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-20194
[ "O", "Ce" ]
[ 58, 58, 58, 58, 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, 0.75 ], [ 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 ] ]
{ "a": 5.467450141906738, "b": 5.467450141906738, "c": 5.467450141906738, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeO2
general_inorganic
false
null
1.8647
0
-3.927176
false
[ "oxide" ]
null
mp-20211
[ "Si", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 14, 14, 14, 14 ]
16
2
[ [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 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": 5.64383602142334, "b": 5.64383602142334, "c": 5.64383602142334, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mn3Si
hard_negative
false
null
0
0.011287
-0.296852
true
[ "metallic" ]
null
mp-20300
[ "P", "Eu" ]
[ 63, 63, 63, 63, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.916146755218506, "b": 5.916146755218506, "c": 5.916146755218506, "alpha": 90, "beta": 90, "gamma": 90 }
225
EuP
hard_negative
false
null
0
0
-1.208571
true
[ "metallic" ]
null
mp-20340
[ "N", "Eu" ]
[ 63, 63, 63, 63, 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": 5.069405555725098, "b": 5.069405555725098, "c": 5.069405555725098, "alpha": 90, "beta": 90, "gamma": 90 }
225
EuN
hard_negative
false
null
0
0
-1.049406
true
[ "metallic" ]
null
mp-2034795
[ "Ca", "Ba" ]
[ 56, 56, 56, 56, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 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, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0.5, 0 ] ]
{ "a": 9.124939918518066, "b": 9.124939918518066, "c": 9.124939918518066, "alpha": 90, "beta": 90, "gamma": 90 }
225
BaCa3
hard_negative
false
null
0
0.042773
0.042773
true
[ "metallic" ]
null
mp-20457
[ "P", "In" ]
[ 49, 49, 49, 49, 15, 15, 15, 15 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.537668228149414, "b": 5.537668228149414, "c": 5.537668228149414, "alpha": 90, "beta": 90, "gamma": 90 }
225
InP
hard_negative
false
null
0
0.235328
-0.122946
true
[ "metallic" ]
null
mp-2050
[ "Sb", "Ho" ]
[ 67, 67, 67, 67, 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": 6.1617631912231445, "b": 6.1617631912231445, "c": 6.1617631912231445, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoSb
hard_negative
false
null
0
0
-1.342499
true
[ "metallic" ]
null
mp-2052
[ "Sc", "As" ]
[ 21, 21, 21, 21, 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": 5.482254981994629, "b": 5.482254981994629, "c": 5.482254981994629, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScAs
hard_negative
false
null
0
0
-1.585677
true
[ "metallic" ]
null
mp-20534
[ "Mg", "Gd" ]
[ 64, 64, 64, 64, 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 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ] ]
{ "a": 7.327372074127197, "b": 7.327372074127197, "c": 7.327372074127197, "alpha": 90, "beta": 90, "gamma": 90 }
225
GdMg3
hard_negative
false
null
0
0.004264
-0.067499
true
[ "metallic" ]
null
mp-20581
[ "Ca", "In" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 49, 49, 49, 49 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.072243690490723, "b": 8.072243690490723, "c": 8.072243690490723, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ca3In
hard_negative
false
null
0
0.081658
-0.301133
true
[ "metallic" ]
null
mp-20587
[ "S", "Eu" ]
[ 63, 63, 63, 63, 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": 5.8824591636657715, "b": 5.8824591636657715, "c": 5.8824591636657715, "alpha": 90, "beta": 90, "gamma": 90 }
225
EuS
hard_negative
false
null
0
0
-2.462566
true
[ "sulfide", "metallic" ]
null
mp-2065
[ "S", "Mn" ]
[ 25, 25, 25, 25, 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": 5.165955066680908, "b": 5.165955066680908, "c": 5.165955066680908, "alpha": 90, "beta": 90, "gamma": 90 }
225
MnS
hard_negative
false
null
0
0
-1.140359
true
[ "sulfide", "metallic" ]
null
mp-20711
[ "Fe", "Ge" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 32, 32, 32, 32 ]
16
2
[ [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.751170635223389, "b": 5.751170635223389, "c": 5.751170635223389, "alpha": 90, "beta": 90, "gamma": 90 }
225
Fe3Ge
hard_negative
false
null
0
0.051767
-0.104919
true
[ "metallic" ]
null
mp-20724
[ "Mg", "Pb" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 82, 82, 82, 82 ]
12
2
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{ "a": 6.828134536743164, "b": 6.828134536743164, "c": 6.828134536743164, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg2Pb
hard_negative
false
null
0
0
-0.036374
true
[ "metallic" ]
null
mp-2074
[ "Li", "Sb" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 51, 51, 51, 51 ]
16
2
[ [ 0.5, 0, 0 ], [ 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, 0, 0.5 ], [ 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 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.544922828674316, "b": 6.544922828674316, "c": 6.544922828674316, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Sb
general_inorganic
true
12
0.7074
0.007977
-0.744135
false
[ "li" ]
null
mp-20812
[ "N", "In" ]
[ 49, 49, 49, 49, 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": 4.709442138671875, "b": 4.709442138671875, "c": 4.709442138671875, "alpha": 90, "beta": 90, "gamma": 90 }
225
InN
hard_negative
false
null
0
0.210845
0.093145
true
[ "metallic" ]
null
mp-2082
[ "P", "Ir" ]
[ 15, 15, 15, 15, 77, 77, 77, 77, 77, 77, 77, 77 ]
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 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ] ]
{ "a": 5.557485580444336, "b": 5.557485580444336, "c": 5.557485580444336, "alpha": 90, "beta": 90, "gamma": 90 }
225
PIr2
hard_negative
false
null
0
0
-0.471388
true
[ "metallic" ]
null
mp-2083
[ "Sn", "Ir" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 77, 77, 77, 77 ]
12
2
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{ "a": 6.367049694061279, "b": 6.367049694061279, "c": 6.367049694061279, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sn2Ir
hard_negative
false
null
0
0
-0.310802
true
[ "metallic" ]
null
mp-2086
[ "S", "Pu" ]
[ 94, 94, 94, 94, 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": 5.633950710296631, "b": 5.633950710296631, "c": 5.633950710296631, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuS
hard_negative
false
null
0
0
-1.790532
true
[ "sulfide", "metallic" ]
null
mp-20962
[ "B", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
116
2
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{ "a": 10.413846015930176, "b": 10.413846015930176, "c": 10.413846015930176, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ni23B6
hard_negative
false
null
0
0.025792
-0.170018
true
[ "metallic" ]
null
mp-20969
[ "Sb", "Np" ]
[ 93, 93, 93, 93, 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": 6.277248859405518, "b": 6.277248859405518, "c": 6.277248859405518, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpSb
hard_negative
false
null
0
0
-0.316114
true
[ "metallic" ]
null
mp-21009
[ "Se", "Eu" ]
[ 63, 63, 63, 63, 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": 6.12873649597168, "b": 6.12873649597168, "c": 6.12873649597168, "alpha": 90, "beta": 90, "gamma": 90 }
225
EuSe
hard_negative
false
null
0
0
-2.357297
true
[ "metallic" ]
null
mp-2104
[ "As", "U" ]
[ 92, 92, 92, 92, 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": 5.925892353057861, "b": 5.925892353057861, "c": 5.925892353057861, "alpha": 90, "beta": 90, "gamma": 90 }
225
UAs
hard_negative
false
null
0
0
-1.145494
true
[ "metallic" ]
null
mp-21075
[ "C", "Hf" ]
[ 72, 72, 72, 72, 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": 4.634277820587158, "b": 4.634277820587158, "c": 4.634277820587158, "alpha": 90, "beta": 90, "gamma": 90 }
225
HfC
hard_negative
false
null
0
0
-1.122896
true
[ "metallic" ]
null
mp-21152
[ "Mg", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 12, 12, 12, 12 ]
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": 7.308060169219971, "b": 7.308060169219971, "c": 7.308060169219971, "alpha": 90, "beta": 90, "gamma": 90 }
225
Pu2Mg
hard_negative
false
null
0
0.692284
0.692284
true
[ "metallic" ]
null
mp-2117
[ "N", "Tb" ]
[ 65, 65, 65, 65, 7, 7, 7, 7 ]
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": 4.925350189208984, "b": 4.925350189208984, "c": 4.925350189208984, "alpha": 90, "beta": 90, "gamma": 90 }
225
TbN
hard_negative
false
null
0.0134
0
-1.976948
false
null
null
mp-21276
[ "S", "Pb" ]
[ 82, 82, 82, 82, 16, 16, 16, 16 ]
8
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 5.976173400878906, "b": 5.976173400878906, "c": 5.976173400878906, "alpha": 90, "beta": 90, "gamma": 90 }
225
PbS
general_inorganic
false
null
0.4667
0
-0.78405
false
[ "sulfide" ]
null
mp-2132
[ "N", "Cr" ]
[ 24, 24, 24, 24, 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": 4.190855026245117, "b": 4.190855026245117, "c": 4.190855026245117, "alpha": 90, "beta": 90, "gamma": 90 }
225
CrN
hard_negative
false
null
0
0.048218
-0.700969
true
[ "metallic" ]
null
mp-21391
[ "As", "In" ]
[ 49, 49, 49, 49, 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": 5.754608154296875, "b": 5.754608154296875, "c": 5.754608154296875, "alpha": 90, "beta": 90, "gamma": 90 }
225
InAs
hard_negative
false
null
0
0.187817
-0.200693
true
[ "metallic" ]
null
mp-21394
[ "O", "Eu" ]
[ 63, 63, 63, 63, 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": 5.083134651184082, "b": 5.083134651184082, "c": 5.083134651184082, "alpha": 90, "beta": 90, "gamma": 90 }
225
EuO
hard_negative
false
null
0
0
-3.123423
true
[ "oxide", "metallic" ]
null
mp-2143
[ "Se", "U" ]
[ 92, 92, 92, 92, 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": 5.913048267364502, "b": 5.913048267364502, "c": 5.913048267364502, "alpha": 90, "beta": 90, "gamma": 90 }
225
USe
hard_negative
false
null
0
0
-1.223744
true
[ "metallic" ]
null
mp-215
[ "Y", "Sb" ]
[ 39, 39, 39, 39, 51, 51, 51, 51 ]
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": 6.211577415466309, "b": 6.211577415466309, "c": 6.211577415466309, "alpha": 90, "beta": 90, "gamma": 90 }
225
YSb
hard_negative
false
null
0
0
-1.386355
true
[ "metallic" ]
null
mp-2154
[ "P", "Ce" ]
[ 58, 58, 58, 58, 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, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.92477560043335, "b": 5.92477560043335, "c": 5.92477560043335, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeP
hard_negative
false
null
0
0
-1.756999
true
[ "metallic" ]
null
mp-2159
[ "Te", "Dy" ]
[ 66, 66, 66, 66, 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": 6.140608310699463, "b": 6.140608310699463, "c": 6.140608310699463, "alpha": 90, "beta": 90, "gamma": 90 }
225
DyTe
hard_negative
false
null
0
0
-1.495049
true
[ "metallic" ]
null
mp-2162
[ "Fe", "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, 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, 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, 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, 26, 26, 26, 26, 26 ]
116
2
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{ "a": 11.954598426818848, "b": 11.954598426818848, "c": 11.954598426818848, "alpha": 90, "beta": 90, "gamma": 90 }
225
Er6Fe23
hard_negative
false
null
0
0.009659
-0.072522
true
[ "metallic" ]
null
mp-2182
[ "As", "Sn" ]
[ 50, 50, 50, 50, 33, 33, 33, 33 ]
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": 5.75374174118042, "b": 5.75374174118042, "c": 5.75374174118042, "alpha": 90, "beta": 90, "gamma": 90 }
225
SnAs
hard_negative
false
null
0
0.020263
-0.037134
true
[ "metallic" ]
null
mp-2183
[ "Se", "Th" ]
[ 90, 90, 90, 90, 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": 5.939174175262451, "b": 5.939174175262451, "c": 5.939174175262451, "alpha": 90, "beta": 90, "gamma": 90 }
225
ThSe
hard_negative
false
null
0
0
-1.722146
true
[ "metallic" ]
null
mp-2186
[ "As", "Np" ]
[ 93, 93, 93, 93, 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": 5.8684468269348145, "b": 5.8684468269348145, "c": 5.8684468269348145, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpAs
hard_negative
false
null
0
0
-1.31506
true
[ "metallic" ]
null
mp-2191
[ "Sb", "Er" ]
[ 68, 68, 68, 68, 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": 6.140828609466553, "b": 6.140828609466553, "c": 6.140828609466553, "alpha": 90, "beta": 90, "gamma": 90 }
225
ErSb
hard_negative
false
null
0
0
-1.311073
true
[ "metallic" ]
null
mp-2199
[ "Si", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 14, 14, 14, 14 ]
16
2
[ [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 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": 5.6273884773254395, "b": 5.6273884773254395, "c": 5.6273884773254395, "alpha": 90, "beta": 90, "gamma": 90 }
225
Fe3Si
hard_negative
false
null
0
0
-0.304069
true
[ "metallic" ]
null
mp-2201
[ "Se", "Pb" ]
[ 82, 82, 82, 82, 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": 6.181647300720215, "b": 6.181647300720215, "c": 6.181647300720215, "alpha": 90, "beta": 90, "gamma": 90 }
225
PbSe
general_inorganic
false
null
0.4257
0
-0.672573
false
null
null
mp-22095
[ "Ga", "Pt" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 78, 78, 78, 78 ]
12
2
[ [ 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 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": 5.935835838317871, "b": 5.935835838317871, "c": 5.935835838317871, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ga2Pt
hard_negative
false
null
0
0
-0.581049
true
[ "metallic" ]
null
mp-22154
[ "In", "Au" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 79, 79, 79, 79 ]
12
2
[ [ 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 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.575982570648193, "b": 6.575982570648193, "c": 6.575982570648193, "alpha": 90, "beta": 90, "gamma": 90 }
225
In2Au
hard_negative
false
null
0
0
-0.318354
true
[ "metallic" ]
null
mp-2229
[ "O", "Zn" ]
[ 30, 30, 30, 30, 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": 4.338883876800537, "b": 4.338883876800537, "c": 4.338883876800537, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnO
general_inorganic
false
null
0.7219
0.147267
-1.643632
false
[ "oxide" ]
null
mp-22319
[ "B", "U" ]
[ 92, 92, 92, 92, 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 ], [ 0.16979622840881348, 0.8302037715911865, 0.5 ], [ 0, 0.8302037715911865, 0.6697962284088135 ], [ 0, 0.8302037715911865, 0.3302037715911865 ], [ 0.6697962284088135, 0.6697962284088135, 0.5 ], [ 0.8302037715911865, 0.8302037715911865, 0.5 ], [ 0.16979622840881348, 0, 0.6697962284088135 ], [ 0.16979622840881348, 0, 0.3302037715911865 ], [ 0.5, 0.6697962284088135, 0.6697962284088135 ], [ 0.8302037715911865, 0, 0.3302037715911865 ], [ 0.8302037715911865, 0, 0.6697962284088135 ], [ 0.5, 0.6697962284088135, 0.3302037715911865 ], [ 0.3302037715911865, 0.6697962284088135, 0.5 ], [ 0.16979622840881348, 0.3302037715911865, 0 ], [ 0, 0.3302037715911865, 0.16979622840881348 ], [ 0, 0.3302037715911865, 0.8302037715911865 ], [ 0.6697962284088135, 0.16979622840881348, 0 ], [ 0.8302037715911865, 0.3302037715911865, 0 ], [ 0.16979622840881348, 0.5, 0.16979622840881348 ], [ 0.16979622840881348, 0.5, 0.8302037715911865 ], [ 0.5, 0.16979622840881348, 0.16979622840881348 ], [ 0.8302037715911865, 0.5, 0.8302037715911865 ], [ 0.8302037715911865, 0.5, 0.16979622840881348 ], [ 0.5, 0.16979622840881348, 0.8302037715911865 ], [ 0.3302037715911865, 0.16979622840881348, 0 ], [ 0.6697962284088135, 0.8302037715911865, 0 ], [ 0.5, 0.8302037715911865, 0.16979622840881348 ], [ 0.5, 0.8302037715911865, 0.8302037715911865 ], [ 0.16979622840881348, 0.6697962284088135, 0 ], [ 0.3302037715911865, 0.8302037715911865, 0 ], [ 0.6697962284088135, 0, 0.16979622840881348 ], [ 0.6697962284088135, 0, 0.8302037715911865 ], [ 0, 0.6697962284088135, 0.16979622840881348 ], [ 0.3302037715911865, 0, 0.8302037715911865 ], [ 0.3302037715911865, 0, 0.16979622840881348 ], [ 0, 0.6697962284088135, 0.8302037715911865 ], [ 0.8302037715911865, 0.6697962284088135, 0 ], [ 0.6697962284088135, 0.3302037715911865, 0.5 ], [ 0.5, 0.3302037715911865, 0.6697962284088135 ], [ 0.5, 0.3302037715911865, 0.3302037715911865 ], [ 0.16979622840881348, 0.16979622840881348, 0.5 ], [ 0.3302037715911865, 0.3302037715911865, 0.5 ], [ 0.6697962284088135, 0.5, 0.6697962284088135 ], [ 0.6697962284088135, 0.5, 0.3302037715911865 ], [ 0, 0.16979622840881348, 0.6697962284088135 ], [ 0.3302037715911865, 0.5, 0.3302037715911865 ], [ 0.3302037715911865, 0.5, 0.6697962284088135 ], [ 0, 0.16979622840881348, 0.3302037715911865 ], [ 0.8302037715911865, 0.16979622840881348, 0.5 ] ]
{ "a": 7.438452243804932, "b": 7.438452243804932, "c": 7.438452243804932, "alpha": 90, "beta": 90, "gamma": 90 }
225
UB12
hard_negative
false
null
0
0
-0.281308
true
[ "metallic" ]
null
mp-22672
[ "C", "Ce" ]
[ 58, 58, 58, 58, 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": 5.192138195037842, "b": 5.192138195037842, "c": 5.192138195037842, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeC
hard_negative
false
null
0
0.157433
-0.156625
true
[ "metallic" ]
null
mp-22682
[ "In", "Pt" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 78, 78, 78, 78 ]
12
2
[ [ 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 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 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": 6.411297798156738, "b": 6.411297798156738, "c": 6.411297798156738, "alpha": 90, "beta": 90, "gamma": 90 }
225
In2Pt
hard_negative
false
null
0
0
-0.60452
true
[ "metallic" ]
null
mp-2269
[ "Te", "U" ]
[ 92, 92, 92, 92, 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": 6.1586079597473145, "b": 6.1586079597473145, "c": 6.1586079597473145, "alpha": 90, "beta": 90, "gamma": 90 }
225
UTe
hard_negative
false
null
0
0.117208
-0.853187
true
[ "metallic" ]
null
mp-2272
[ "Li", "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, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
116
2
[ [ 0.5, 0, 0.7060173749923706 ], [ 0.7939826250076294, 0, 0 ], [ 0.20601734519004822, 0, 0 ], [ 0.5, 0.7060173749923706, 0 ], [ 0, 0.7939826250076294, 0 ], [ 0.5, 0, 0.2939826548099518 ], [ 0.5, 0.5, 0.20601734519004822 ], [ 0.7939826250076294, 0.5, 0.5 ], [ 0.20601734519004822, 0.5, 0.5 ], [ 0.5, 0.20601734519004822, 0.5 ], [ 0, 0.2939826548099518, 0.5 ], [ 0.5, 0.5, 0.7939826250076294 ], [ 0, 0, 0.20601734519004822 ], [ 0.2939826548099518, 0, 0.5 ], [ 0.7060173749923706, 0, 0.5 ], [ 0, 0.7060173749923706, 0.5 ], [ 0.5, 0.7939826250076294, 0.5 ], [ 0, 0, 0.7939826250076294 ], [ 0, 0.5, 0.7060173749923706 ], [ 0.2939826548099518, 0.5, 0 ], [ 0.7060173749923706, 0.5, 0 ], [ 0, 0.20601734519004822, 0 ], [ 0.5, 0.2939826548099518, 0 ], [ 0, 0.5, 0.2939826548099518 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0 ], [ 0, 0.75, 0.25 ], [ 0, 0.75, 0.75 ], [ 0.75, 0.75, 0 ], [ 0.75, 0, 0.75 ], [ 0.75, 0, 0.25 ], [ 0.8783071041107178, 0.6216928958892822, 0.8783071041107178 ], [ 0.12169291079044342, 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0.75 ], [ 0, 0.25, 0.25 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0.5, 0.25 ], [ 0.75, 0.5, 0.75 ], [ 0.8783071041107178, 0.12169291079044342, 0.3783070743083954 ], [ 0.12169291079044342, 0.12169291079044342, 0.3783070743083954 ], [ 0.8783071041107178, 0.12169291079044342, 0.6216928958892822 ], [ 0.3783070743083954, 0.3783070743083954, 0.3783070743083954 ], [ 0.6216928958892822, 0.3783070743083954, 0.3783070743083954 ], [ 0.12169291079044342, 0.12169291079044342, 0.6216928958892822 ], [ 0.3783070743083954, 0.3783070743083954, 0.6216928958892822 ], [ 0.6216928958892822, 0.3783070743083954, 0.6216928958892822 ], [ 0.6777591705322266, 0.32224082946777344, 0.17775917053222656 ], [ 0.8222408294677734, 0.32224082946777344, 0.6777591705322266 ], [ 0.6777591705322266, 0.32224082946777344, 0.8222408294677734 ], [ 0.6777591705322266, 0.17775917053222656, 0.6777591705322266 ], [ 0.8222408294677734, 0.17775917053222656, 0.17775917053222656 ], [ 0.8222408294677734, 0.32224082946777344, 0.32224082946777344 ], 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0.6777591705322266, 0.6777591705322266 ], [ 0.32224082946777344, 0.6777591705322266, 0.17775917053222656 ], [ 0.32224082946777344, 0.8222408294677734, 0.32224082946777344 ], [ 0.17775917053222656, 0.6777591705322266, 0.32224082946777344 ], [ 0.32224082946777344, 0.6777591705322266, 0.8222408294677734 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0 ], [ 0.5, 0.25, 0.25 ], [ 0.5, 0.25, 0.75 ], [ 0.25, 0.25, 0 ], [ 0.25, 0.5, 0.75 ], [ 0.25, 0.5, 0.25 ], [ 0.3783070743083954, 0.12169291079044342, 0.8783071041107178 ], [ 0.6216928958892822, 0.12169291079044342, 0.8783071041107178 ], [ 0.3783070743083954, 0.12169291079044342, 0.12169291079044342 ], [ 0.8783071041107178, 0.3783070743083954, 0.8783071041107178 ], [ 0.12169291079044342, 0.3783070743083954, 0.8783071041107178 ], [ 0.6216928958892822, 0.12169291079044342, 0.12169291079044342 ], [ 0.8783071041107178, 0.3783070743083954, 0.12169291079044342 ], [ 0.12169291079044342, 0.3783070743083954, 0.12169291079044342 ], [ 0.17775917053222656, 0.32224082946777344, 0.6777591705322266 ], [ 0.32224082946777344, 0.32224082946777344, 0.17775917053222656 ], [ 0.17775917053222656, 0.32224082946777344, 0.32224082946777344 ], [ 0.17775917053222656, 0.17775917053222656, 0.17775917053222656 ], [ 0.32224082946777344, 0.17775917053222656, 0.6777591705322266 ], [ 0.32224082946777344, 0.32224082946777344, 0.8222408294677734 ], [ 0.17775917053222656, 0.17775917053222656, 0.8222408294677734 ], [ 0.32224082946777344, 0.17775917053222656, 0.32224082946777344 ] ]
{ "a": 14.845708847045898, "b": 14.845708847045898, "c": 14.845708847045898, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sr6Li23
hard_negative
true
92
0
0.005776
0.005776
true
[ "li", "metallic" ]
null
mp-22745
[ "Co", "Se" ]
[ 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, 27, 27, 27, 27, 27, 27, 27, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
68
2
[ [ 0, 0, 0.5 ], [ 0.12329131364822388, 0.6232913136482239, 0.6232913136482239 ], [ 0.8767086863517761, 0.12329131364822388, 0.12329131364822388 ], [ 0.6232913136482239, 0.3767086863517761, 0.12329131364822388 ], [ 0.6232913136482239, 0.12329131364822388, 0.3767086863517761 ], [ 0.3767086863517761, 0.6232913136482239, 0.8767086863517761 ], [ 0.3767086863517761, 0.8767086863517761, 0.6232913136482239 ], [ 0.12329131364822388, 0.8767086863517761, 0.8767086863517761 ], [ 0.8767086863517761, 0.3767086863517761, 0.3767086863517761 ], [ 0, 0.5, 0 ], [ 0.12329131364822388, 0.12329131364822388, 0.12329131364822388 ], [ 0.8767086863517761, 0.6232913136482239, 0.6232913136482239 ], [ 0.6232913136482239, 0.8767086863517761, 0.6232913136482239 ], [ 0.6232913136482239, 0.6232913136482239, 0.8767086863517761 ], [ 0.3767086863517761, 0.12329131364822388, 0.3767086863517761 ], [ 0.3767086863517761, 0.3767086863517761, 0.12329131364822388 ], [ 0.12329131364822388, 0.3767086863517761, 0.3767086863517761 ], [ 0.8767086863517761, 0.8767086863517761, 0.8767086863517761 ], [ 0.5, 0, 0 ], [ 0.6232913136482239, 0.6232913136482239, 0.12329131364822388 ], [ 0.3767086863517761, 0.12329131364822388, 0.6232913136482239 ], [ 0.12329131364822388, 0.3767086863517761, 0.6232913136482239 ], [ 0.12329131364822388, 0.12329131364822388, 0.8767086863517761 ], [ 0.8767086863517761, 0.6232913136482239, 0.3767086863517761 ], [ 0.8767086863517761, 0.8767086863517761, 0.12329131364822388 ], [ 0.6232913136482239, 0.8767086863517761, 0.3767086863517761 ], [ 0.3767086863517761, 0.3767086863517761, 0.8767086863517761 ], [ 0.5, 0.5, 0.5 ], [ 0.6232913136482239, 0.12329131364822388, 0.6232913136482239 ], [ 0.3767086863517761, 0.6232913136482239, 0.12329131364822388 ], [ 0.12329131364822388, 0.8767086863517761, 0.12329131364822388 ], [ 0.12329131364822388, 0.6232913136482239, 0.3767086863517761 ], [ 0.8767086863517761, 0.12329131364822388, 0.8767086863517761 ], [ 0.8767086863517761, 0.3767086863517761, 0.6232913136482239 ], [ 0.6232913136482239, 0.3767086863517761, 0.8767086863517761 ], [ 0.3767086863517761, 0.8767086863517761, 0.3767086863517761 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.763593316078186, 0.5 ], [ 0.23640668392181396, 0, 0.5 ], [ 0.763593316078186, 0, 0.5 ], [ 0, 0, 0.736406683921814 ], [ 0, 0, 0.26359331607818604 ], [ 0, 0.23640668392181396, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.26359331607818604, 0 ], [ 0.23640668392181396, 0.5, 0 ], [ 0.763593316078186, 0.5, 0 ], [ 0, 0.5, 0.23640668392181396 ], [ 0, 0.5, 0.763593316078186 ], [ 0, 0.736406683921814, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.763593316078186, 0 ], [ 0.736406683921814, 0, 0 ], [ 0.26359331607818604, 0, 0 ], [ 0.5, 0, 0.23640668392181396 ], [ 0.5, 0, 0.763593316078186 ], [ 0.5, 0.23640668392181396, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.26359331607818604, 0.5 ], [ 0.736406683921814, 0.5, 0.5 ], [ 0.26359331607818604, 0.5, 0.5 ], [ 0.5, 0.5, 0.736406683921814 ], [ 0.5, 0.5, 0.26359331607818604 ], [ 0.5, 0.736406683921814, 0.5 ] ]
{ "a": 10.228900909423828, "b": 10.228900909423828, "c": 10.228900909423828, "alpha": 90, "beta": 90, "gamma": 90 }
225
Co9Se8
hard_negative
false
null
0
0.088942
-0.199138
true
[ "metallic" ]
null
mp-2281
[ "Sb", "Sm" ]
[ 62, 62, 62, 62, 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": 6.324068069458008, "b": 6.324068069458008, "c": 6.324068069458008, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmSb
hard_negative
false
null
0
0
-1.418242
true
[ "metallic" ]
null
mp-2286
[ "Li", "Se" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 34, 34, 34, 34 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 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, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.952088356018066, "b": 5.952088356018066, "c": 5.952088356018066, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li2Se
general_inorganic
true
8
2.9746
0
-1.451677
false
[ "li" ]
null
mp-22862
[ "Na", "Cl" ]
[ 11, 11, 11, 11, 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": 5.5881266593933105, "b": 5.5881266593933105, "c": 5.5881266593933105, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaCl
general_inorganic
false
null
5.0037
0
-2.038401
false
[ "halide" ]
null
mp-22866
[ "Ho", "Bi" ]
[ 67, 67, 67, 67, 83, 83, 83, 83 ]
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": 6.285789489746094, "b": 6.285789489746094, "c": 6.285789489746094, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoBi
hard_negative
false
null
0
0
-1.045278
true
[ "metallic" ]
null
mp-22873
[ "Sm", "Bi" ]
[ 62, 62, 62, 62, 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": 6.434680461883545, "b": 6.434680461883545, "c": 6.434680461883545, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmBi
hard_negative
false
null
0
0
-1.15176
true
[ "metallic" ]
null
mp-22879
[ "Bi", "Pu" ]
[ 94, 94, 94, 94, 83, 83, 83, 83 ]
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": 6.449101448059082, "b": 6.449101448059082, "c": 6.449101448059082, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuBi
hard_negative
false
null
0
0
-0.739028
true
[ "metallic" ]
null
mp-2288
[ "Se", "Pu" ]
[ 94, 94, 94, 94, 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": 5.884986400604248, "b": 5.884986400604248, "c": 5.884986400604248, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuSe
hard_negative
false
null
0
0
-1.923235
true
[ "metallic" ]
null
mp-22886
[ "Bi", "U" ]
[ 92, 92, 92, 92, 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": 6.363905906677246, "b": 6.363905906677246, "c": 6.363905906677246, "alpha": 90, "beta": 90, "gamma": 90 }
225
UBi
hard_negative
false
null
0
0.190966
0.016656
true
[ "metallic" ]
null
mp-22899
[ "Li", "I" ]
[ 3, 3, 3, 3, 53, 53, 53, 53 ]
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": 5.96835470199585, "b": 5.96835470199585, "c": 5.96835470199585, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiI
electrolyte_relevant
true
4
4.2306
0.028739
-1.393585
false
[ "li", "halide", "electrolyte_candidate" ]
null
mp-22905
[ "Li", "Cl" ]
[ 3, 3, 3, 3, 17, 17, 17, 17 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.084244728088379, "b": 5.084244728088379, "c": 5.084244728088379, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiCl
electrolyte_relevant
true
4
6.25
0.020462
-2.005343
false
[ "li", "halide", "electrolyte_candidate" ]
null
mp-22907
[ "Dy", "Bi" ]
[ 66, 66, 66, 66, 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": 6.309415817260742, "b": 6.309415817260742, "c": 6.309415817260742, "alpha": 90, "beta": 90, "gamma": 90 }
225
DyBi
hard_negative
false
null
0
0
-1.074469
true
[ "metallic" ]
null
mp-2291
[ "Si", "Ni" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 28, 28, 28, 28 ]
12
2
[ [ 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 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.38631010055542, "b": 5.38631010055542, "c": 5.38631010055542, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si2Ni
hard_negative
false
null
0
0
-0.344434
true
[ "metallic" ]
null
mp-22912
[ "Bi", "Np" ]
[ 93, 93, 93, 93, 83, 83, 83, 83 ]
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": 6.369999885559082, "b": 6.369999885559082, "c": 6.369999885559082, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpBi
hard_negative
false
null
0
0.08883
0.08883
true
[ "metallic" ]
null
mp-22916
[ "Na", "Br" ]
[ 11, 11, 11, 11, 35, 35, 35, 35 ]
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": 5.923084735870361, "b": 5.923084735870361, "c": 5.923084735870361, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaBr
general_inorganic
false
null
4.0895
0
-1.835072
false
[ "halide" ]
null
mp-22919
[ "Ag", "I" ]
[ 47, 47, 47, 47, 53, 53, 53, 53 ]
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": 6.169000148773193, "b": 6.169000148773193, "c": 6.169000148773193, "alpha": 90, "beta": 90, "gamma": 90 }
225
AgI
general_inorganic
false
null
0.7684
0.095017
-0.372743
false
[ "halide" ]
null
mp-22921
[ "Tb", "Bi" ]
[ 65, 65, 65, 65, 83, 83, 83, 83 ]
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": 6.334841728210449, "b": 6.334841728210449, "c": 6.334841728210449, "alpha": 90, "beta": 90, "gamma": 90 }
225
TbBi
hard_negative
false
null
0
0
-1.101743
true
[ "metallic" ]
null
mp-22922
[ "Cl", "Ag" ]
[ 47, 47, 47, 47, 17, 17, 17, 17 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.545325756072998, "b": 5.545325756072998, "c": 5.545325756072998, "alpha": 90, "beta": 90, "gamma": 90 }
225
AgCl
general_inorganic
false
null
0.9522
0
-0.56844
false
[ "halide" ]
null
mp-22926
[ "La", "Bi" ]
[ 57, 57, 57, 57, 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": 6.663195610046387, "b": 6.663195610046387, "c": 6.663195610046387, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaBi
hard_negative
false
null
0
0
-1.294214
true
[ "metallic" ]
null
mp-2302
[ "As", "Rh" ]
[ 33, 33, 33, 33, 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 ], [ 0.75, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.6974897384643555, "b": 5.6974897384643555, "c": 5.6974897384643555, "alpha": 90, "beta": 90, "gamma": 90 }
225
AsRh2
hard_negative
false
null
0
0
-0.529835
true
[ "metallic" ]
null
mp-2306
[ "Mg", "La" ]
[ 57, 57, 57, 57, 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, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ] ]
{ "a": 7.475708961486816, "b": 7.475708961486816, "c": 7.475708961486816, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaMg3
hard_negative
false
null
0
0
-0.109873
true
[ "metallic" ]
null
mp-23171
[ "Pr", "Bi" ]
[ 59, 59, 59, 59, 83, 83, 83, 83 ]
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": 6.563364028930664, "b": 6.563364028930664, "c": 6.563364028930664, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrBi
hard_negative
false
null
0
0
-1.182174
true
[ "metallic" ]
null
mp-23209
[ "Cl", "Sr" ]
[ 38, 38, 38, 38, 17, 17, 17, 17, 17, 17, 17, 17 ]
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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 6.999494552612305, "b": 6.999494552612305, "c": 6.999494552612305, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrCl2
general_inorganic
false
null
5.5675
0
-2.750093
false
[ "halide" ]
null
mp-23222
[ "Li", "Bi" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 83, 83, 83, 83 ]
16
2
[ [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 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": 6.69099235534668, "b": 6.69099235534668, "c": 6.69099235534668, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Bi
general_inorganic
true
12
0.3429
0
-0.627829
false
[ "li" ]
null
mp-23234
[ "Tm", "Bi" ]
[ 69, 69, 69, 69, 83, 83, 83, 83 ]
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": 6.240084171295166, "b": 6.240084171295166, "c": 6.240084171295166, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmBi
hard_negative
false
null
0
0
-0.986394
true
[ "metallic" ]
null
mp-23241
[ "Y", "Bi" ]
[ 39, 39, 39, 39, 83, 83, 83, 83 ]
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": 6.330164909362793, "b": 6.330164909362793, "c": 6.330164909362793, "alpha": 90, "beta": 90, "gamma": 90 }
225
YBi
hard_negative
false
null
0
0
-1.098986
true
[ "metallic" ]
null
mp-23245
[ "Er", "Bi" ]
[ 68, 68, 68, 68, 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": 6.26099157333374, "b": 6.26099157333374, "c": 6.26099157333374, "alpha": 90, "beta": 90, "gamma": 90 }
225
ErBi
hard_negative
false
null
0
0
-1.009372
true
[ "metallic" ]
null
mp-23251
[ "K", "Br" ]
[ 19, 19, 19, 19, 35, 35, 35, 35 ]
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": 6.589081764221191, "b": 6.589081764221191, "c": 6.589081764221191, "alpha": 90, "beta": 90, "gamma": 90 }
225
KBr
general_inorganic
false
null
4.3224
0
-2.018192
false
[ "halide" ]
null
mp-23259
[ "Li", "Br" ]
[ 3, 3, 3, 3, 35, 35, 35, 35 ]
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": 5.445381164550781, "b": 5.445381164550781, "c": 5.445381164550781, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiBr
electrolyte_relevant
true
4
4.9234
0.009896
-1.825999
false
[ "li", "halide", "electrolyte_candidate" ]
null
mp-23268
[ "Na", "I" ]
[ 11, 11, 11, 11, 53, 53, 53, 53 ]
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": 6.437313556671143, "b": 6.437313556671143, "c": 6.437313556671143, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaI
general_inorganic
false
null
3.5687
0
-1.450042
false
[ "halide" ]
null
mp-23285
[ "Ce", "Bi" ]
[ 58, 58, 58, 58, 83, 83, 83, 83 ]
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": 6.601795673370361, "b": 6.601795673370361, "c": 6.601795673370361, "alpha": 90, "beta": 90, "gamma": 90 }
225
CeBi
hard_negative
false
null
0
0
-1.166013
true
[ "metallic" ]
null
mp-23300
[ "Nd", "Bi" ]
[ 60, 60, 60, 60, 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": 6.513957500457764, "b": 6.513957500457764, "c": 6.513957500457764, "alpha": 90, "beta": 90, "gamma": 90 }
225
NdBi
hard_negative
false
null
0
0
-0.942022
true
[ "metallic" ]
null
mp-23304
[ "Rb", "Bi" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 83, 83, 83, 83 ]
16
2
[ [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.016716003417969, "b": 9.016716003417969, "c": 9.016716003417969, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Bi
hard_negative
false
null
0
0.01343
-0.305715
true
[ "metallic" ]
null
mp-2343
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 50, 50, 50, 50 ]
12
2
[ [ 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 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.760307312011719, "b": 6.760307312011719, "c": 6.760307312011719, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mg2Sn
hard_negative
false
null
0
0
-0.167099
true
[ "metallic" ]
null
mp-2350
[ "S", "La" ]
[ 57, 57, 57, 57, 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": 5.883195400238037, "b": 5.883195400238037, "c": 5.883195400238037, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaS
hard_negative
false
null
0
0
-2.430412
true
[ "sulfide", "metallic" ]
null
mp-2364
[ "O", "Pa" ]
[ 91, 91, 91, 91, 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 ], [ 0.75, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.4342145919799805, "b": 5.4342145919799805, "c": 5.4342145919799805, "alpha": 90, "beta": 90, "gamma": 90 }
225
PaO2
hard_negative
false
null
0
0
-4.022622
true
[ "oxide", "metallic" ]
null
mp-237
[ "Te", "Tm" ]
[ 69, 69, 69, 69, 52, 52, 52, 52 ]
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": 6.056002140045166, "b": 6.056002140045166, "c": 6.056002140045166, "alpha": 90, "beta": 90, "gamma": 90 }
225
TmTe
hard_negative
false
null
0
0.038291
-1.369223
true
[ "metallic" ]
null
mp-23722
[ "H", "Cl" ]
[ 1, 1, 1, 1, 17, 17, 17, 17 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 4.530611991882324, "b": 4.530611991882324, "c": 4.530611991882324, "alpha": 90, "beta": 90, "gamma": 90 }
225
HCl
hard_negative
false
null
0
1.279298
0.464806
true
[ "halide", "metallic" ]
null
mp-2379
[ "Si", "Co" ]
[ 27, 27, 27, 27, 14, 14, 14, 14, 14, 14, 14, 14 ]
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 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ] ]
{ "a": 5.312839508056641, "b": 5.312839508056641, "c": 5.312839508056641, "alpha": 90, "beta": 90, "gamma": 90 }
225
CoSi2
hard_negative
false
null
0
0
-0.411078
true
[ "metallic" ]
null
mp-2384
[ "P", "La" ]
[ 57, 57, 57, 57, 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": 6.066500663757324, "b": 6.066500663757324, "c": 6.066500663757324, "alpha": 90, "beta": 90, "gamma": 90 }
225
LaP
hard_negative
false
null
0
0
-1.816091
true
[ "metallic" ]
null
mp-23870
[ "H", "Na" ]
[ 11, 11, 11, 11, 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": 4.772843360900879, "b": 4.772843360900879, "c": 4.772843360900879, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaH
general_inorganic
false
null
3.7666
0
-0.292903
false
null
null
mp-2388
[ "Cd", "Te" ]
[ 48, 48, 48, 48, 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": 6.1331281661987305, "b": 6.1331281661987305, "c": 6.1331281661987305, "alpha": 90, "beta": 90, "gamma": 90 }
225
CdTe
hard_negative
false
null
0
0.173273
-0.387467
true
[ "metallic" ]
null
mp-23903
[ "H", "Br" ]
[ 1, 1, 1, 1, 35, 35, 35, 35 ]
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": 4.89164400100708, "b": 4.89164400100708, "c": 4.89164400100708, "alpha": 90, "beta": 90, "gamma": 90 }
225
HBr
hard_negative
false
null
0
1.137217
0.619884
true
[ "halide", "metallic" ]
null
mp-24084
[ "H", "K" ]
[ 19, 19, 19, 19, 1, 1, 1, 1 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.672497749328613, "b": 5.672497749328613, "c": 5.672497749328613, "alpha": 90, "beta": 90, "gamma": 90 }
225
KH
general_inorganic
false
null
3.4331
0
-0.289572
false
null
null
mp-24092
[ "H", "Gd" ]
[ 64, 64, 64, 64, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.2883710861206055, "b": 5.2883710861206055, "c": 5.2883710861206055, "alpha": 90, "beta": 90, "gamma": 90 }
225
GdH2
hard_negative
false
null
0
0
-0.738398
true
[ "metallic" ]
null
mp-24095
[ "H", "Pr" ]
[ 59, 59, 59, 59, 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 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ] ]
{ "a": 5.553400993347168, "b": 5.553400993347168, "c": 5.553400993347168, "alpha": 90, "beta": 90, "gamma": 90 }
225
PrH2
hard_negative
false
null
0
0
-0.717115
true
[ "metallic" ]
null
mp-24096
[ "H", "Nd" ]
[ 60, 60, 60, 60, 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 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ] ]
{ "a": 5.4882636070251465, "b": 5.4882636070251465, "c": 5.4882636070251465, "alpha": 90, "beta": 90, "gamma": 90 }
225
NdH2
hard_negative
false
null
0
0
-0.73695
true
[ "metallic" ]
null
mp-241
[ "F", "Cd" ]
[ 48, 48, 48, 48, 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": 5.401037693023682, "b": 5.401037693023682, "c": 5.401037693023682, "alpha": 90, "beta": 90, "gamma": 90 }
225
CdF2
general_inorganic
false
null
2.8977
0
-2.457566
false
[ "halide" ]
null
mp-24147
[ "H", "Ac" ]
[ 89, 89, 89, 89, 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 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ] ]
{ "a": 5.916410446166992, "b": 5.916410446166992, "c": 5.916410446166992, "alpha": 90, "beta": 90, "gamma": 90 }
225
AcH2
hard_negative
false
null
0
0
-0.684334
true
[ "metallic" ]
null
mp-24151
[ "H", "Dy" ]
[ 66, 66, 66, 66, 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 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ] ]
{ "a": 5.179116249084473, "b": 5.179116249084473, "c": 5.179116249084473, "alpha": 90, "beta": 90, "gamma": 90 }
225
DyH2
hard_negative
false
null
0
0
-0.801222
true
[ "metallic" ]
null
mp-24152
[ "H", "Ho" ]
[ 67, 67, 67, 67, 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 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 5.139245510101318, "b": 5.139245510101318, "c": 5.139245510101318, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoH2
hard_negative
false
null
0
0
-0.799699
true
[ "metallic" ]
null