Datasets:
AethronPhantom
/
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-24153
[ "H", "La" ]
[ 57, 57, 57, 57, 1, 1, 1, 1, 1, 1, 1, 1 ]
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, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], ...
{ "a": 5.656343460083008, "b": 5.656343460083008, "c": 5.656343460083008, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaH2
hard_negative
false
null
0
0
-0.746131
true
[ "metallic" ]
null
mp-24154
[ "H", "Nb" ]
[ 41, 41, 41, 41, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
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 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], ...
{ "a": 4.569116592407227, "b": 4.569116592407227, "c": 4.569116592407227, "alpha": 90, "beta": 90, "gamma": 90 }
225
NbH2
hard_negative
false
null
0
0
-0.244441
true
[ "metallic" ]
null
mp-24155
[ "H", "Zr" ]
[ 40, 40, 40, 40, 1, 1, 1, 1, 1, 1, 1, 1 ]
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 ], ...
{ "a": 4.818449974060059, "b": 4.818449974060059, "c": 4.818449974060059, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZrH2
hard_negative
false
null
0
0.006796
-0.630069
true
[ "metallic" ]
null
mp-24161
[ "H", "Ti" ]
[ 22, 22, 22, 22, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
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 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], ...
{ "a": 4.409104347229004, "b": 4.409104347229004, "c": 4.409104347229004, "alpha": 90, "beta": 90, "gamma": 90 }
225
TiH2
hard_negative
false
null
0
0.004339
-0.529519
true
[ "metallic" ]
null
mp-24192
[ "H", "Er" ]
[ 68, 68, 68, 68, 1, 1, 1, 1, 1, 1, 1, 1 ]
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 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], ...
{ "a": 5.096259117126465, "b": 5.096259117126465, "c": 5.096259117126465, "alpha": 90, "beta": 90, "gamma": 90 }
225
ErH2
hard_negative
false
null
0
0
-0.796942
true
[ "metallic" ]
null
mp-24201
[ "H", "S" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 16, 16, 16, 16 ]
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, ...
{ "a": 4.590618133544922, "b": 4.590618133544922, "c": 4.590618133544922, "alpha": 90, "beta": 90, "gamma": 90 }
225
H2S
hard_negative
false
null
0
0.974808
0.804053
true
[ "sulfide", "metallic" ]
null
mp-24208
[ "H", "Cr" ]
[ 24, 24, 24, 24, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
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 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], ...
{ "a": 4.352499485015869, "b": 4.352499485015869, "c": 4.352499485015869, "alpha": 90, "beta": 90, "gamma": 90 }
225
CrH2
hard_negative
false
null
0
0.00228
0.00228
true
[ "metallic" ]
null
mp-2423
[ "S", "U" ]
[ 92, 92, 92, 92, 16, 16, 16, 16 ]
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": 5.611815452575684, "b": 5.611815452575684, "c": 5.611815452575684, "alpha": 90, "beta": 90, "gamma": 90 }
225
US
hard_negative
false
null
0
0
-1.676318
true
[ "sulfide", "metallic" ]
null
mp-24237
[ "H", "Sc" ]
[ 21, 21, 21, 21, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], ...
{ "a": 4.768174171447754, "b": 4.768174171447754, "c": 4.768174171447754, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScH2
hard_negative
false
null
0
0
-0.738094
true
[ "metallic" ]
null
mp-24285
[ "H", "Np" ]
[ 93, 93, 93, 93, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
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 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], ...
{ "a": 5.22493314743042, "b": 5.22493314743042, "c": 5.22493314743042, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpH2
hard_negative
false
null
0
0
-0.523193
true
[ "metallic" ]
null
mp-24287
[ "H", "Cr" ]
[ 24, 24, 24, 24, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 3.7548108100891113, "b": 3.7548108100891113, "c": 3.7548108100891113, "alpha": 90, "beta": 90, "gamma": 90 }
225
CrH
hard_negative
false
null
0
0.185414
0.185414
true
[ "metallic" ]
null
mp-24288
[ "H", "Lu" ]
[ 71, 71, 71, 71, 1, 1, 1, 1, 1, 1, 1, 1 ]
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 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], ...
{ "a": 4.989194393157959, "b": 4.989194393157959, "c": 4.989194393157959, "alpha": 90, "beta": 90, "gamma": 90 }
225
LuH2
hard_negative
false
null
0
0
-0.785675
true
[ "metallic" ]
null
mp-24289
[ "H", "Pd" ]
[ 1, 1, 1, 1, 46, 46, 46, 46 ]
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": 4.108153820037842, "b": 4.108153820037842, "c": 4.108153820037842, "alpha": 90, "beta": 90, "gamma": 90 }
225
HPd
hard_negative
false
null
0
0.033072
-0.056277
true
[ "metallic" ]
null
mp-24420
[ "H", "Se" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 34, 34, 34, 34 ]
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, ...
{ "a": 4.902884006500244, "b": 4.902884006500244, "c": 4.902884006500244, "alpha": 90, "beta": 90, "gamma": 90 }
225
H2Se
hard_negative
false
null
0
0.64525
0.64525
true
[ "metallic" ]
null
mp-2458
[ "O", "Tb" ]
[ 65, 65, 65, 65, 8, 8, 8, 8, 8, 8, 8, 8 ]
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 ], ...
{ "a": 5.471950054168701, "b": 5.471950054168701, "c": 5.471950054168701, "alpha": 90, "beta": 90, "gamma": 90 }
225
TbO2
hard_negative
false
null
0
0.131357
-3.187127
true
[ "oxide", "metallic" ]
null
mp-24650
[ "H", "Y" ]
[ 39, 39, 39, 39, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], ...
{ "a": 5.1973724365234375, "b": 5.1973724365234375, "c": 5.1973724365234375, "alpha": 90, "beta": 90, "gamma": 90 }
225
YH2
hard_negative
false
null
0
0
-0.79963
true
[ "metallic" ]
null
mp-24658
[ "H", "Sm" ]
[ 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
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, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], ...
{ "a": 5.376956462860107, "b": 5.376956462860107, "c": 5.376956462860107, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmH2
hard_negative
false
null
0
0
-0.762355
true
[ "metallic" ]
null
mp-2470
[ "S", "Dy" ]
[ 66, 66, 66, 66, 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": 5.503323078155518, "b": 5.503323078155518, "c": 5.503323078155518, "alpha": 90, "beta": 90, "gamma": 90 }
225
DyS
hard_negative
false
null
0
0
-2.247903
true
[ "sulfide", "metallic" ]
null
mp-24719
[ "H", "Ni" ]
[ 28, 28, 28, 28, 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": 3.677342414855957, "b": 3.677342414855957, "c": 3.677342414855957, "alpha": 90, "beta": 90, "gamma": 90 }
225
NiH
hard_negative
false
null
0
0
-0.011127
true
[ "metallic" ]
null
mp-2472
[ "O", "Sr" ]
[ 38, 38, 38, 38, 8, 8, 8, 8 ]
8
2
[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.167569160461426, "b": 5.167569160461426, "c": 5.167569160461426, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrO
general_inorganic
false
null
3.2748
0
-3.075624
false
[ "oxide" ]
null
mp-24720
[ "H", "Pu" ]
[ 94, 94, 94, 94, 1, 1, 1, 1, 1, 1, 1, 1 ]
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 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], ...
{ "a": 5.360097885131836, "b": 5.360097885131836, "c": 5.360097885131836, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuH2
hard_negative
false
null
0
0
-0.605826
true
[ "metallic" ]
null
mp-24721
[ "H", "Rb" ]
[ 37, 37, 37, 37, 1, 1, 1, 1 ]
8
2
[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.008162498474121, "b": 6.008162498474121, "c": 6.008162498474121, "alpha": 90, "beta": 90, "gamma": 90 }
225
RbH
general_inorganic
false
null
2.9163
0
-0.23547
false
null
null
mp-24722
[ "H", "Rh" ]
[ 1, 1, 1, 1, 45, 45, 45, 45 ]
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": 4.024957656860352, "b": 4.024957656860352, "c": 4.024957656860352, "alpha": 90, "beta": 90, "gamma": 90 }
225
HRh
hard_negative
false
null
0
0.050811
0.050811
true
[ "metallic" ]
null
mp-24723
[ "H", "Ta" ]
[ 73, 73, 73, 73, 1, 1, 1, 1, 1, 1, 1, 1 ]
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 ], ...
{ "a": 4.5159735679626465, "b": 4.5159735679626465, "c": 4.5159735679626465, "alpha": 90, "beta": 90, "gamma": 90 }
225
TaH2
hard_negative
false
null
0
0
-0.099818
true
[ "metallic" ]
null
mp-24724
[ "H", "Tb" ]
[ 65, 65, 65, 65, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
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 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], ...
{ "a": 5.220505714416504, "b": 5.220505714416504, "c": 5.220505714416504, "alpha": 90, "beta": 90, "gamma": 90 }
225
TbH2
hard_negative
false
null
0
0
-0.800304
true
[ "metallic" ]
null
mp-24727
[ "H", "Tm" ]
[ 69, 69, 69, 69, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], ...
{ "a": 5.058498859405518, "b": 5.058498859405518, "c": 5.058498859405518, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmH2
hard_negative
false
null
0
0
-0.799991
true
[ "metallic" ]
null
mp-24728
[ "H", "V" ]
[ 23, 23, 23, 23, 1, 1, 1, 1, 1, 1, 1, 1 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], ...
{ "a": 4.195157527923584, "b": 4.195157527923584, "c": 4.195157527923584, "alpha": 90, "beta": 90, "gamma": 90 }
225
VH2
hard_negative
false
null
0
0
-0.226862
true
[ "metallic" ]
null
mp-2489
[ "C", "U" ]
[ 92, 92, 92, 92, 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": 4.93636417388916, "b": 4.93636417388916, "c": 4.93636417388916, "alpha": 90, "beta": 90, "gamma": 90 }
225
UC
hard_negative
false
null
0
0
-0.255454
true
[ "metallic" ]
null
mp-2491
[ "Se", "Er" ]
[ 68, 68, 68, 68, 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": 5.674847602844238, "b": 5.674847602844238, "c": 5.674847602844238, "alpha": 90, "beta": 90, "gamma": 90 }
225
ErSe
hard_negative
false
null
0
0
-1.925282
true
[ "metallic" ]
null
mp-2493
[ "N", "Ce" ]
[ 58, 58, 58, 58, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.088601112365723, "b": 5.088601112365723, "c": 5.088601112365723, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeN
hard_negative
false
null
0
0
-1.746166
true
[ "metallic" ]
null
mp-2495
[ "S", "Pr" ]
[ 59, 59, 59, 59, 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": 5.807176113128662, "b": 5.807176113128662, "c": 5.807176113128662, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrS
hard_negative
false
null
0
0
-2.283499
true
[ "sulfide", "metallic" ]
null
mp-251
[ "N", "Ta" ]
[ 73, 73, 73, 73, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 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": 4.4226460456848145, "b": 4.4226460456848145, "c": 4.4226460456848145, "alpha": 90, "beta": 90, "gamma": 90 }
225
TaN
hard_negative
false
null
0
0.32895
-1.029756
true
[ "metallic" ]
null
mp-2520
[ "Sb", "Tm" ]
[ 69, 69, 69, 69, 51, 51, 51, 51 ]
8
2
[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.119382858276367, "b": 6.119382858276367, "c": 6.119382858276367, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmSb
hard_negative
false
null
0
0
-1.292322
true
[ "metallic" ]
null
mp-2530518
[ "Pd", "Te" ]
[ 52, 52, 52, 52, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ ...
{ "a": 6.512899875640869, "b": 6.512899875640869, "c": 6.512899875640869, "alpha": 90, "beta": 90, "gamma": 90 }
225
TePd3
hard_negative
false
null
0
0.058986
-0.212625
true
[ "metallic" ]
null
mp-2532
[ "Te", "Pr" ]
[ 59, 59, 59, 59, 52, 52, 52, 52 ]
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": 6.414151191711426, "b": 6.414151191711426, "c": 6.414151191711426, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrTe
hard_negative
false
null
0
0
-1.673009
true
[ "metallic" ]
null
mp-2546
[ "C", "Np" ]
[ 93, 93, 93, 93, 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": 4.956662178039551, "b": 4.956662178039551, "c": 4.956662178039551, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpC
hard_negative
false
null
0
0.171594
0.171594
true
[ "metallic" ]
null
mp-2548
[ "As", "Pu" ]
[ 94, 94, 94, 94, 33, 33, 33, 33 ]
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": 5.879689693450928, "b": 5.879689693450928, "c": 5.879689693450928, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuAs
hard_negative
false
null
0
0
-1.461516
true
[ "metallic" ]
null
mp-2559
[ "S", "Se" ]
[ 34, 34, 34, 34, 16, 16, 16, 16 ]
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": 5.419462203979492, "b": 5.419462203979492, "c": 5.419462203979492, "alpha": 90, "beta": 90, "gamma": 90 }
225
SeS
hard_negative
false
null
0
0.384928
0.384928
true
[ "sulfide", "metallic" ]
null
mp-256
[ "N", "La" ]
[ 57, 57, 57, 57, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.300601005554199, "b": 5.300601005554199, "c": 5.300601005554199, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaN
hard_negative
false
null
0
0
-1.57539
true
[ "metallic" ]
null
mp-2563
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 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": 6.041899681091309, "b": 6.041899681091309, "c": 6.041899681091309, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeSe
hard_negative
false
null
0
0
-2.048878
true
[ "metallic" ]
null
mp-2566
[ "Sb", "Pu" ]
[ 94, 94, 94, 94, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 6.298267364501953, "b": 6.298267364501953, "c": 6.298267364501953, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuSb
hard_negative
false
null
0
0.004904
-0.497418
true
[ "metallic" ]
null
mp-2596
[ "N", "Np" ]
[ 93, 93, 93, 93, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 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": 4.953399181365967, "b": 4.953399181365967, "c": 4.953399181365967, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpN
hard_negative
false
null
0
0
-1.628558
true
[ "metallic" ]
null
mp-2597
[ "In", "Te" ]
[ 49, 49, 49, 49, 52, 52, 52, 52 ]
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": 6.239655494689941, "b": 6.239655494689941, "c": 6.239655494689941, "alpha": 90, "beta": 90, "gamma": 90 }
225
InTe
hard_negative
false
null
0
0.035727
-0.387594
true
[ "metallic" ]
null
mp-2599
[ "N", "Nd" ]
[ 60, 60, 60, 60, 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": 5.1567463874816895, "b": 5.1567463874816895, "c": 5.1567463874816895, "alpha": 90, "beta": 90, "gamma": 90 }
225
NdN
hard_negative
false
null
0
0
-1.6327
true
[ "metallic" ]
null
mp-2602
[ "As", "Nd" ]
[ 60, 60, 60, 60, 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": 6.04471492767334, "b": 6.04471492767334, "c": 6.04471492767334, "alpha": 90, "beta": 90, "gamma": 90 }
225
NdAs
hard_negative
false
null
0
0
-1.781175
true
[ "metallic" ]
null
mp-2605
[ "O", "Ca" ]
[ 20, 20, 20, 20, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 4.8071112632751465, "b": 4.8071112632751465, "c": 4.8071112632751465, "alpha": 90, "beta": 90, "gamma": 90 }
225
CaO
general_inorganic
false
null
3.6301
0
-3.306019
false
[ "oxide" ]
null
mp-2612
[ "Ge", "Te" ]
[ 32, 32, 32, 32, 52, 52, 52, 52 ]
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": 6.008575916290283, "b": 6.008575916290283, "c": 6.008575916290283, "alpha": 90, "beta": 90, "gamma": 90 }
225
GeTe
general_inorganic
false
null
0.4068
0.020309
-0.015159
false
null
null
mp-2616
[ "O", "Np" ]
[ 93, 93, 93, 93, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], ...
{ "a": 5.4229536056518555, "b": 5.4229536056518555, "c": 5.4229536056518555, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpO2
hard_negative
false
null
0
0
-3.601204
true
[ "oxide", "metallic" ]
null
mp-2627
[ "As", "Dy" ]
[ 66, 66, 66, 66, 33, 33, 33, 33 ]
8
2
[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.806525707244873, "b": 5.806525707244873, "c": 5.806525707244873, "alpha": 90, "beta": 90, "gamma": 90 }
225
DyAs
hard_negative
false
null
0
0
-1.810579
true
[ "metallic" ]
null
mp-2637
[ "Se", "Y" ]
[ 39, 39, 39, 39, 34, 34, 34, 34 ]
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": 5.7567667961120605, "b": 5.7567667961120605, "c": 5.7567667961120605, "alpha": 90, "beta": 90, "gamma": 90 }
225
YSe
hard_negative
false
null
0
0
-2.003811
true
[ "metallic" ]
null
mp-2640
[ "As", "Tb" ]
[ 65, 65, 65, 65, 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": 5.839157581329346, "b": 5.839157581329346, "c": 5.839157581329346, "alpha": 90, "beta": 90, "gamma": 90 }
225
TbAs
hard_negative
false
null
0
0
-1.819633
true
[ "metallic" ]
null
mp-2647
[ "Al", "Au" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 79, 79, 79, 79 ]
12
2
[ [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, ...
{ "a": 6.004669189453125, "b": 6.004669189453125, "c": 6.004669189453125, "alpha": 90, "beta": 90, "gamma": 90 }
225
Al2Au
hard_negative
false
null
0
0
-0.495094
true
[ "metallic" ]
null
mp-2664
[ "O", "Ti" ]
[ 22, 22, 22, 22, 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": 4.289370059967041, "b": 4.289370059967041, "c": 4.289370059967041, "alpha": 90, "beta": 90, "gamma": 90 }
225
TiO
hard_negative
false
null
0
0.272444
-2.635512
true
[ "oxide", "metallic" ]
null
mp-2692
[ "O", "Nb" ]
[ 41, 41, 41, 41, 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": 4.511082172393799, "b": 4.511082172393799, "c": 4.511082172393799, "alpha": 90, "beta": 90, "gamma": 90 }
225
NbO
hard_negative
false
null
0
0.78876
-1.498901
true
[ "oxide", "metallic" ]
null
mp-2693
[ "Se", "Sn" ]
[ 50, 50, 50, 50, 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": 6.020867347717285, "b": 6.020867347717285, "c": 6.020867347717285, "alpha": 90, "beta": 90, "gamma": 90 }
225
SnSe
general_inorganic
false
null
0.1189
0.041186
-0.41236
false
null
null
mp-2724
[ "Sb", "Tb" ]
[ 65, 65, 65, 65, 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": 6.217360019683838, "b": 6.217360019683838, "c": 6.217360019683838, "alpha": 90, "beta": 90, "gamma": 90 }
225
TbSb
hard_negative
false
null
0
0
-1.388521
true
[ "metallic" ]
null
mp-2732
[ "P", "Rh" ]
[ 15, 15, 15, 15, 45, 45, 45, 45, 45, 45, 45, 45 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], ...
{ "a": 5.510275840759277, "b": 5.510275840759277, "c": 5.510275840759277, "alpha": 90, "beta": 90, "gamma": 90 }
225
PRh2
hard_negative
false
null
0
0
-0.825364
true
[ "metallic" ]
null
mp-2735
[ "O", "Pa" ]
[ 91, 91, 91, 91, 8, 8, 8, 8 ]
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": 4.937903881072998, "b": 4.937903881072998, "c": 4.937903881072998, "alpha": 90, "beta": 90, "gamma": 90 }
225
PaO
hard_negative
false
null
0
0.257294
-2.759673
true
[ "oxide", "metallic" ]
null
mp-2746
[ "C", "Mo" ]
[ 42, 42, 42, 42, 6, 6, 6, 6 ]
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": 4.383130073547363, "b": 4.383130073547363, "c": 4.383130073547363, "alpha": 90, "beta": 90, "gamma": 90 }
225
MoC
hard_negative
false
null
0
0.298398
0.13798
true
[ "metallic" ]
null
mp-2748
[ "As", "Ce" ]
[ 58, 58, 58, 58, 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": 6.086054801940918, "b": 6.086054801940918, "c": 6.086054801940918, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeAs
hard_negative
false
null
0
0
-1.760663
true
[ "metallic" ]
null
mp-2759
[ "Fe", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, ...
116
2
[ [ 0, 0, 0.7101423740386963 ], [ 0.2898575961589813, 0, 0 ], [ 0.7101423740386963, 0, 0 ], [ 0, 0.7101423740386963, 0 ], [ 0, 0.2898575961589813, 0 ], [ 0, 0, 0.2898575961589813 ], [ 0, 0.5, 0.2101423889398574...
{ "a": 12.033355712890625, "b": 12.033355712890625, "c": 12.033355712890625, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ho6Fe23
hard_negative
false
null
0
0.010445
-0.056141
true
[ "metallic" ]
null
mp-2765
[ "B", "Pu" ]
[ 94, 94, 94, 94, 5, 5, 5, 5 ]
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": 5.161086082458496, "b": 5.161086082458496, "c": 5.161086082458496, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuB
hard_negative
false
null
0
0.817798
0.444471
true
[ "metallic" ]
null
mp-2774343
[ "Be", "Na" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 4, 4, 4, 4 ]
16
2
[ [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0....
{ "a": 7.4468512535095215, "b": 7.4468512535095215, "c": 7.4468512535095215, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Be
hard_negative
false
null
0
0.525558
0.525558
true
[ "metallic" ]
null
mp-2775197
[ "Rb", "Hf" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 72, 72, 72, 72 ]
16
2
[ [ 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, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0....
{ "a": 9.74634838104248, "b": 9.74634838104248, "c": 9.74634838104248, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Hf
hard_negative
false
null
0
1.167869
1.167869
true
[ "metallic" ]
null
mp-2776
[ "Ga", "Au" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 79, 79, 79, 79 ]
12
2
[ [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, ...
{ "a": 6.107639312744141, "b": 6.107639312744141, "c": 6.107639312744141, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ga2Au
hard_negative
false
null
0
0
-0.233129
true
[ "metallic" ]
null
mp-2784
[ "Na", "Te" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 52, 52, 52, 52 ]
12
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, ...
{ "a": 7.265958309173584, "b": 7.265958309173584, "c": 7.265958309173584, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na2Te
general_inorganic
false
null
2.0282
0
-1.127803
false
null
null
mp-2795
[ "C", "Zr" ]
[ 40, 40, 40, 40, 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, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.712866306304932, "b": 4.712866306304932, "c": 4.712866306304932, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZrC
hard_negative
false
null
0
0
-1.013653
true
[ "metallic" ]
null
mp-280
[ "C", "Pu" ]
[ 94, 94, 94, 94, 6, 6, 6, 6 ]
8
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 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": 4.989803791046143, "b": 4.989803791046143, "c": 4.989803791046143, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuC
hard_negative
false
null
0
0.117197
-0.120072
true
[ "metallic" ]
null
mp-2807
[ "P", "Sc" ]
[ 21, 21, 21, 21, 15, 15, 15, 15 ]
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": 5.32673454284668, "b": 5.32673454284668, "c": 5.32673454284668, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScP
hard_negative
false
null
0
0
-1.666254
true
[ "metallic" ]
null
mp-282
[ "F", "Ti" ]
[ 22, 22, 22, 22, 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 ], [ 0.25, 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 ], ...
{ "a": 5.193148136138916, "b": 5.193148136138916, "c": 5.193148136138916, "alpha": 90, "beta": 90, "gamma": 90 }
225
TiF2
general_inorganic
false
null
0.4364
0.248468
-3.013349
false
[ "halide" ]
null
mp-2822
[ "Se", "Tm" ]
[ 69, 69, 69, 69, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 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": 5.648540019989014, "b": 5.648540019989014, "c": 5.648540019989014, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmSe
hard_negative
false
null
0
0
-1.898432
true
[ "metallic" ]
null
mp-2823
[ "P", "Nd" ]
[ 60, 60, 60, 60, 15, 15, 15, 15 ]
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": 5.908567428588867, "b": 5.908567428588867, "c": 5.908567428588867, "alpha": 90, "beta": 90, "gamma": 90 }
225
NdP
hard_negative
false
null
0
0
-1.773641
true
[ "metallic" ]
null
mp-2828
[ "N", "Hf" ]
[ 72, 72, 72, 72, 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": 4.511720180511475, "b": 4.511720180511475, "c": 4.511720180511475, "alpha": 90, "beta": 90, "gamma": 90 }
225
HfN
hard_negative
false
null
0
0
-1.982478
true
[ "metallic" ]
null
mp-2853
[ "N", "Ga" ]
[ 31, 31, 31, 31, 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": 4.270470142364502, "b": 4.270470142364502, "c": 4.270470142364502, "alpha": 90, "beta": 90, "gamma": 90 }
225
GaN
general_inorganic
false
null
0.4207
0.479047
-0.191003
false
null
null
mp-2857
[ "N", "Sc" ]
[ 21, 21, 21, 21, 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": 4.510944366455078, "b": 4.510944366455078, "c": 4.510944366455078, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScN
hard_negative
false
null
0
0
-2.092354
true
[ "metallic" ]
null
mp-2863
[ "Cd", "Ce" ]
[ 58, 58, 58, 58, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, ...
{ "a": 7.303827285766602, "b": 7.303827285766602, "c": 7.303827285766602, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeCd3
hard_negative
false
null
0
0
-0.322185
true
[ "metallic" ]
null
mp-2880538
[ "V", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 23, 23, 23, 23 ]
16
2
[ [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ...
{ "a": 7.471020698547363, "b": 7.471020698547363, "c": 7.471020698547363, "alpha": 90, "beta": 90, "gamma": 90 }
225
Tm3V
hard_negative
false
null
0
0.286743
0.286743
true
[ "metallic" ]
null
mp-295
[ "As", "Ho" ]
[ 67, 67, 67, 67, 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": 5.778719902038574, "b": 5.778719902038574, "c": 5.778719902038574, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoAs
hard_negative
false
null
0
0
-1.79862
true
[ "metallic" ]
null
mp-29551
[ "Na", "Hg" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 80, 80, 80, 80 ]
16
2
[ [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 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, 0.2...
{ "a": 7.609234809875488, "b": 7.609234809875488, "c": 7.609234809875488, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Hg
hard_negative
false
null
0
0.018894
-0.132744
true
[ "metallic" ]
null
mp-30474
[ "Ca", "Ga" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, ...
144
2
[ [ 0, 0, 0 ], [ 0.5, 0, 0 ], [ 0.12973858416080475, 0.6297385692596436, 0.6297385692596436 ], [ 0.8702614307403564, 0.12973858416080475, 0.12973858416080475 ], [ 0.6297385692596436, 0.37026140093803406, 0.12973858416080475 ], [ 0.629...
{ "a": 16.040109634399414, "b": 16.040109634399414, "c": 16.040109634399414, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ca11Ga7
hard_negative
false
null
0
0.003296
-0.437408
true
[ "metallic" ]
null
mp-30482
[ "Ca", "Tl" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 81, 81, 81, 81 ]
16
2
[ [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ...
{ "a": 8.051653861999512, "b": 8.051653861999512, "c": 8.051653861999512, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ca3Tl
hard_negative
false
null
0
0.068014
-0.202504
true
[ "metallic" ]
null
mp-30569
[ "Co", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, ...
116
2
[ [ 0, 0.5, 0.7118266820907593 ], [ 0.2881733179092407, 0.5, 0 ], [ 0.7118266820907593, 0.5, 0 ], [ 0, 0.21182669699192047, 0 ], [ 0, 0.7881733179092407, 0 ], [ 0, 0.5, 0.2881733179092407 ], [ 0, 0, 0.211826696...
{ "a": 11.477510452270508, "b": 11.477510452270508, "c": 11.477510452270508, "alpha": 90, "beta": 90, "gamma": 90 }
225
Zr6Co23
hard_negative
false
null
0
0
-0.201585
true
[ "metallic" ]
null
mp-30615
[ "Zn", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, ...
116
2
[ [ 0, 0.2936013638973236, 0.5 ], [ 0, 0, 0.20639865100383759 ], [ 0, 0, 0.7936013340950012 ], [ 0.7063986659049988, 0, 0.5 ], [ 0.2936013638973236, 0, 0.5 ], [ 0, 0.7063986659049988, 0.5 ], [ 0, 0.7936013340950012...
{ "a": 12.478303909301758, "b": 12.478303909301758, "c": 12.478303909301758, "alpha": 90, "beta": 90, "gamma": 90 }
225
Er6Zn23
hard_negative
false
null
0
0.012331
-0.342668
true
[ "metallic" ]
null
mp-30641
[ "Fe", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, ...
116
2
[ [ 0.5, 0, 0.7091609835624695 ], [ 0.7908390164375305, 0, 0 ], [ 0.20916099846363068, 0, 0 ], [ 0.5, 0.7091609835624695, 0 ], [ 0.5, 0.29083898663520813, 0 ], [ 0, 0, 0.7908390164375305 ], [ 0.5, 0.5, 0.209160...
{ "a": 12.04397201538086, "b": 12.04397201538086, "c": 12.04397201538086, "alpha": 90, "beta": 90, "gamma": 90 }
225
Y6Fe23
hard_negative
false
null
0
0.00985
-0.032772
true
[ "metallic" ]
null
mp-30760
[ "Li", "Pb" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 82, 82, 82, 82 ]
16
2
[ [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0....
{ "a": 6.633846759796143, "b": 6.633846759796143, "c": 6.633846759796143, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Pb
hard_negative
true
12
0
0.00196
-0.321598
true
[ "li", "metallic" ]
null
mp-30765
[ "Li", "Pt" ]
[ 3, 3, 3, 3, 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, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0, 0.25 ], [ 0, 0.25, 0.25 ], [ 0, 0.75, 0.25 ], [ 0.75, 0, 0.25 ], [ 0.25, 0.7...
{ "a": 7.800219535827637, "b": 7.800219535827637, "c": 7.800219535827637, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiPt7
hard_negative
true
4
0
0
-0.301626
true
[ "li", "metallic" ]
null
mp-30779
[ "Mg", "Sm" ]
[ 62, 62, 62, 62, 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, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, ...
{ "a": 7.349924564361572, "b": 7.349924564361572, "c": 7.349924564361572, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmMg3
hard_negative
false
null
0
0
-0.082708
true
[ "metallic" ]
null
mp-30782
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 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, 12, ...
116
2
[ [ 0, 0, 0.20678287744522095 ], [ 0.29321712255477905, 0, 0.5 ], [ 0.706782877445221, 0, 0.5 ], [ 0.5, 0.20678287744522095, 0.5 ], [ 0, 0.29321712255477905, 0.5 ], [ 0, 0, 0.793217122554779 ], [ 0, 0.5, 0.7067...
{ "a": 14.862092018127441, "b": 14.862092018127441, "c": 14.862092018127441, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr6Mg23
hard_negative
false
null
0
0
-0.070091
true
[ "metallic" ]
null
mp-31222
[ "Mn", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, ...
116
2
[ [ 0.5, 0, 0.7915239930152893 ], [ 0.7084760069847107, 0, 0 ], [ 0.2915239930152893, 0, 0 ], [ 0.5, 0.7915239930152893, 0 ], [ 0.5, 0.2084760069847107, 0 ], [ 0, 0, 0.7084760069847107 ], [ 0.5, 0.5, 0.29152399...
{ "a": 12.1563138961792, "b": 12.1563138961792, "c": 12.1563138961792, "alpha": 90, "beta": 90, "gamma": 90 }
225
Th6Mn23
hard_negative
false
null
0
0.055069
0.055069
true
[ "metallic" ]
null
mp-31349
[ "Sr", "In" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 49, 49, 49, 49 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.2...
{ "a": 8.668891906738281, "b": 8.668891906738281, "c": 8.668891906738281, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr3In
hard_negative
false
null
0
0.13169
-0.118911
true
[ "metallic" ]
null
mp-315
[ "F", "Pb" ]
[ 82, 82, 82, 82, 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 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], ...
{ "a": 5.915896892547607, "b": 5.915896892547607, "c": 5.915896892547607, "alpha": 90, "beta": 90, "gamma": 90 }
225
PbF2
general_inorganic
false
null
4.3938
0
-2.54401
false
[ "halide" ]
null
mp-32548
[ "O", "Bi" ]
[ 83, 83, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8 ]
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 ], ...
{ "a": 5.511394023895264, "b": 5.511394023895264, "c": 5.511394023895264, "alpha": 90, "beta": 90, "gamma": 90 }
225
BiO2
hard_negative
false
null
0
0.102036
-1.357728
true
[ "oxide", "metallic" ]
null
mp-32641
[ "Li", "S" ]
[ 3, 3, 3, 3, 16, 16, 16, 16 ]
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": 5.023293972015381, "b": 5.023293972015381, "c": 5.023293972015381, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiS
hard_negative
true
4
0
0.430295
-0.754848
true
[ "li", "sulfide", "metallic" ]
null
mp-32939
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
60
2
[ [ 0, 0.75, 0.75 ], [ 0.75, 0, 0.75 ], [ 0.25, 0, 0.75 ], [ 0.25, 0.75, 0 ], [ 0, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0 ], [ 0, 0.25, 0.25 ], [ 0.75, 0.5, 0.25 ], [ ...
{ "a": 8.674285888671875, "b": 8.674285888671875, "c": 8.674285888671875, "alpha": 90, "beta": 90, "gamma": 90 }
225
Fe7O8
hard_negative
false
null
0
0.097942
-1.458768
true
[ "oxide", "metallic" ]
null
mp-342
[ "Te", "Sm" ]
[ 62, 62, 62, 62, 52, 52, 52, 52 ]
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": 6.282648086547852, "b": 6.282648086547852, "c": 6.282648086547852, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmTe
hard_negative
false
null
0
0
-1.614376
true
[ "metallic" ]
null
mp-343
[ "N", "Pr" ]
[ 59, 59, 59, 59, 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": 5.213251113891602, "b": 5.213251113891602, "c": 5.213251113891602, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrN
hard_negative
false
null
0
0
-1.545794
true
[ "metallic" ]
null
mp-345
[ "B", "Hf" ]
[ 72, 72, 72, 72, 5, 5, 5, 5 ]
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": 4.837801933288574, "b": 4.837801933288574, "c": 4.837801933288574, "alpha": 90, "beta": 90, "gamma": 90 }
225
HfB
hard_negative
false
null
0
0.349917
-0.463719
true
[ "metallic" ]
null
mp-36891
[ "N", "Br" ]
[ 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 7, 7, 7, 7 ]
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, 0.2...
{ "a": 6.9270100593566895, "b": 6.9270100593566895, "c": 6.9270100593566895, "alpha": 90, "beta": 90, "gamma": 90 }
225
Br3N
hard_negative
false
null
0
1.477386
1.477386
true
[ "halide", "metallic" ]
null
mp-387
[ "Sb", "Ce" ]
[ 58, 58, 58, 58, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 6.4862823486328125, "b": 6.4862823486328125, "c": 6.4862823486328125, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeSb
hard_negative
false
null
0
0
-1.407199
true
[ "metallic" ]
null
mp-408
[ "Mg", "Ge" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 32, 32, 32, 32 ]
12
2
[ [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, ...
{ "a": 6.368591785430908, "b": 6.368591785430908, "c": 6.368591785430908, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg2Ge
general_inorganic
false
null
0.1689
0
-0.343897
false
null
null