mp_id
stringlengths 4
38
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listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
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200
| num_elements
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listlengths 1
200
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dict | spacegroup_number
int32 0
230
| reduced_formula
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24
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stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
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float32 0
17.9
⌀ | energy_above_hull
float32 0
9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
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classes | source_tags
listlengths 1
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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1208289
|
[
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|
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| 227
|
Th4Al
|
hard_negative
| false
| null | 0
| 0.88182
| 0.724371
| true
|
[
"metallic"
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mp-1208304
|
[
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|
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{
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}
| 227
|
Te3Pd5
|
hard_negative
| false
| null | 0.0178
| 0.557621
| 0.22621
| false
| null | null |
mp-1208307
|
[
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"Cr"
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| 2
|
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{
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| 227
|
Ti4Cr
|
hard_negative
| false
| null | 0.0039
| 0.808003
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| false
| null | null |
mp-1208312
|
[
"Os",
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{
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| 227
|
Th4Os
|
hard_negative
| false
| null | 0
| 0.602451
| 0.351731
| true
|
[
"metallic"
] | null |
mp-1208347
|
[
"Ir",
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{
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}
| 227
|
Ta4Cr
|
hard_negative
| false
| null | 0
| 1.413849
| 1.413849
| true
|
[
"metallic"
] | null |
mp-1208443
|
[
"Mg",
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[
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| 2
|
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{
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}
| 227
|
Th4Mg
|
hard_negative
| false
| null | 0
| 0.937223
| 0.937223
| true
|
[
"metallic"
] | null |
mp-1208452
|
[
"Tb",
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[
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| 2
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{
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| 227
|
Tb4Pt
|
hard_negative
| false
| null | 0
| 0.529333
| -0.099814
| true
|
[
"metallic"
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mp-1208454
|
[
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| 2
|
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{
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}
| 227
|
Tb4Ir
|
hard_negative
| false
| null | 0
| 0.558682
| 0.108247
| true
|
[
"metallic"
] | null |
mp-1208467
|
[
"Al",
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[
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| 2
|
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{
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| 227
|
Tb4Al
|
hard_negative
| false
| null | 0
| 0.673616
| 0.46759
| true
|
[
"metallic"
] | null |
mp-1208469
|
[
"Rh",
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[
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| 227
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Tb4Rh
|
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mp-1208483
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| 227
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mp-1208526
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| 227
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mp-1208529
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mp-1208722
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mp-1208740
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| 227
|
UPb2
|
hard_negative
| false
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| 0.783631
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|
[
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mp-1208867
|
[
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| 227
|
Si2O
|
hard_negative
| false
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| 2.32426
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|
[
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mp-1208890
|
[
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| 227
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Sm4Al
|
hard_negative
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[
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mp-1208934
|
[
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| 227
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Sm4Ru
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hard_negative
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[
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mp-1208942
|
[
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| 227
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Sm4Pt
|
hard_negative
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[
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mp-1208944
|
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mp-1209069
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mp-1209129
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mp-1209175
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| 227
|
Pr4Re
|
hard_negative
| false
| null | 0
| 0.637924
| 0.637924
| true
|
[
"metallic"
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mp-1209511
|
[
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| 227
|
Pr4Os
|
hard_negative
| false
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[
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mp-1209568
|
[
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| 227
|
Pr4Ru
|
hard_negative
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| 0.413377
| 0.277065
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|
[
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mp-1209640
|
[
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| 227
|
Tm4Ni
|
hard_negative
| false
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| 0.465763
| 0.249634
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|
[
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mp-1209721
|
[
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| 227
|
Pr4Ir
|
hard_negative
| false
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| 0.470065
| 0.086873
| true
|
[
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mp-1209724
|
[
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Pr4Al
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mp-1209749
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Pr4Mg
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Pu4Co
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mp-1209855
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mp-1209953
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mp-1209964
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mp-1209970
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| 227
|
Nd4Pt
|
hard_negative
| false
| null | 0
| 0.466947
| -0.025296
| true
|
[
"metallic"
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mp-1210078
|
[
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| 227
|
Nb4Cr
|
hard_negative
| false
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| 1.242221
| true
|
[
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mp-1210089
|
[
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| 227
|
NaTl2
|
hard_negative
| false
| null | 0
| 0.108127
| -0.012088
| true
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[
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mp-1210090
|
[
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| 227
|
Nd4Rh
|
hard_negative
| false
| null | 0
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| 0.089173
| true
|
[
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mp-1210095
|
[
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| 227
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Nd4Mg
|
hard_negative
| false
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| 0.588879
| true
|
[
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mp-1210116
|
[
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| 227
|
Nd2Co
|
hard_negative
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[
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mp-1210139
|
[
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| 227
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Np4Fe
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mp-1210171
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| 227
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Pu4Ni
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mp-1210178
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mp-1210201
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[
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[
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] |
{
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"alpha": 90,
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}
| 227
|
Nd4Ni
|
hard_negative
| false
| null | 0
| 0.354059
| 0.218724
| true
|
[
"metallic"
] | null |
mp-1210247
|
[
"Na",
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[
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79,
79,
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79,
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79,
79
] | 40
| 2
|
[
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{
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}
| 227
|
Na4Au
|
hard_negative
| false
| null | 0
| 0.206213
| 0.027822
| true
|
[
"metallic"
] | null |
mp-1210253
|
[
"Na",
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[
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11,
11,
11,
11,
11,
78,
78,
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78,
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78,
78,
78
] | 40
| 2
|
[
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[
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[
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{
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}
| 227
|
Na4Pt
|
hard_negative
| false
| null | 0
| 0.362866
| 0.22448
| true
|
[
"metallic"
] | null |
mp-1210260
|
[
"Co",
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[
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27,
27,
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27,
27,
27,
27,
27
] | 40
| 2
|
[
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[
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[
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] |
{
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"alpha": 90,
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}
| 227
|
Nd4Co
|
hard_negative
| false
| null | 0
| 0.351515
| 0.345588
| true
|
[
"metallic"
] | null |
mp-1210273
|
[
"Rh",
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[
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45,
45,
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45
] | 40
| 2
|
[
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[
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] |
{
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}
| 227
|
Pu4Rh
|
hard_negative
| false
| null | 0
| 0.758393
| 0.657976
| true
|
[
"metallic"
] | null |
mp-1210281
|
[
"Na",
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[
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47,
47,
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] | 40
| 2
|
[
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| 227
|
Na4Ag
|
hard_negative
| false
| null | 0
| 0.198044
| 0.17447
| true
|
[
"metallic"
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mp-1210348
|
[
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{
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| 227
|
NaIn2
|
hard_negative
| false
| null | 0
| 0.178449
| -0.008708
| true
|
[
"metallic"
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mp-1210471
|
[
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{
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| 227
|
Pb4Au
|
hard_negative
| false
| null | 0
| 0.276472
| 0.222944
| true
|
[
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mp-1210553
|
[
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|
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{
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| 227
|
Lu4Al
|
hard_negative
| false
| null | 0
| 0.697365
| 0.508283
| true
|
[
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mp-1210563
|
[
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| 227
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Lu4Ir
|
hard_negative
| false
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| 0.09324
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[
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mp-1210664
|
[
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| 227
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Lu4Co
|
hard_negative
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[
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mp-1210757
|
[
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| 227
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Lu4Rh
|
hard_negative
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[
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mp-1210792
|
[
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| 227
|
Li2Al
|
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| 32
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[
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mp-1210799
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| 227
|
Li2Cd
|
hard_negative
| true
| 32
| 0
| 0.186913
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[
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mp-1210828
|
[
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28,
28,
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28,
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| 2
|
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{
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}
| 227
|
Lu4Ni
|
hard_negative
| false
| null | 0
| 0.447284
| 0.248175
| true
|
[
"metallic"
] | null |
mp-1210831
|
[
"Fe",
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[
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] | 40
| 2
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{
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}
| 227
|
Lu4Fe
|
hard_negative
| false
| null | 0
| 0.48809
| 0.435648
| true
|
[
"metallic"
] | null |
mp-1210855
|
[
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|
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{
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| 227
|
Mg4Cu
|
hard_negative
| false
| null | 0
| 0.404781
| 0.352292
| true
|
[
"metallic"
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mp-1210887
|
[
"Li",
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[
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] | 48
| 2
|
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] |
{
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}
| 227
|
LiGa2
|
hard_negative
| true
| 16
| 0
| 0.208213
| -0.087895
| true
|
[
"li",
"metallic"
] | null |
mp-1210982
|
[
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30,
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] | 48
| 2
|
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[
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiZn2
|
hard_negative
| true
| 16
| 0
| 0.275214
| 0.092109
| true
|
[
"li",
"metallic"
] | null |
mp-1210993
|
[
"Li",
"In"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
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49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 48
| 2
|
[
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[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 227
|
LiIn2
|
hard_negative
| true
| 16
| 0
| 0.194474
| -0.068373
| true
|
[
"li",
"metallic"
] | null |
mp-1211134
|
[
"Li",
"Al"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
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3,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 48
| 2
|
[
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[
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[
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[
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[
0.8515269756317139,
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] |
{
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"c": 9.590818405151367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiAl2
|
hard_negative
| true
| 16
| 0
| 0.365996
| 0.22701
| true
|
[
"li",
"metallic"
] | null |
mp-1211157
|
[
"Li",
"Ca"
] |
[
3,
3,
3,
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3,
3,
3,
3,
20,
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20,
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20,
20,
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20,
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20,
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20
] | 40
| 2
|
[
[
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0.5
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[
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[
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[
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[
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[
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[
0.8601660132408142,
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]
] |
{
"a": 11.766336441040039,
"b": 11.766336441040039,
"c": 11.766336441040039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiCa4
|
hard_negative
| true
| 8
| 0
| 0.318486
| 0.312683
| true
|
[
"li",
"metallic"
] | null |
mp-1211180
|
[
"Li",
"Pt"
] |
[
3,
3,
3,
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3,
3,
3,
3,
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3,
3,
3,
3,
3,
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3,
3,
3,
3,
3,
3,
3,
3,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
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[
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{
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}
| 227
|
Li4Pt
|
hard_negative
| true
| 32
| 0
| 0.441252
| 0.066144
| true
|
[
"li",
"metallic"
] | null |
mp-1211328
|
[
"Co",
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[
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27,
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27
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| 2
|
[
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[
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[
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{
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}
| 227
|
Sm4Co
|
hard_negative
| false
| null | 0
| 0.379307
| 0.305413
| true
|
[
"metallic"
] | null |
mp-1211363
|
[
"Ru",
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44,
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44,
44
] | 40
| 2
|
[
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[
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{
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"alpha": 90,
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}
| 227
|
La4Ru
|
hard_negative
| false
| null | 0
| 0.312887
| 0.12193
| true
|
[
"metallic"
] | null |
mp-1211397
|
[
"Al",
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[
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13,
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13,
13
] | 40
| 2
|
[
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{
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}
| 227
|
La4Al
|
hard_negative
| false
| null | 0
| 0.574445
| 0.368122
| true
|
[
"metallic"
] | null |
mp-1211489
|
[
"La",
"Ir"
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[
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] | 40
| 2
|
[
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] |
{
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}
| 227
|
La4Ir
|
hard_negative
| false
| null | 0
| 0.377109
| -0.013891
| true
|
[
"metallic"
] | null |
mp-1211511
|
[
"K",
"Tl"
] |
[
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| 227
|
KTl2
|
hard_negative
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|
[
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mp-1211535
|
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| 227
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La4Rh
|
hard_negative
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[
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mp-1211568
|
[
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| 227
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La4Os
|
hard_negative
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[
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mp-1211592
|
[
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| 227
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La4Pt
|
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[
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mp-1211596
|
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| 227
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Sc4Ni
|
hard_negative
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[
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mp-1211676
|
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| 227
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La4Co
|
hard_negative
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[
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mp-12117
|
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| 227
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PrS2
|
hard_negative
| false
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[
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mp-1211781
|
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| 227
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K4Bi
|
hard_negative
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mp-1211837
|
[
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| 227
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La4Mg
|
hard_negative
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mp-1212172
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mp-1212224
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] |
{
"a": 10.806156158447266,
"b": 10.806156158447266,
"c": 10.806156158447266,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Ir
|
hard_negative
| false
| null | 0
| 0.584952
| 0.114252
| true
|
[
"metallic"
] | null |
mp-1212276
|
[
"Ho",
"Pt"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
78,
78,
78,
78,
78,
78,
78,
78
] | 40
| 2
|
[
[
0.38972899317741394,
0.8897290229797363,
0.8897290229797363
],
[
0.11027099937200546,
0.11027099937200546,
0.38972899317741394
],
[
0.11027099937200546,
0.8897290229797363,
0.6102709770202637
],
[
0.13972899317741394,
0.13972899317741394,
0.8602709770202637
],
[
0.36027100682258606,
0.36027100682258606,
0.8602709770202637
],
[
0.38972899317741394,
0.11027099937200546,
0.11027099937200546
],
[
0.13972899317741394,
0.36027100682258606,
0.6397290229797363
],
[
0.36027100682258606,
0.13972899317741394,
0.6397290229797363
],
[
0.38972899317741394,
0.38972899317741394,
0.38972899317741394
],
[
0.11027099937200546,
0.6102709770202637,
0.8897290229797363
],
[
0.11027099937200546,
0.38972899317741394,
0.11027099937200546
],
[
0.13972899317741394,
0.6397290229797363,
0.36027100682258606
],
[
0.36027100682258606,
0.8602709770202637,
0.36027100682258606
],
[
0.38972899317741394,
0.6102709770202637,
0.6102709770202637
],
[
0.13972899317741394,
0.8602709770202637,
0.13972899317741394
],
[
0.36027100682258606,
0.6397290229797363,
0.13972899317741394
],
[
0.8897290229797363,
0.8897290229797363,
0.38972899317741394
],
[
0.6102709770202637,
0.11027099937200546,
0.8897290229797363
],
[
0.6102709770202637,
0.8897290229797363,
0.11027099937200546
],
[
0.6397290229797363,
0.13972899317741394,
0.36027100682258606
],
[
0.8602709770202637,
0.36027100682258606,
0.36027100682258606
],
[
0.8897290229797363,
0.11027099937200546,
0.6102709770202637
],
[
0.6397290229797363,
0.36027100682258606,
0.13972899317741394
],
[
0.8602709770202637,
0.13972899317741394,
0.13972899317741394
],
[
0.8897290229797363,
0.38972899317741394,
0.8897290229797363
],
[
0.6102709770202637,
0.6102709770202637,
0.38972899317741394
],
[
0.6102709770202637,
0.38972899317741394,
0.6102709770202637
],
[
0.6397290229797363,
0.6397290229797363,
0.8602709770202637
],
[
0.8602709770202637,
0.8602709770202637,
0.8602709770202637
],
[
0.8897290229797363,
0.6102709770202637,
0.11027099937200546
],
[
0.6397290229797363,
0.8602709770202637,
0.6397290229797363
],
[
0.8602709770202637,
0.6397290229797363,
0.6397290229797363
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.937445640563965,
"b": 10.937445640563965,
"c": 10.937445640563965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ho4Pt
|
hard_negative
| false
| null | 0
| 0.54268
| -0.100628
| true
|
[
"metallic"
] | null |
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