Datasets:
Allanatrix
/
SSB_Dataset

Dataset card Data Studio Files
xet
Community
1
mp_id
stringlengths
4
38
elements
listlengths
1
10
atomic_numbers
listlengths
1
200
num_atoms
int32
1
200
num_elements
int32
1
10
fractional_coords
listlengths
1
200
lattice
dict
spacegroup_number
int32
0
230
reduced_formula
stringlengths
1
24
tier
stringclasses
3 values
is_li_containing
bool
2 classes
num_li_atoms
int32
0
104
⌀
band_gap
float32
0
17.9
⌀
energy_above_hull
float32
0
9.71
⌀
formation_energy_per_atom
float32
-5.15
8.99
⌀
is_metal
bool
2 classes
source_tags
listlengths
1
5
⌀
source
stringclasses
4 values
mp-974743
[ "V", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 23, 23, 23, 23 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.724869728088379, "b": 9.724869728088379, "c": 9.724869728088379, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3V
hard_negative
false
null
0
0.925049
0.925049
true
[ "metallic" ]
null
mp-974748
[ "Rb", "Tm" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 69, 69, 69, 69 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.183272361755371, "b": 10.183272361755371, "c": 10.183272361755371, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Tm
hard_negative
false
null
0
0.628148
0.628148
true
[ "metallic" ]
null
mp-974760
[ "Rb", "Th" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 90, 90, 90, 90 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.019652366638184, "b": 10.019652366638184, "c": 10.019652366638184, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Th
hard_negative
false
null
0
1.004179
1.004179
true
[ "metallic" ]
null
mp-974789
[ "Rb", "Sn" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 50, 50, 50, 50 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.317168235778809, "b": 9.317168235778809, "c": 9.317168235778809, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Sn
hard_negative
false
null
0
0.152259
0.012934
true
[ "metallic" ]
null
mp-974810
[ "Rb", "Ru" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 44, 44, 44, 44 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.03940200805664, "b": 9.03940200805664, "c": 9.03940200805664, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Ru
hard_negative
false
null
0
1.112439
1.112439
true
[ "metallic" ]
null
mp-974816
[ "Rb", "Sm" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 62, 62, 62, 62 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.258983612060547, "b": 10.258983612060547, "c": 10.258983612060547, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Sm
hard_negative
false
null
0
0.630487
0.630487
true
[ "metallic" ]
null
mp-974820
[ "Rb", "Tc" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 43, 43, 43, 43 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 9.458855628967285, "b": 9.458855628967285, "c": 9.458855628967285, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Tc
hard_negative
false
null
0
1.248042
1.248042
true
[ "metallic" ]
null
mp-974828
[ "Rb", "Pr" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 59, 59, 59, 59 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.320987701416016, "b": 10.320987701416016, "c": 10.320987701416016, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Pr
hard_negative
false
null
0
0.611537
0.611537
true
[ "metallic" ]
null
mp-974832
[ "Rb", "Pb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 82, 82, 82, 82 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.498257637023926, "b": 9.498257637023926, "c": 9.498257637023926, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Pb
hard_negative
false
null
0
0.115587
0.007016
true
[ "metallic" ]
null
mp-974843
[ "Rb", "Os" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 76, 76, 76, 76 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.711179733276367, "b": 8.711179733276367, "c": 8.711179733276367, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Os
hard_negative
false
null
0
1.408671
1.408671
true
[ "metallic" ]
null
mp-974850
[ "Rb", "Nd" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 60, 60, 60, 60 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.334296226501465, "b": 10.334296226501465, "c": 10.334296226501465, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Nd
hard_negative
false
null
0
0.612554
0.612554
true
[ "metallic" ]
null
mp-974883
[ "Na", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 11, 11, 11, 11 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.671636581420898, "b": 10.671636581420898, "c": 10.671636581420898, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Na
hard_negative
false
null
0
0.047303
0.047303
true
[ "metallic" ]
null
mp-974933
[ "Rb", "Mo" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 42, 42, 42, 42 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.778167724609375, "b": 9.778167724609375, "c": 9.778167724609375, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Mo
hard_negative
false
null
0
1.204717
1.204717
true
[ "metallic" ]
null
mp-974950
[ "Li", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 3, 3, 3, 3 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.299418449401855, "b": 10.299418449401855, "c": 10.299418449401855, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Li
hard_negative
true
4
0
0.143519
0.143519
true
[ "li", "metallic" ]
null
mp-974962
[ "Rb", "Ho" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 67, 67, 67, 67 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.234769821166992, "b": 10.234769821166992, "c": 10.234769821166992, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Ho
hard_negative
false
null
0
0.644584
0.644584
true
[ "metallic" ]
null
mp-974990
[ "Rb", "Hg" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 80, 80, 80, 80 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.053817749023438, "b": 10.053817749023438, "c": 10.053817749023438, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Hg
hard_negative
false
null
0
0.068624
-0.038324
true
[ "metallic" ]
null
mp-975013
[ "Rb", "Dy" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 66, 66, 66, 66 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.183823585510254, "b": 10.183823585510254, "c": 10.183823585510254, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Dy
hard_negative
false
null
0
0.644652
0.644652
true
[ "metallic" ]
null
mp-975028
[ "Rb", "Cd" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 48, 48, 48, 48 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.002012252807617, "b": 10.002012252807617, "c": 10.002012252807617, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Cd
hard_negative
false
null
0
0.071453
0.068465
true
[ "metallic" ]
null
mp-975037
[ "Rb", "Ba" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 56, 56, 56, 56 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 11.028860092163086, "b": 11.028860092163086, "c": 11.028860092163086, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Ba
hard_negative
false
null
0
0.152635
0.152635
true
[ "metallic" ]
null
mp-975050
[ "Co", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 27, 27, 27, 27 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.29906177520752, "b": 9.29906177520752, "c": 9.29906177520752, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Co
hard_negative
false
null
0
0.857265
0.857265
true
[ "metallic" ]
null
mp-975052
[ "Al", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 13, 13, 13, 13 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.550346374511719, "b": 9.550346374511719, "c": 9.550346374511719, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Al
hard_negative
false
null
0
0.353391
0.353391
true
[ "metallic" ]
null
mp-975073
[ "Nd", "Au" ]
[ 60, 60, 60, 60, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
2
[ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.001265525817871, "b": 7.001265525817871, "c": 7.001265525817871, "alpha": 90, "beta": 90, "gamma": 90 }
225
NdAu3
hard_negative
false
null
0
0.042552
-0.635701
true
[ "metallic" ]
null
mp-975198
[ "Rb", "Tl" ]
[ 37, 37, 37, 37, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 8.235994338989258, "b": 8.235994338989258, "c": 8.235994338989258, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbTl3
hard_negative
false
null
0
0.073567
-0.005345
true
[ "metallic" ]
null
mp-975219
[ "Rb", "Sr" ]
[ 37, 37, 37, 37, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 9.935013771057129, "b": 9.935013771057129, "c": 9.935013771057129, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbSr3
hard_negative
false
null
0
0.142499
0.142499
true
[ "metallic" ]
null
mp-975390
[ "Ca", "Rb" ]
[ 37, 37, 37, 37, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 9.262736320495605, "b": 9.262736320495605, "c": 9.262736320495605, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbCa3
hard_negative
false
null
0
0.217723
0.217723
true
[ "metallic" ]
null
mp-975397
[ "Rb", "Ba" ]
[ 37, 37, 37, 37, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 10.362310409545898, "b": 10.362310409545898, "c": 10.362310409545898, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbBa3
hard_negative
false
null
0
0.134585
0.134585
true
[ "metallic" ]
null
mp-975512
[ "In", "Sb" ]
[ 49, 49, 49, 49, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.589109897613525, "b": 7.589109897613525, "c": 7.589109897613525, "alpha": 90, "beta": 90, "gamma": 90 }
225
InSb3
hard_negative
false
null
0
0.14923
0.030219
true
[ "metallic" ]
null
mp-975554
[ "Sc", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 21, 21, 21, 21 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.0920939445495605, "b": 7.0920939445495605, "c": 7.0920939445495605, "alpha": 90, "beta": 90, "gamma": 90 }
225
Pu3Sc
hard_negative
false
null
0
0.181804
0.181804
true
[ "metallic" ]
null
mp-975787
[ "Pr", "W" ]
[ 59, 59, 59, 59, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.703236103057861, "b": 6.703236103057861, "c": 6.703236103057861, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrW3
hard_negative
false
null
0
0.765199
0.765199
true
[ "metallic" ]
null
mp-975814
[ "H", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 1, 1, 1, 1 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.079147815704346, "b": 6.079147815704346, "c": 6.079147815704346, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mo3H
hard_negative
false
null
0
0.845828
0.845828
true
[ "metallic" ]
null
mp-975905
[ "Mo", "I" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 53, 53, 53, 53 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.530223846435547, "b": 6.530223846435547, "c": 6.530223846435547, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mo3I
hard_negative
false
null
0
1.112572
0.871402
true
[ "halide", "metallic" ]
null
mp-975929
[ "Li", "Ca" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 20, 20, 20, 20 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.53373908996582, "b": 7.53373908996582, "c": 7.53373908996582, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Ca
hard_negative
true
12
0
0.061178
0.046672
true
[ "li", "metallic" ]
null
mp-976023
[ "Li", "Ga" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 31, 31, 31, 31 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.291539669036865, "b": 6.291539669036865, "c": 6.291539669036865, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Ga
hard_negative
true
12
0
0.021048
-0.230762
true
[ "li", "metallic" ]
null
mp-976060
[ "Li", "C" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 6, 6, 6, 6 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.279890060424805, "b": 5.279890060424805, "c": 5.279890060424805, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3C
hard_negative
true
12
0
0.476394
0.426453
true
[ "li", "metallic" ]
null
mp-976113
[ "La", "Au" ]
[ 57, 57, 57, 57, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 7.103933334350586, "b": 7.103933334350586, "c": 7.103933334350586, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaAu3
hard_negative
false
null
0
0.037132
-0.66807
true
[ "metallic" ]
null
mp-976122
[ "Ge", "Sb" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 51, 51, 51, 51 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.0314040184021, "b": 7.0314040184021, "c": 7.0314040184021, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ge3Sb
hard_negative
false
null
0
0.285639
0.285639
true
[ "metallic" ]
null
mp-976256
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 12, 12, 12, 12 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.857755661010742, "b": 6.857755661010742, "c": 6.857755661010742, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Mg
hard_negative
true
12
0
0.009996
-0.016111
true
[ "li", "metallic" ]
null
mp-976264
[ "Li", "Nd" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 60, 60, 60, 60 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.333913803100586, "b": 7.333913803100586, "c": 7.333913803100586, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Nd
hard_negative
true
12
0
0.196848
0.196848
true
[ "li", "metallic" ]
null
mp-976321
[ "Li", "Pr" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 59, 59, 59, 59 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.357235908508301, "b": 7.357235908508301, "c": 7.357235908508301, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Pr
hard_negative
true
12
0
0.189822
0.189822
true
[ "li", "metallic" ]
null
mp-976334
[ "Li", "Tc" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 43, 43, 43, 43 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.204751968383789, "b": 6.204751968383789, "c": 6.204751968383789, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Tc
hard_negative
true
12
0
0.614473
0.614473
true
[ "li", "metallic" ]
null
mp-976405
[ "Na", "Er" ]
[ 11, 11, 11, 11, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.892196178436279, "b": 7.892196178436279, "c": 7.892196178436279, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaEr3
hard_negative
false
null
0
0.320382
0.320382
true
[ "metallic" ]
null
mp-976412
[ "Li", "Zn" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 30, 30, 30, 30 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.343722343444824, "b": 6.343722343444824, "c": 6.343722343444824, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Zn
hard_negative
true
12
0
0.027654
-0.082399
true
[ "li", "metallic" ]
null
mp-976783
[ "F", "Ge" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 9, 9, 9, 9 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.391188144683838, "b": 6.391188144683838, "c": 6.391188144683838, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ge3F
hard_negative
false
null
0
0.424941
-0.385249
true
[ "halide", "metallic" ]
null
mp-976863
[ "Na", "Tm" ]
[ 11, 11, 11, 11, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.849862098693848, "b": 7.849862098693848, "c": 7.849862098693848, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaTm3
hard_negative
false
null
0
0.325849
0.325849
true
[ "metallic" ]
null
mp-976943
[ "Na", "Re" ]
[ 11, 11, 11, 11, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.250924110412598, "b": 6.250924110412598, "c": 6.250924110412598, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaRe3
hard_negative
false
null
0
0.808284
0.808284
true
[ "metallic" ]
null
mp-977062
[ "Na", "Ca" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 20, 20, 20, 20 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.470239639282227, "b": 8.470239639282227, "c": 8.470239639282227, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Ca
hard_negative
false
null
0
0.08531
0.08531
true
[ "metallic" ]
null
mp-977138
[ "Na", "Tc" ]
[ 11, 11, 11, 11, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.224187850952148, "b": 6.224187850952148, "c": 6.224187850952148, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaTc3
hard_negative
false
null
0
0.761438
0.761438
true
[ "metallic" ]
null
mp-977140
[ "Na", "Ta" ]
[ 11, 11, 11, 11, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.6877617835998535, "b": 6.6877617835998535, "c": 6.6877617835998535, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaTa3
hard_negative
false
null
0
0.801283
0.801283
true
[ "metallic" ]
null
mp-977181
[ "Na", "Mo" ]
[ 11, 11, 11, 11, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.409832000732422, "b": 6.409832000732422, "c": 6.409832000732422, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaMo3
hard_negative
false
null
0
0.930702
0.930702
true
[ "metallic" ]
null
mp-977182
[ "Na", "Nb" ]
[ 11, 11, 11, 11, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.718830108642578, "b": 6.718830108642578, "c": 6.718830108642578, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaNb3
hard_negative
false
null
0
0.740278
0.740278
true
[ "metallic" ]
null
mp-977189
[ "Na", "Bi" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 83, 83, 83, 83 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.59050989151001, "b": 7.59050989151001, "c": 7.59050989151001, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Bi
hard_negative
false
null
0
0.01568
-0.482477
true
[ "metallic" ]
null
mp-977200
[ "C", "Na" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 6, 6, 6, 6 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.665110111236572, "b": 6.665110111236572, "c": 6.665110111236572, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3C
hard_negative
false
null
0
1.064512
1.064512
true
[ "metallic" ]
null
mp-977239
[ "Li", "Th" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 90, 90, 90, 90 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.1492838859558105, "b": 7.1492838859558105, "c": 7.1492838859558105, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Th
hard_negative
true
12
0
0.4162
0.4162
true
[ "li", "metallic" ]
null
mp-977283
[ "Mg", "Re" ]
[ 12, 12, 12, 12, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.229055881500244, "b": 6.229055881500244, "c": 6.229055881500244, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgRe3
hard_negative
false
null
0
0.275382
0.275382
true
[ "metallic" ]
null
mp-977286
[ "Li", "Sm" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 62, 62, 62, 62 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.2606000900268555, "b": 7.2606000900268555, "c": 7.2606000900268555, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Sm
hard_negative
true
12
0
0.208809
0.208809
true
[ "li", "metallic" ]
null
mp-977299
[ "Li", "Pu" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 94, 94, 94, 94 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.178267955780029, "b": 7.178267955780029, "c": 7.178267955780029, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Pu
hard_negative
true
12
0
0.403243
0.403243
true
[ "li", "metallic" ]
null
mp-977325
[ "Be", "Np" ]
[ 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 4, 4, 4, 4 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.296217918395996, "b": 6.296217918395996, "c": 6.296217918395996, "alpha": 90, "beta": 90, "gamma": 90 }
225
Np3Be
hard_negative
false
null
0
0.258419
0.241182
true
[ "metallic" ]
null
mp-977360
[ "F", "Ac" ]
[ 89, 89, 89, 89, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 5.987497329711914, "b": 5.987497329711914, "c": 5.987497329711914, "alpha": 90, "beta": 90, "gamma": 90 }
225
AcF3
general_inorganic
false
null
7.4101
0.004654
-4.463333
false
[ "halide" ]
null
mp-977390
[ "Ru", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 44, 44, 44, 44 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.436573028564453, "b": 6.436573028564453, "c": 6.436573028564453, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ta3Ru
hard_negative
false
null
0
0
-0.228677
true
[ "metallic" ]
null
mp-977434
[ "Nb", "Ru" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 44, 44, 44, 44 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.463708400726318, "b": 6.463708400726318, "c": 6.463708400726318, "alpha": 90, "beta": 90, "gamma": 90 }
225
Nb3Ru
hard_negative
false
null
0
0
-0.208804
true
[ "metallic" ]
null
mp-978096
[ "Au", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 79, 79, 79, 79 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.736425876617432, "b": 6.736425876617432, "c": 6.736425876617432, "alpha": 90, "beta": 90, "gamma": 90 }
225
Pu3Au
hard_negative
false
null
0
0.724969
0.53735
true
[ "metallic" ]
null
mp-978276
[ "Mg", "Co" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 27, 27, 27, 27 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.508356094360352, "b": 6.508356094360352, "c": 6.508356094360352, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Co
hard_negative
false
null
0
0.175756
0.175756
true
[ "metallic" ]
null
mp-978285
[ "Mg", "Mn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 25, 25, 25, 25 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.804178237915039, "b": 6.804178237915039, "c": 6.804178237915039, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Mn
hard_negative
false
null
0
0.195791
0.195791
true
[ "metallic" ]
null
mp-978289
[ "Mg", "Np" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 93, 93, 93, 93 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.329331874847412, "b": 7.329331874847412, "c": 7.329331874847412, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Np
hard_negative
false
null
0
0.371677
0.371677
true
[ "metallic" ]
null
mp-978291
[ "Mg", "Pa" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 91, 91, 91, 91 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.2651262283325195, "b": 7.2651262283325195, "c": 7.2651262283325195, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Pa
hard_negative
false
null
0
0.351507
0.351507
true
[ "metallic" ]
null
mp-978497
[ "H", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 1, 1, 1, 1 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.801328182220459, "b": 5.801328182220459, "c": 5.801328182220459, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3H
hard_negative
false
null
0
0.613954
0.611386
true
[ "metallic" ]
null
mp-978501
[ "Si", "Se" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 34, 34, 34, 34 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.4117560386657715, "b": 6.4117560386657715, "c": 6.4117560386657715, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3Se
hard_negative
false
null
0
0.838279
0.643814
true
[ "metallic" ]
null
mp-978509
[ "Si", "Ru" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 44, 44, 44, 44 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.029359817504883, "b": 6.029359817504883, "c": 6.029359817504883, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3Ru
hard_negative
false
null
0
0.618045
0.19674
true
[ "metallic" ]
null
mp-978554
[ "Sm", "Re" ]
[ 62, 62, 62, 62, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.533959865570068, "b": 6.533959865570068, "c": 6.533959865570068, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmRe3
hard_negative
false
null
0
0.523963
0.438966
true
[ "metallic" ]
null
mp-978856
[ "H", "Sr" ]
[ 38, 38, 38, 38, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 5.689084053039551, "b": 5.689084053039551, "c": 5.689084053039551, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrH3
hard_negative
false
null
0
0.340568
-0.145116
true
[ "metallic" ]
null
mp-978881
[ "As", "Sn" ]
[ 50, 50, 50, 50, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.954805850982666, "b": 6.954805850982666, "c": 6.954805850982666, "alpha": 90, "beta": 90, "gamma": 90 }
225
SnAs3
hard_negative
false
null
0
0.39221
0.354682
true
[ "metallic" ]
null
mp-978882
[ "Sn", "Bi" ]
[ 50, 50, 50, 50, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.9049859046936035, "b": 7.9049859046936035, "c": 7.9049859046936035, "alpha": 90, "beta": 90, "gamma": 90 }
225
SnBi3
hard_negative
false
null
0
0.10689
0.10689
true
[ "metallic" ]
null
mp-978885
[ "Sn", "Te" ]
[ 50, 50, 50, 50, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.722437858581543, "b": 7.722437858581543, "c": 7.722437858581543, "alpha": 90, "beta": 90, "gamma": 90 }
225
SnTe3
hard_negative
false
null
0
0.113961
-0.018564
true
[ "metallic" ]
null
mp-978917
[ "B", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 5, 5, 5, 5 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.177217960357666, "b": 7.177217960357666, "c": 7.177217960357666, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sn3B
hard_negative
false
null
0
0.936695
0.936695
true
[ "metallic" ]
null
mp-979074
[ "O", "Tm" ]
[ 69, 69, 69, 69, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 5.518988132476807, "b": 5.518988132476807, "c": 5.518988132476807, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmO3
hard_negative
false
null
0
0.564599
-1.991696
true
[ "oxide", "metallic" ]
null
mp-979283
[ "V", "Cu" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 29, 29, 29, 29 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.929152011871338, "b": 5.929152011871338, "c": 5.929152011871338, "alpha": 90, "beta": 90, "gamma": 90 }
225
V3Cu
hard_negative
false
null
0
0.158531
0.158531
true
[ "metallic" ]
null
mp-979289
[ "Ta", "W" ]
[ 73, 73, 73, 73, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 6.39779806137085, "b": 6.39779806137085, "c": 6.39779806137085, "alpha": 90, "beta": 90, "gamma": 90 }
225
TaW3
hard_negative
false
null
0
0
-0.075891
true
[ "metallic" ]
null
mp-979935
[ "Rb", "Yb" ]
[ 37, 37, 37, 37, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 8.22995662689209, "b": 8.22995662689209, "c": 8.22995662689209, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbYb3
hard_negative
false
null
0
0.730829
0.730829
true
[ "metallic" ]
null
mp-979939
[ "Yb", "W" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 74, 74, 74, 74 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.3152174949646, "b": 7.3152174949646, "c": 7.3152174949646, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3W
hard_negative
false
null
0
0.44269
0.44269
true
[ "metallic" ]
null
mp-979940
[ "Zr", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 40, 40, 40, 40 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.662424564361572, "b": 7.662424564361572, "c": 7.662424564361572, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3Zr
hard_negative
false
null
0
0.148657
0.148657
true
[ "metallic" ]
null
mp-979942
[ "V", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 23, 23, 23, 23 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.431447505950928, "b": 7.431447505950928, "c": 7.431447505950928, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3V
hard_negative
false
null
0
0.122647
0.122647
true
[ "metallic" ]
null
mp-979955
[ "Mn", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 25, 25, 25, 25 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.4675374031066895, "b": 7.4675374031066895, "c": 7.4675374031066895, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3Mn
hard_negative
false
null
0
0.157996
0.098502
true
[ "metallic" ]
null
mp-980006
[ "Yb", "Os" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 76, 76, 76, 76 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.068390846252441, "b": 7.068390846252441, "c": 7.068390846252441, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3Os
hard_negative
false
null
0
0.105871
-0.070228
true
[ "metallic" ]
null
mp-980034
[ "Mg", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 12, 12, 12, 12 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.6395111083984375, "b": 7.6395111083984375, "c": 7.6395111083984375, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3Mg
hard_negative
false
null
0
0.087425
0.040962
true
[ "metallic" ]
null
mp-980049
[ "Yb", "Re" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 75, 75, 75, 75 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.1029372215271, "b": 7.1029372215271, "c": 7.1029372215271, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3Re
hard_negative
false
null
0
0.156937
0.156937
true
[ "metallic" ]
null
mp-980052
[ "In", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 49, 49, 49, 49 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.529867649078369, "b": 7.529867649078369, "c": 7.529867649078369, "alpha": 90, "beta": 90, "gamma": 90 }
225
Yb3In
hard_negative
false
null
0
0.087836
-0.177437
true
[ "metallic" ]
null
mp-980189
[ "Na", "Yb" ]
[ 11, 11, 11, 11, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.802525997161865, "b": 7.802525997161865, "c": 7.802525997161865, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaYb3
hard_negative
false
null
0
0.348906
0.348906
true
[ "metallic" ]
null
mp-980190
[ "Li", "Yb" ]
[ 3, 3, 3, 3, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.551711559295654, "b": 7.551711559295654, "c": 7.551711559295654, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiYb3
hard_negative
true
4
0
0.189438
0.189438
true
[ "li", "metallic" ]
null
mp-980905
[ "Zn", "Sn" ]
[ 30, 30, 30, 30, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.401388168334961, "b": 7.401388168334961, "c": 7.401388168334961, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnSn3
hard_negative
false
null
0
0.126608
0.126608
true
[ "metallic" ]
null
mp-981
[ "F", "Sr" ]
[ 38, 38, 38, 38, 9, 9, 9, 9, 9, 9, 9, 9 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ] ]
{ "a": 5.79857063293457, "b": 5.79857063293457, "c": 5.79857063293457, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrF2
general_inorganic
false
null
6.7674
0
-4.208813
false
[ "halide" ]
null
mp-981233
[ "Cr", "U" ]
[ 92, 92, 92, 92, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.101463794708252, "b": 6.101463794708252, "c": 6.101463794708252, "alpha": 90, "beta": 90, "gamma": 90 }
225
UCr3
hard_negative
false
null
0
0.370156
0.370156
true
[ "metallic" ]
null
mp-981251
[ "Tm", "Ta" ]
[ 69, 69, 69, 69, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.849428176879883, "b": 6.849428176879883, "c": 6.849428176879883, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmTa3
hard_negative
false
null
0
0.345938
0.345938
true
[ "metallic" ]
null
mp-981378
[ "Sr", "Yb" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 70, 70, 70, 70 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.030584335327148, "b": 9.030584335327148, "c": 9.030584335327148, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr3Yb
hard_negative
false
null
0
0.280643
0.280643
true
[ "metallic" ]
null
mp-981380
[ "Zn", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 30, 30, 30, 30 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.662251949310303, "b": 7.662251949310303, "c": 7.662251949310303, "alpha": 90, "beta": 90, "gamma": 90 }
225
Tl3Zn
hard_negative
false
null
0
0.13085
0.13085
true
[ "metallic" ]
null
mp-982246
[ "Au", "Pb" ]
[ 82, 82, 82, 82, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.963992118835449, "b": 6.963992118835449, "c": 6.963992118835449, "alpha": 90, "beta": 90, "gamma": 90 }
225
PbAu3
hard_negative
false
null
0
0.081646
0.028901
true
[ "metallic" ]
null
mp-982595
[ "Na", "Re" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 75, 75, 75, 75 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.457511901855469, "b": 7.457511901855469, "c": 7.457511901855469, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Re
hard_negative
false
null
0
1.301768
1.301768
true
[ "metallic" ]
null
mp-982663
[ "K", "Ho" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 67, 67, 67, 67 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.71356201171875, "b": 9.71356201171875, "c": 9.71356201171875, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Ho
hard_negative
false
null
0
0.58979
0.58979
true
[ "metallic" ]
null
mp-982873
[ "Na", "Tl" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 81, 81, 81, 81 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.791309833526611, "b": 7.791309833526611, "c": 7.791309833526611, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Tl
hard_negative
false
null
0
0.018011
-0.085402
true
[ "metallic" ]
null
mp-983062
[ "K", "Cd" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 48, 48, 48, 48 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.22067642211914, "b": 9.22067642211914, "c": 9.22067642211914, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Cd
hard_negative
false
null
0
0.102782
0.068274
true
[ "metallic" ]
null
mp-983359
[ "Si", "Ga" ]
[ 31, 31, 31, 31, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.322306156158447, "b": 6.322306156158447, "c": 6.322306156158447, "alpha": 90, "beta": 90, "gamma": 90 }
225
GaSi3
hard_negative
false
null
0
0.519454
0.519454
true
[ "metallic" ]
null