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-1029
[ "F", "Ba" ]
[ 56, 56, 56, 56, 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, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ] ]
{ "a": 6.225730895996094, "b": 6.225730895996094, "c": 6.225730895996094, "alpha": 90, "beta": 90, "gamma": 90 }
225
BaF2
general_inorganic
false
null
6.6029
0
-4.162402
false
[ "halide" ]
null
mp-1030
[ "Sb", "Pt" ]
[ 51, 51, 51, 51, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0.25, 0, 0.25 ], [ 0, 0.75, 0.75 ], [ 0, 0.75, 0.25 ], [ 0.25, 0, 0.75 ], [ 0.25, 0.25, 0 ], [ 0.25, 0.75, 0 ], [ 0, 0, 0.5 ], [ 0.25, 0.5, 0.75 ], [ 0, 0.25, 0.25 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.5, 0.25 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.25, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0, 0.75 ], [ 0.5, 0.75, 0.25 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0, 0.25 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0.75, 0.5 ], [ 0.5, 0, 0 ], [ 0.75, 0.5, 0.25 ], [ 0.5, 0.25, 0.75 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.5, 0.75 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.25, 0 ] ]
{ "a": 7.990001678466797, "b": 7.990001678466797, "c": 7.990001678466797, "alpha": 90, "beta": 90, "gamma": 90 }
225
SbPt7
hard_negative
false
null
0
0.009764
-0.114505
true
[ "metallic" ]
null
mp-10378
[ "Sb", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 51, 51, 51, 51 ]
16
2
[ [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.245560646057129, "b": 9.245560646057129, "c": 9.245560646057129, "alpha": 90, "beta": 90, "gamma": 90 }
225
Cs3Sb
general_inorganic
false
null
0.6126
0
-0.500302
false
null
null
mp-1038778
[ "Sn", "Bi" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 83, 83, 83, 83 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.698033809661865, "b": 7.698033809661865, "c": 7.698033809661865, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sn3Bi
hard_negative
false
null
0
0.090191
0.090191
true
[ "metallic" ]
null
mp-1038831
[ "Mg", "Bi" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 83, 83, 83, 83 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.444590091705322, "b": 7.444590091705322, "c": 7.444590091705322, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Bi
hard_negative
false
null
0
0.119261
0.007594
true
[ "metallic" ]
null
mp-1038832
[ "Mg", "Cd" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 48, 48, 48, 48 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.984642028808594, "b": 6.984642028808594, "c": 6.984642028808594, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Cd
hard_negative
false
null
0
0.055917
0.005049
true
[ "metallic" ]
null
mp-1039010
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 13, 13, 13, 13 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.751609802246094, "b": 5.751609802246094, "c": 5.751609802246094, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgAl
hard_negative
false
null
0
0.471235
0.46103
true
[ "metallic" ]
null
mp-1039032
[ "Ca", "Zn" ]
[ 20, 20, 20, 20, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.712292194366455, "b": 6.712292194366455, "c": 6.712292194366455, "alpha": 90, "beta": 90, "gamma": 90 }
225
CaZn3
hard_negative
false
null
0
0.107494
-0.15793
true
[ "metallic" ]
null
mp-1039157
[ "Mg", "Cd" ]
[ 12, 12, 12, 12, 48, 48, 48, 48 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.935815811157227, "b": 5.935815811157227, "c": 5.935815811157227, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgCd
hard_negative
false
null
0
0.278128
0.183497
true
[ "metallic" ]
null
mp-1039170
[ "Mg", "Bi" ]
[ 12, 12, 12, 12, 83, 83, 83, 83 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.117733955383301, "b": 6.117733955383301, "c": 6.117733955383301, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgBi
hard_negative
false
null
0
0.128263
-0.020625
true
[ "metallic" ]
null
mp-1039180
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.605227947235107, "b": 6.605227947235107, "c": 6.605227947235107, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgAl3
hard_negative
false
null
0
0.101779
0.09286
true
[ "metallic" ]
null
mp-1039189
[ "Mg", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 12, 12, 12, 12 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.519425868988037, "b": 7.519425868988037, "c": 7.519425868988037, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ce3Mg
hard_negative
false
null
0
0.196416
0.17822
true
[ "metallic" ]
null
mp-1039230
[ "Mg", "Ca" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 12, 12, 12, 12 ]
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": 8.319849967956543, "b": 8.319849967956543, "c": 8.319849967956543, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ca3Mg
hard_negative
false
null
0
0.063939
0.019878
true
[ "metallic" ]
null
mp-1039249
[ "Mg", "Cd" ]
[ 12, 12, 12, 12, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 7.0806498527526855, "b": 7.0806498527526855, "c": 7.0806498527526855, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgCd3
hard_negative
false
null
0
0.076067
0.028751
true
[ "metallic" ]
null
mp-1039270
[ "Mg", "Ce" ]
[ 58, 58, 58, 58, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.414966106414795, "b": 6.414966106414795, "c": 6.414966106414795, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeMg
hard_negative
false
null
0
0.661636
0.625244
true
[ "metallic" ]
null
mp-1039447
[ "Ca", "Zn" ]
[ 20, 20, 20, 20, 30, 30, 30, 30 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.177430152893066, "b": 6.177430152893066, "c": 6.177430152893066, "alpha": 90, "beta": 90, "gamma": 90 }
225
CaZn
hard_negative
false
null
0
0.18094
-0.066554
true
[ "metallic" ]
null
mp-1039454
[ "Ca", "Zn" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 30, 30, 30, 30 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.978042125701904, "b": 7.978042125701904, "c": 7.978042125701904, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ca3Zn
hard_negative
false
null
0
0.184181
0.05028
true
[ "metallic" ]
null
mp-1055
[ "Se", "Cd" ]
[ 48, 48, 48, 48, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.747916221618652, "b": 5.747916221618652, "c": 5.747916221618652, "alpha": 90, "beta": 90, "gamma": 90 }
225
CdSe
hard_negative
false
null
0
0.145825
-0.691781
true
[ "metallic" ]
null
mp-1056860
[ "B", "Na" ]
[ 11, 11, 11, 11, 5, 5, 5, 5 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.367737770080566, "b": 5.367737770080566, "c": 5.367737770080566, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaB
hard_negative
false
null
0
1.89229
1.834897
true
[ "metallic" ]
null
mp-1056955
[ "N", "Ag" ]
[ 47, 47, 47, 47, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 4.616159915924072, "b": 4.616159915924072, "c": 4.616159915924072, "alpha": 90, "beta": 90, "gamma": 90 }
225
AgN
hard_negative
false
null
0
1.419704
1.419704
true
[ "metallic" ]
null
mp-1057084
[ "N", "Cl" ]
[ 7, 7, 7, 7, 17, 17, 17, 17 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.655620098114014, "b": 4.655620098114014, "c": 4.655620098114014, "alpha": 90, "beta": 90, "gamma": 90 }
225
NCl
hard_negative
false
null
0
2.161643
2.161643
true
[ "halide", "metallic" ]
null
mp-1057286
[ "H", "Cs" ]
[ 55, 55, 55, 55, 1, 1, 1, 1 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 6.382508754730225, "b": 6.382508754730225, "c": 6.382508754730225, "alpha": 90, "beta": 90, "gamma": 90 }
225
CsH
general_inorganic
false
null
2.3475
0
-0.247598
false
null
null
mp-1057437
[ "S", "Rb" ]
[ 37, 37, 37, 37, 16, 16, 16, 16 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 6.805808067321777, "b": 6.805808067321777, "c": 6.805808067321777, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbS
hard_negative
false
null
0
0.590677
-0.568788
true
[ "sulfide", "metallic" ]
null
mp-1057758
[ "N", "Ba" ]
[ 56, 56, 56, 56, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.724987983703613, "b": 5.724987983703613, "c": 5.724987983703613, "alpha": 90, "beta": 90, "gamma": 90 }
225
BaN
hard_negative
false
null
0
0.517356
-0.12093
true
[ "metallic" ]
null
mp-1057979
[ "N", "I" ]
[ 53, 53, 53, 53, 7, 7, 7, 7 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.205408096313477, "b": 5.205408096313477, "c": 5.205408096313477, "alpha": 90, "beta": 90, "gamma": 90 }
225
IN
hard_negative
false
null
0
2.008187
1.844244
true
[ "halide", "metallic" ]
null
mp-1058019
[ "N", "Br" ]
[ 35, 35, 35, 35, 7, 7, 7, 7 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 4.884761810302734, "b": 4.884761810302734, "c": 4.884761810302734, "alpha": 90, "beta": 90, "gamma": 90 }
225
BrN
hard_negative
false
null
0
2.080652
2.080652
true
[ "halide", "metallic" ]
null
mp-1058119
[ "S", "K" ]
[ 19, 19, 19, 19, 16, 16, 16, 16 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 6.511013984680176, "b": 6.511013984680176, "c": 6.511013984680176, "alpha": 90, "beta": 90, "gamma": 90 }
225
KS
hard_negative
false
null
0
0.58672
-0.51276
true
[ "sulfide", "metallic" ]
null
mp-1058171
[ "Na", "S" ]
[ 11, 11, 11, 11, 16, 16, 16, 16 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.739980220794678, "b": 5.739980220794678, "c": 5.739980220794678, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaS
hard_negative
false
null
0
0.504906
-0.499365
true
[ "sulfide", "metallic" ]
null
mp-1058549
[ "N", "Ca" ]
[ 20, 20, 20, 20, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.015783786773682, "b": 5.015783786773682, "c": 5.015783786773682, "alpha": 90, "beta": 90, "gamma": 90 }
225
CaN
hard_negative
false
null
0
0.398168
-0.441382
true
[ "metallic" ]
null
mp-1058586
[ "N", "Sr" ]
[ 38, 38, 38, 38, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.388683795928955, "b": 5.388683795928955, "c": 5.388683795928955, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrN
hard_negative
false
null
0
0.434326
-0.234502
true
[ "metallic" ]
null
mp-1058689
[ "N", "K" ]
[ 19, 19, 19, 19, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.810525894165039, "b": 5.810525894165039, "c": 5.810525894165039, "alpha": 90, "beta": 90, "gamma": 90 }
225
KN
hard_negative
false
null
0
1.282092
1.134684
true
[ "metallic" ]
null
mp-1058944
[ "Si", "K" ]
[ 19, 19, 19, 19, 14, 14, 14, 14 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.779595851898193, "b": 6.779595851898193, "c": 6.779595851898193, "alpha": 90, "beta": 90, "gamma": 90 }
225
KSi
hard_negative
false
null
0
1.241569
1.104262
true
[ "metallic" ]
null
mp-1059264
[ "K", "Ge" ]
[ 19, 19, 19, 19, 32, 32, 32, 32 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 6.8202338218688965, "b": 6.8202338218688965, "c": 6.8202338218688965, "alpha": 90, "beta": 90, "gamma": 90 }
225
KGe
hard_negative
false
null
0
0.987248
0.785103
true
[ "metallic" ]
null
mp-1059357
[ "Na", "Se" ]
[ 11, 11, 11, 11, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.986522197723389, "b": 5.986522197723389, "c": 5.986522197723389, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaSe
hard_negative
false
null
0
0.407763
-0.592355
true
[ "metallic" ]
null
mp-1059621
[ "K", "Se" ]
[ 19, 19, 19, 19, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.745426177978516, "b": 6.745426177978516, "c": 6.745426177978516, "alpha": 90, "beta": 90, "gamma": 90 }
225
KSe
hard_negative
false
null
0
0.481985
-0.685969
true
[ "metallic" ]
null
mp-1059907
[ "B", "K" ]
[ 19, 19, 19, 19, 5, 5, 5, 5 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 6.300971984863281, "b": 6.300971984863281, "c": 6.300971984863281, "alpha": 90, "beta": 90, "gamma": 90 }
225
KB
hard_negative
false
null
0
2.100926
2.054071
true
[ "metallic" ]
null
mp-1060435
[ "H", "Ti" ]
[ 22, 22, 22, 22, 1, 1, 1, 1 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.179394245147705, "b": 4.179394245147705, "c": 4.179394245147705, "alpha": 90, "beta": 90, "gamma": 90 }
225
TiH
hard_negative
false
null
0
0.053561
-0.356655
true
[ "metallic" ]
null
mp-1060680
[ "Ge", "Rb" ]
[ 37, 37, 37, 37, 32, 32, 32, 32 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.18614387512207, "b": 7.18614387512207, "c": 7.18614387512207, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbGe
hard_negative
false
null
0
1.04428
0.852562
true
[ "metallic" ]
null
mp-1060982
[ "B", "Cs" ]
[ 55, 55, 55, 55, 5, 5, 5, 5 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.9199042320251465, "b": 6.9199042320251465, "c": 6.9199042320251465, "alpha": 90, "beta": 90, "gamma": 90 }
225
CsB
hard_negative
false
null
0
2.145653
2.145653
true
[ "metallic" ]
null
mp-1061023
[ "B", "Rb" ]
[ 37, 37, 37, 37, 5, 5, 5, 5 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.67210578918457, "b": 6.67210578918457, "c": 6.67210578918457, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbB
hard_negative
false
null
0
2.172314
2.172314
true
[ "metallic" ]
null
mp-1061530
[ "Se", "Rb" ]
[ 37, 37, 37, 37, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.072023868560791, "b": 7.072023868560791, "c": 7.072023868560791, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbSe
hard_negative
false
null
0
0.493233
-0.670997
true
[ "metallic" ]
null
mp-1061865
[ "N", "Te" ]
[ 52, 52, 52, 52, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
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 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.278922080993652, "b": 5.278922080993652, "c": 5.278922080993652, "alpha": 90, "beta": 90, "gamma": 90 }
225
TeN2
hard_negative
false
null
0
1.522048
1.522048
true
[ "metallic" ]
null
mp-10622
[ "As", "Pr" ]
[ 59, 59, 59, 59, 33, 33, 33, 33 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.0963239669799805, "b": 6.0963239669799805, "c": 6.0963239669799805, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrAs
hard_negative
false
null
0
0
-1.760069
true
[ "metallic" ]
null
mp-1062345
[ "Li", "N" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 4.844944000244141, "b": 4.844944000244141, "c": 4.844944000244141, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li2N
hard_negative
true
8
0
0.221975
-0.214413
true
[ "li", "metallic" ]
null
mp-1062620
[ "Sr", "Ir" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 77, 77, 77, 77 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.2244553565979, "b": 7.2244553565979, "c": 7.2244553565979, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr2Ir
hard_negative
false
null
0
0.066716
-0.09832
true
[ "metallic" ]
null
mp-1062676
[ "K", "Pt" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 78, 78, 78, 78 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.562926292419434, "b": 7.562926292419434, "c": 7.562926292419434, "alpha": 90, "beta": 90, "gamma": 90 }
225
K2Pt
general_inorganic
false
null
1.3146
0
-0.030913
false
null
null
mp-1062711
[ "Rb", "Pd" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 46, 46, 46, 46 ]
12
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 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": 8.24643611907959, "b": 8.24643611907959, "c": 8.24643611907959, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb2Pd
general_inorganic
false
null
0.5281
0.100386
0.100386
false
null
null
mp-1062817
[ "N", "Tc" ]
[ 43, 43, 43, 43, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
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 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 4.889098167419434, "b": 4.889098167419434, "c": 4.889098167419434, "alpha": 90, "beta": 90, "gamma": 90 }
225
TcN2
hard_negative
false
null
0
0.72814
0.611661
true
[ "metallic" ]
null
mp-1063245
[ "Sr", "Rh" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 45, 45, 45, 45 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.301910400390625, "b": 7.301910400390625, "c": 7.301910400390625, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr2Rh
hard_negative
false
null
0
0.0968
-0.083596
true
[ "metallic" ]
null
mp-1063314
[ "Ca", "Rh" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 45, 45, 45, 45 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.890792369842529, "b": 6.890792369842529, "c": 6.890792369842529, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ca2Rh
hard_negative
false
null
0
0.062296
-0.223733
true
[ "metallic" ]
null
mp-10635
[ "Sn", "Sb" ]
[ 50, 50, 50, 50, 51, 51, 51, 51 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.13862419128418, "b": 6.13862419128418, "c": 6.13862419128418, "alpha": 90, "beta": 90, "gamma": 90 }
225
SnSb
hard_negative
false
null
0
0.037634
0.037634
true
[ "metallic" ]
null
mp-1065
[ "Sb", "La" ]
[ 57, 57, 57, 57, 51, 51, 51, 51 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.562378406524658, "b": 6.562378406524658, "c": 6.562378406524658, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaSb
hard_negative
false
null
0
0
-1.530236
true
[ "metallic" ]
null
mp-1066388
[ "K", "Re" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 75, 75, 75, 75 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.833233833312988, "b": 8.833233833312988, "c": 8.833233833312988, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Re
hard_negative
false
null
0
1.502783
1.502783
true
[ "metallic" ]
null
mp-10688
[ "O", "Ce" ]
[ 58, 58, 58, 58, 8, 8, 8, 8 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 4.966282844543457, "b": 4.966282844543457, "c": 4.966282844543457, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeO
hard_negative
false
null
0
0
-3.232231
true
[ "oxide", "metallic" ]
null
mp-10709
[ "C", "Re" ]
[ 75, 75, 75, 75, 6, 6, 6, 6 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 4.362555980682373, "b": 4.362555980682373, "c": 4.362555980682373, "alpha": 90, "beta": 90, "gamma": 90 }
225
ReC
hard_negative
false
null
0
0.96832
0.928312
true
[ "metallic" ]
null
mp-1072204
[ "N", "Th" ]
[ 90, 90, 90, 90, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
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 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.687188148498535, "b": 5.687188148498535, "c": 5.687188148498535, "alpha": 90, "beta": 90, "gamma": 90 }
225
ThN2
hard_negative
false
null
0
0.628866
-0.836852
true
[ "metallic" ]
null
mp-10728
[ "O", "Pd" ]
[ 46, 46, 46, 46, 8, 8, 8, 8 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.54683780670166, "b": 4.54683780670166, "c": 4.54683780670166, "alpha": 90, "beta": 90, "gamma": 90 }
225
PdO
hard_negative
false
null
0
0.449285
-0.340541
true
[ "oxide", "metallic" ]
null
mp-10759
[ "Ge", "Se" ]
[ 32, 32, 32, 32, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.616907119750977, "b": 5.616907119750977, "c": 5.616907119750977, "alpha": 90, "beta": 90, "gamma": 90 }
225
GeSe
hard_negative
false
null
0.0153
0.061163
-0.390541
false
null
null
mp-10764
[ "S", "Hg" ]
[ 80, 80, 80, 80, 16, 16, 16, 16 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.5815300941467285, "b": 5.5815300941467285, "c": 5.5815300941467285, "alpha": 90, "beta": 90, "gamma": 90 }
225
HgS
hard_negative
false
null
0
0.17634
-0.1992
true
[ "sulfide", "metallic" ]
null
mp-1076925
[ "Ba", "Np" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 93, 93, 93, 93 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.632111549377441, "b": 9.632111549377441, "c": 9.632111549377441, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ba3Np
hard_negative
false
null
0
0.679834
0.679834
true
[ "metallic" ]
null
mp-1077177
[ "Mg", "Ni" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 28, 28, 28, 28 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.135598182678223, "b": 6.135598182678223, "c": 6.135598182678223, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg2Ni
hard_negative
false
null
0
0.217696
0.064662
true
[ "metallic" ]
null
mp-1078138
[ "Mg", "V" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 23, 23, 23, 23 ]
28
2
[ [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0, 0.75, 0.75 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0, 0.25, 0.25 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.665519714355469, "b": 8.665519714355469, "c": 8.665519714355469, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg6V
hard_negative
false
null
0
0.270922
0.270922
true
[ "metallic" ]
null
mp-1078548
[ "Mg", "Ti" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 22, 22, 22, 22 ]
32
2
[ [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.5, 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": 8.879137992858887, "b": 8.879137992858887, "c": 8.879137992858887, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg7Ti
hard_negative
false
null
0
0.111549
0.111549
true
[ "metallic" ]
null
mp-1078988
[ "Mg", "V" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 23, 23, 23, 23 ]
32
2
[ [ 0.5, 0, 0 ], [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.723416328430176, "b": 8.723416328430176, "c": 8.723416328430176, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg7V
hard_negative
false
null
0
0.204879
0.204879
true
[ "metallic" ]
null
mp-1079116
[ "Mg", "Sc" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 21, 21, 21, 21 ]
32
2
[ [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0, 0.25, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.75, 0, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0, 0.75, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0.5, 0.25, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.25, 0, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0.5, 0.75, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.25, 0.5, 0.75 ], [ 0, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.015340805053711, "b": 9.015340805053711, "c": 9.015340805053711, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg7Sc
hard_negative
false
null
0
0.050348
0.042097
true
[ "metallic" ]
null
mp-1079163
[ "Mg", "Nb" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 41, 41, 41, 41 ]
32
2
[ [ 0.5, 0, 0 ], [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.5, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.782697677612305, "b": 8.782697677612305, "c": 8.782697677612305, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg7Nb
hard_negative
false
null
0
0.139066
0.139066
true
[ "metallic" ]
null
mp-1079382
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
32
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0, 0.25 ], [ 0.5, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.5, 0.25, 0.75 ] ]
{ "a": 9.28745174407959, "b": 9.28745174407959, "c": 9.28745174407959, "alpha": 90, "beta": 90, "gamma": 90 }
225
YMg7
hard_negative
false
null
0
0.081588
0.052839
true
[ "metallic" ]
null
mp-1079855
[ "Li", "Pd" ]
[ 3, 3, 3, 3, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
32
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.25, 0, 0.25 ], [ 0, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.25, 0.5, 0.75 ], [ 0, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.75, 0, 0.75 ], [ 0.5, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.5, 0.25 ], [ 0.5, 0.25, 0.75 ] ]
{ "a": 7.771439075469971, "b": 7.771439075469971, "c": 7.771439075469971, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiPd7
hard_negative
true
4
0
0
-0.160444
true
[ "li", "metallic" ]
null
mp-1080251
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.880171298980713, "b": 6.880171298980713, "c": 6.880171298980713, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeSe2
general_inorganic
false
null
0.7832
0.033579
-1.90555
false
null
null
mp-1084
[ "B", "Zr" ]
[ 40, 40, 40, 40, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
52
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.83036208152771, 0.5, 0.83036208152771 ], [ 0.66963791847229, 0, 0.16963790357112885 ], [ 0, 0.66963791847229, 0.16963790357112885 ], [ 0, 0.33036208152770996, 0.16963790357112885 ], [ 0.66963791847229, 0, 0.83036208152771 ], [ 0.83036208152771, 0.5, 0.16963790357112885 ], [ 0.66963791847229, 0.16963790357112885, 0 ], [ 0.66963791847229, 0.83036208152771, 0 ], [ 0, 0.66963791847229, 0.83036208152771 ], [ 0.83036208152771, 0.33036208152770996, 0 ], [ 0.83036208152771, 0.66963791847229, 0 ], [ 0, 0.33036208152770996, 0.83036208152771 ], [ 0.83036208152771, 0, 0.33036208152770996 ], [ 0.66963791847229, 0.5, 0.66963791847229 ], [ 0, 0.16963790357112885, 0.66963791847229 ], [ 0, 0.83036208152771, 0.66963791847229 ], [ 0.66963791847229, 0.5, 0.33036208152770996 ], [ 0.83036208152771, 0, 0.66963791847229 ], [ 0.66963791847229, 0.66963791847229, 0.5 ], [ 0.66963791847229, 0.33036208152770996, 0.5 ], [ 0, 0.16963790357112885, 0.33036208152770996 ], [ 0.83036208152771, 0.83036208152771, 0.5 ], [ 0.83036208152771, 0.16963790357112885, 0.5 ], [ 0, 0.83036208152771, 0.33036208152770996 ], [ 0.33036208152770996, 0.5, 0.33036208152770996 ], [ 0.16963790357112885, 0, 0.66963791847229 ], [ 0.5, 0.66963791847229, 0.66963791847229 ], [ 0.5, 0.33036208152770996, 0.66963791847229 ], [ 0.16963790357112885, 0, 0.33036208152770996 ], [ 0.33036208152770996, 0.5, 0.66963791847229 ], [ 0.16963790357112885, 0.16963790357112885, 0.5 ], [ 0.16963790357112885, 0.83036208152771, 0.5 ], [ 0.5, 0.66963791847229, 0.33036208152770996 ], [ 0.33036208152770996, 0.33036208152770996, 0.5 ], [ 0.33036208152770996, 0.66963791847229, 0.5 ], [ 0.5, 0.33036208152770996, 0.33036208152770996 ], [ 0.33036208152770996, 0, 0.83036208152771 ], [ 0.16963790357112885, 0.5, 0.16963790357112885 ], [ 0.5, 0.16963790357112885, 0.16963790357112885 ], [ 0.5, 0.83036208152771, 0.16963790357112885 ], [ 0.16963790357112885, 0.5, 0.83036208152771 ], [ 0.33036208152770996, 0, 0.16963790357112885 ], [ 0.16963790357112885, 0.66963791847229, 0 ], [ 0.16963790357112885, 0.33036208152770996, 0 ], [ 0.5, 0.16963790357112885, 0.83036208152771 ], [ 0.33036208152770996, 0.83036208152771, 0 ], [ 0.33036208152770996, 0.16963790357112885, 0 ], [ 0.5, 0.83036208152771, 0.83036208152771 ] ]
{ "a": 7.3945136070251465, "b": 7.3945136070251465, "c": 7.3945136070251465, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZrB12
hard_negative
false
null
0
0.020635
-0.225529
true
[ "metallic" ]
null
mp-1086
[ "C", "Ta" ]
[ 73, 73, 73, 73, 6, 6, 6, 6 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 4.467795372009277, "b": 4.467795372009277, "c": 4.467795372009277, "alpha": 90, "beta": 90, "gamma": 90 }
225
TaC
hard_negative
false
null
0
0
-0.659461
true
[ "metallic" ]
null
mp-1087
[ "S", "Sr" ]
[ 38, 38, 38, 38, 16, 16, 16, 16 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 6.048033714294434, "b": 6.048033714294434, "c": 6.048033714294434, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrS
general_inorganic
false
null
2.497
0
-2.42499
false
[ "sulfide" ]
null
mp-1093
[ "Ge", "Th" ]
[ 90, 90, 90, 90, 32, 32, 32, 32 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.092204570770264, "b": 6.092204570770264, "c": 6.092204570770264, "alpha": 90, "beta": 90, "gamma": 90 }
225
ThGe
hard_negative
false
null
0
0
-0.914436
true
[ "metallic" ]
null
mp-1094180
[ "Mg", "Hf" ]
[ 72, 72, 72, 72, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.724575996398926, "b": 5.724575996398926, "c": 5.724575996398926, "alpha": 90, "beta": 90, "gamma": 90 }
225
HfMg
hard_negative
false
null
0
0.984768
0.984768
true
[ "metallic" ]
null
mp-1094184
[ "Mg", "Hf" ]
[ 72, 72, 72, 72, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 7.042084217071533, "b": 7.042084217071533, "c": 7.042084217071533, "alpha": 90, "beta": 90, "gamma": 90 }
225
HfMg3
hard_negative
false
null
0
0.220924
0.220924
true
[ "metallic" ]
null
mp-1094188
[ "Mg", "Sb" ]
[ 12, 12, 12, 12, 51, 51, 51, 51 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.951752185821533, "b": 5.951752185821533, "c": 5.951752185821533, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgSb
hard_negative
false
null
0
0.141481
-0.215295
true
[ "metallic" ]
null
mp-1094224
[ "Zr", "Sn" ]
[ 40, 40, 40, 40, 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 ], [ 0.5, 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 ] ]
{ "a": 7.420114040374756, "b": 7.420114040374756, "c": 7.420114040374756, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZrSn3
hard_negative
false
null
0
0.44406
0.115889
true
[ "metallic" ]
null
mp-1094230
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 7.491415977478027, "b": 7.491415977478027, "c": 7.491415977478027, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgSn3
hard_negative
false
null
0
0.090697
0.028035
true
[ "metallic" ]
null
mp-1094232
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 50, 50, 50, 50 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.993594169616699, "b": 5.993594169616699, "c": 5.993594169616699, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgSn
hard_negative
false
null
0
0.235359
0.110035
true
[ "metallic" ]
null
mp-1094244
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 50, 50, 50, 50 ]
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": 7.207635879516602, "b": 7.207635879516602, "c": 7.207635879516602, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Sn
hard_negative
false
null
0
0.090789
-0.034535
true
[ "metallic" ]
null
mp-1094256
[ "Y", "Sn" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 50, 50, 50, 50 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.692118167877197, "b": 7.692118167877197, "c": 7.692118167877197, "alpha": 90, "beta": 90, "gamma": 90 }
225
Y3Sn
hard_negative
false
null
0
0.292407
-0.203205
true
[ "metallic" ]
null
mp-1094257
[ "Y", "Sn" ]
[ 39, 39, 39, 39, 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 ], [ 0.5, 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 ] ]
{ "a": 7.641575813293457, "b": 7.641575813293457, "c": 7.641575813293457, "alpha": 90, "beta": 90, "gamma": 90 }
225
YSn3
hard_negative
false
null
0
0.281967
-0.164952
true
[ "metallic" ]
null
mp-1094258
[ "Mg", "Hf" ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 12, 12, 12, 12 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.033329963684082, "b": 7.033329963684082, "c": 7.033329963684082, "alpha": 90, "beta": 90, "gamma": 90 }
225
Hf3Mg
hard_negative
false
null
0
0.24475
0.24475
true
[ "metallic" ]
null
mp-1094270
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 12, 12, 12, 12 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.89185619354248, "b": 8.89185619354248, "c": 8.89185619354248, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr3Mg
hard_negative
false
null
0
0.107339
0.073528
true
[ "metallic" ]
null
mp-1094298
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 12, 12, 12, 12 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.999028205871582, "b": 6.999028205871582, "c": 6.999028205871582, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrMg
hard_negative
false
null
0
0.291795
0.224174
true
[ "metallic" ]
null
mp-1094328
[ "Mg", "Ti" ]
[ 12, 12, 12, 12, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.659791946411133, "b": 6.659791946411133, "c": 6.659791946411133, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgTi3
hard_negative
false
null
0
0.228289
0.228289
true
[ "metallic" ]
null
mp-1094358
[ "Mg", "Ti" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 22, 22, 22, 22 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.909564018249512, "b": 6.909564018249512, "c": 6.909564018249512, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Ti
hard_negative
false
null
0
0.232927
0.232927
true
[ "metallic" ]
null
mp-1094402
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 12, 12, 12, 12 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.2342119216918945, "b": 6.2342119216918945, "c": 6.2342119216918945, "alpha": 90, "beta": 90, "gamma": 90 }
225
YMg
hard_negative
false
null
0
0.455925
0.381547
true
[ "metallic" ]
null
mp-1094443
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 12, 12, 12, 12 ]
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": 7.837098121643066, "b": 7.837098121643066, "c": 7.837098121643066, "alpha": 90, "beta": 90, "gamma": 90 }
225
Y3Mg
hard_negative
false
null
0
0.138918
0.10173
true
[ "metallic" ]
null
mp-1094464
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 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": 6.867422103881836, "b": 6.867422103881836, "c": 6.867422103881836, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Zn
hard_negative
false
null
0
0.08568
0.032553
true
[ "metallic" ]
null
mp-1094467
[ "Mg", "Zr" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 40, 40, 40, 40 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.051159858703613, "b": 7.051159858703613, "c": 7.051159858703613, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Zr
hard_negative
false
null
0
0.130786
0.130786
true
[ "metallic" ]
null
mp-1094471
[ "Mg", "Zr" ]
[ 12, 12, 12, 12, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 7.094326019287109, "b": 7.094326019287109, "c": 7.094326019287109, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgZr3
hard_negative
false
null
0
0.128737
0.128737
true
[ "metallic" ]
null
mp-1094520
[ "Mg", "Sb" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 51, 51, 51, 51 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.301633834838867, "b": 7.301633834838867, "c": 7.301633834838867, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Sb
hard_negative
false
null
0
0.203659
-0.063923
true
[ "metallic" ]
null
mp-1094603
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.967370510101318, "b": 6.967370510101318, "c": 6.967370510101318, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiMg3
hard_negative
true
4
0
0.022573
-0.01924
true
[ "li", "metallic" ]
null
mp-1094614
[ "Mg", "Ga" ]
[ 12, 12, 12, 12, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.822266101837158, "b": 6.822266101837158, "c": 6.822266101837158, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgGa3
hard_negative
false
null
0
0.080622
-0.020594
true
[ "metallic" ]
null
mp-1094633
[ "Mg", "Ga" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 31, 31, 31, 31 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.9803619384765625, "b": 6.9803619384765625, "c": 6.9803619384765625, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Ga
hard_negative
false
null
0
0.086378
-0.007413
true
[ "metallic" ]
null
mp-1094636
[ "Mg", "Ga" ]
[ 12, 12, 12, 12, 31, 31, 31, 31 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.651169776916504, "b": 5.651169776916504, "c": 5.651169776916504, "alpha": 90, "beta": 90, "gamma": 90 }
225
MgGa
hard_negative
false
null
0
0.286582
0.153359
true
[ "metallic" ]
null
mp-1094666
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13 ]
16
2
[ [ 0, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 6.930607795715332, "b": 6.930607795715332, "c": 6.930607795715332, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg3Al
hard_negative
false
null
0
0.076585
0.070947
true
[ "metallic" ]
null
mp-1094734
[ "Mg", "Ca" ]
[ 20, 20, 20, 20, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 7.443209648132324, "b": 7.443209648132324, "c": 7.443209648132324, "alpha": 90, "beta": 90, "gamma": 90 }
225
CaMg3
hard_negative
false
null
0
0.041771
-0.046353
true
[ "metallic" ]
null
mp-1096
[ "S", "Ce" ]
[ 58, 58, 58, 58, 16, 16, 16, 16 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.683219909667969, "b": 5.683219909667969, "c": 5.683219909667969, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeS
hard_negative
false
null
0
0
-2.241768
true
[ "sulfide", "metallic" ]
null