]
] |
{
"a": 9.63576602935791,
"b": 9.639755249023438,
"c": 11.168471336364746,
"alpha": 90,
"beta": 102.38324737548828,
"gamma": 90
}
| 15
|
Ni11As8
|
hard_negative
| false
| null | 0
| 0.00073
| -0.307205
| true
|
[
"metallic"
] | null |
mp-1102672
|
[
"Al",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0.40779250860214233,
0.6503744721412659,
0.8935559988021851
],
[
0.5922074913978577,
0.6503744721412659,
0.6064440011978149
],
[
0.5922074913978577,
0.34962549805641174,
0.10644400119781494
],
[
0.40779250860214233,
0.34962549805641174,
0.39355599880218506
],
[
0.6648359894752502,
0.9925240278244019,
0.4159030020236969
],
[
0.33516401052474976,
0.9925240278244019,
0.0840969979763031
],
[
0.33516401052474976,
0.007476000115275383,
0.5840970277786255
],
[
0.6648359894752502,
0.007476000115275383,
0.9159029722213745
],
[
0.9077925086021423,
0.15037450194358826,
0.8935559988021851
],
[
0.09220749884843826,
0.15037450194358826,
0.6064440011978149
],
[
0.09220749884843826,
0.8496255278587341,
0.10644400119781494
],
[
0.9077925086021423,
0.8496255278587341,
0.39355599880218506
],
[
0.16483600437641144,
0.49252399802207947,
0.4159030020236969
],
[
0.8351640105247498,
0.49252399802207947,
0.0840969979763031
],
[
0.8351640105247498,
0.5074759721755981,
0.5840970277786255
],
[
0.16483600437641144,
0.5074759721755981,
0.9159029722213745
],
[
0.33087050914764404,
0.7006044983863831,
0.3467859923839569
],
[
0.669129490852356,
0.7006044983863831,
0.1532139927148819
],
[
0.669129490852356,
0.29939550161361694,
0.6532139778137207
],
[
0.33087050914764404,
0.29939550161361694,
0.8467860221862793
],
[
0.830870509147644,
0.20060449838638306,
0.3467859923839569
],
[
0.16912950575351715,
0.20060449838638306,
0.1532139927148819
],
[
0.16912950575351715,
0.7993955016136169,
0.6532139778137207
],
[
0.830870509147644,
0.7993955016136169,
0.8467860221862793
]
] |
{
"a": 14.780495643615723,
"b": 9.74913215637207,
"c": 7.515154838562012,
"alpha": 90,
"beta": 119.23123168945312,
"gamma": 90
}
| 15
|
Sr2Al
|
hard_negative
| false
| null | 0
| 0.129914
| -0.017279
| true
|
[
"metallic"
] | null |
mp-1103570
|
[
"Ca",
"Pt"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78
] | 28
| 2
|
[
[
0.911013126373291,
0.10860315710306168,
0.5820833444595337
],
[
0.588986873626709,
0.6086031794548035,
0.9179166555404663
],
[
0.588986873626709,
0.3913968503475189,
0.4179166555404663
],
[
0.911013126373291,
0.8913968205451965,
0.0820833295583725
],
[
0.7827744483947754,
0.5790326595306396,
0.6779562830924988
],
[
0.7172255516052246,
0.07903267443180084,
0.8220437169075012
],
[
0.7172255516052246,
0.9209673404693604,
0.32204368710517883
],
[
0.7827744483947754,
0.42096731066703796,
0.17795631289482117
],
[
0,
0.5726838707923889,
0.75
],
[
0,
0.42731615900993347,
0.25
],
[
0.411013126373291,
0.6086031794548035,
0.5820833444595337
],
[
0.08898688107728958,
0.10860315710306168,
0.9179166555404663
],
[
0.08898688107728958,
0.8913968205451965,
0.4179166555404663
],
[
0.411013126373291,
0.3913968503475189,
0.0820833295583725
],
[
0.2827744483947754,
0.07903267443180084,
0.6779562830924988
],
[
0.2172255516052246,
0.5790326595306396,
0.8220437169075012
],
[
0.2172255516052246,
0.42096731066703796,
0.32204368710517883
],
[
0.2827744483947754,
0.9209673404693604,
0.17795631289482117
],
[
0.5,
0.07268384844064713,
0.75
],
[
0.5,
0.9273161292076111,
0.25
],
[
0.8892741203308105,
0.28664660453796387,
0.9164633750915527
],
[
0.6107258796691895,
0.7866466045379639,
0.5835366249084473
],
[
0.6107258796691895,
0.21335339546203613,
0.08353661000728607
],
[
0.8892741203308105,
0.7133533954620361,
0.4164634048938751
],
[
0.38927415013313293,
0.7866466045379639,
0.9164633750915527
],
[
0.11072585731744766,
0.28664660453796387,
0.5835366249084473
],
[
0.11072585731744766,
0.7133533954620361,
0.08353661000728607
],
[
0.38927415013313293,
0.21335339546203613,
0.4164634048938751
]
] |
{
"a": 16.148557662963867,
"b": 6.664432525634766,
"c": 7.645669460296631,
"alpha": 90,
"beta": 97.40840148925781,
"gamma": 90
}
| 15
|
Ca5Pt2
|
hard_negative
| false
| null | 0
| 0
| -0.735855
| true
|
[
"metallic"
] | null |
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