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-862899
[ "Cd", "Pm" ]
[ 61, 61, 61, 61, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 7.220722675323486, "b": 7.220722675323486, "c": 7.220722675323486, "alpha": 90, "beta": 90, "gamma": 90 }
225
PmCd3
hard_negative
false
null
0
0
-0.348576
true
[ "metallic" ]
null
mp-862910
[ "H", "Pm" ]
[ 61, 61, 61, 61, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 5.35995626449585, "b": 5.35995626449585, "c": 5.35995626449585, "alpha": 90, "beta": 90, "gamma": 90 }
225
PmH3
hard_negative
false
null
0
0
-0.63049
true
[ "metallic" ]
null
mp-864613
[ "Au", "Np" ]
[ 93, 93, 93, 93, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0.5 ] ]
{ "a": 6.952686786651611, "b": 6.952686786651611, "c": 6.952686786651611, "alpha": 90, "beta": 90, "gamma": 90 }
225
NpAu3
hard_negative
false
null
0
0
-0.443337
true
[ "metallic" ]
null
mp-864634
[ "Cd", "Eu" ]
[ 63, 63, 63, 63, 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 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0, 0.5 ] ]
{ "a": 7.321797847747803, "b": 7.321797847747803, "c": 7.321797847747803, "alpha": 90, "beta": 90, "gamma": 90 }
225
EuCd3
hard_negative
false
null
0
0.019843
-0.303323
true
[ "metallic" ]
null
mp-864984
[ "V", "Mn" ]
[ 25, 25, 25, 25, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23 ]
16
2
[ [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.824314117431641, "b": 5.824314117431641, "c": 5.824314117431641, "alpha": 90, "beta": 90, "gamma": 90 }
225
MnV3
hard_negative
false
null
0
0.018974
-0.080096
true
[ "metallic" ]
null
mp-865027
[ "Mn", "Ge" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 32, 32, 32, 32 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.764866352081299, "b": 5.764866352081299, "c": 5.764866352081299, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mn3Ge
hard_negative
false
null
0
0
-0.075111
true
[ "metallic" ]
null
mp-865077
[ "Na", "Cd" ]
[ 11, 11, 11, 11, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 7.0788187980651855, "b": 7.0788187980651855, "c": 7.0788187980651855, "alpha": 90, "beta": 90, "gamma": 90 }
225
NaCd3
hard_negative
false
null
0
0.001591
-0.043357
true
[ "metallic" ]
null
mp-865176
[ "Cu", "Hf" ]
[ 72, 72, 72, 72, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.104482173919678, "b": 6.104482173919678, "c": 6.104482173919678, "alpha": 90, "beta": 90, "gamma": 90 }
225
HfCu3
hard_negative
false
null
0
0.073998
-0.088265
true
[ "metallic" ]
null
mp-865366
[ "Cd", "Yb" ]
[ 70, 70, 70, 70, 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 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.054561614990234, "b": 7.054561614990234, "c": 7.054561614990234, "alpha": 90, "beta": 90, "gamma": 90 }
225
YbCd3
hard_negative
false
null
0
0.022814
-0.254332
true
[ "metallic" ]
null
mp-865376
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 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 ], [ 0.75, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ] ]
{ "a": 7.299565315246582, "b": 7.299565315246582, "c": 7.299565315246582, "alpha": 90, "beta": 90, "gamma": 90 }
225
YMg3
hard_negative
false
null
0
0
-0.057497
true
[ "metallic" ]
null
mp-865382
[ "V", "Ru" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 44, 44, 44, 44 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.9533610343933105, "b": 5.9533610343933105, "c": 5.9533610343933105, "alpha": 90, "beta": 90, "gamma": 90 }
225
V3Ru
hard_negative
false
null
0
0
-0.316692
true
[ "metallic" ]
null
mp-865385
[ "V", "Re" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 75, 75, 75, 75 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 6.002897262573242, "b": 6.002897262573242, "c": 6.002897262573242, "alpha": 90, "beta": 90, "gamma": 90 }
225
V3Re
hard_negative
false
null
0
0
-0.308773
true
[ "metallic" ]
null
mp-865858
[ "Au", "Pa" ]
[ 91, 91, 91, 91, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 6.895811080932617, "b": 6.895811080932617, "c": 6.895811080932617, "alpha": 90, "beta": 90, "gamma": 90 }
225
PaAu3
hard_negative
false
null
0
0.040539
-0.427649
true
[ "metallic" ]
null
mp-865875
[ "Li", "Ag" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 47, 47, 47, 47 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.403900146484375, "b": 6.403900146484375, "c": 6.403900146484375, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Ag
hard_negative
true
12
0
0
-0.122345
true
[ "li", "metallic" ]
null
mp-865899
[ "Ti", "Os" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 76, 76, 76, 76 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.317937850952148, "b": 6.317937850952148, "c": 6.317937850952148, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ti3Os
hard_negative
false
null
0
0
-0.4405
true
[ "metallic" ]
null
mp-865907
[ "Li", "Zn" ]
[ 3, 3, 3, 3, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 6.022222518920898, "b": 6.022222518920898, "c": 6.022222518920898, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiZn3
hard_negative
true
4
0
0
-0.164605
true
[ "li", "metallic" ]
null
mp-866121
[ "V", "Os" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 76, 76, 76, 76 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.97122859954834, "b": 5.97122859954834, "c": 5.97122859954834, "alpha": 90, "beta": 90, "gamma": 90 }
225
V3Os
hard_negative
false
null
0
0
-0.418879
true
[ "metallic" ]
null
mp-866134
[ "V", "Fe" ]
[ 23, 23, 23, 23, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]
16
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0.5 ] ]
{ "a": 5.785005569458008, "b": 5.785005569458008, "c": 5.785005569458008, "alpha": 90, "beta": 90, "gamma": 90 }
225
VFe3
hard_negative
false
null
0
0
-0.128307
true
[ "metallic" ]
null
mp-866172
[ "Mg", "Ho" ]
[ 67, 67, 67, 67, 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 ], [ 0.75, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ] ]
{ "a": 7.261518955230713, "b": 7.261518955230713, "c": 7.261518955230713, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoMg3
hard_negative
false
null
0
0
-0.038684
true
[ "metallic" ]
null
mp-867158
[ "Cd", "Sm" ]
[ 62, 62, 62, 62, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 7.200046539306641, "b": 7.200046539306641, "c": 7.200046539306641, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmCd3
hard_negative
false
null
0
0.001982
-0.266571
true
[ "metallic" ]
null
mp-867226
[ "Li", "In" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 49, 49, 49, 49 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.58693790435791, "b": 6.58693790435791, "c": 6.58693790435791, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3In
hard_negative
true
12
0
0.005151
-0.299055
true
[ "li", "metallic" ]
null
mp-867227
[ "Li", "Pt" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 78, 78, 78, 78 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.014812469482422, "b": 6.014812469482422, "c": 6.014812469482422, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Pt
hard_negative
true
12
0
0.024065
-0.433076
true
[ "li", "metallic" ]
null
mp-867262
[ "Sc", "Tc" ]
[ 21, 21, 21, 21, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 6.247971057891846, "b": 6.247971057891846, "c": 6.247971057891846, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScTc3
hard_negative
false
null
0
0.115369
-0.113407
true
[ "metallic" ]
null
mp-867342
[ "Li", "Ge" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 32, 32, 32, 32 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.162630081176758, "b": 6.162630081176758, "c": 6.162630081176758, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Ge
hard_negative
true
12
0
0.008542
-0.327367
true
[ "li", "metallic" ]
null
mp-867343
[ "Li", "Cd" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 48, 48, 48, 48 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.612387657165527, "b": 6.612387657165527, "c": 6.612387657165527, "alpha": 90, "beta": 90, "gamma": 90 }
225
Li3Cd
hard_negative
true
12
0
0.006007
-0.175376
true
[ "li", "metallic" ]
null
mp-867857
[ "H", "Sm" ]
[ 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ] ]
{ "a": 5.317740440368652, "b": 5.317740440368652, "c": 5.317740440368652, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmH3
hard_negative
false
null
0
0.060532
-0.627338
true
[ "metallic" ]
null
mp-8772
[ "B", "Sc" ]
[ 21, 21, 21, 21, 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 ], [ 0.8306823968887329, 0.6693176031112671, 0 ], [ 0.1693175882101059, 0.3306823968887329, 0 ], [ 0, 0.3306823968887329, 0.1693175882101059 ], [ 0, 0.3306823968887329, 0.8306823968887329 ], [ 0.1693175882101059, 0.6693176031112671, 0 ], [ 0.8306823968887329, 0.3306823968887329, 0 ], [ 0.1693175882101059, 0.5, 0.1693175882101059 ], [ 0.1693175882101059, 0.5, 0.8306823968887329 ], [ 0, 0.6693176031112671, 0.1693175882101059 ], [ 0.8306823968887329, 0.5, 0.8306823968887329 ], [ 0.8306823968887329, 0.5, 0.1693175882101059 ], [ 0, 0.6693176031112671, 0.8306823968887329 ], [ 0.8306823968887329, 0.1693175882101059, 0.5 ], [ 0.1693175882101059, 0.8306823968887329, 0.5 ], [ 0, 0.8306823968887329, 0.6693176031112671 ], [ 0, 0.8306823968887329, 0.3306823968887329 ], [ 0.1693175882101059, 0.1693175882101059, 0.5 ], [ 0.8306823968887329, 0.8306823968887329, 0.5 ], [ 0.1693175882101059, 0, 0.6693176031112671 ], [ 0.1693175882101059, 0, 0.3306823968887329 ], [ 0, 0.1693175882101059, 0.6693176031112671 ], [ 0.8306823968887329, 0, 0.3306823968887329 ], [ 0.8306823968887329, 0, 0.6693176031112671 ], [ 0, 0.1693175882101059, 0.3306823968887329 ], [ 0.3306823968887329, 0.6693176031112671, 0.5 ], [ 0.6693176031112671, 0.3306823968887329, 0.5 ], [ 0.5, 0.3306823968887329, 0.6693176031112671 ], [ 0.5, 0.3306823968887329, 0.3306823968887329 ], [ 0.6693176031112671, 0.6693176031112671, 0.5 ], [ 0.3306823968887329, 0.3306823968887329, 0.5 ], [ 0.6693176031112671, 0.5, 0.6693176031112671 ], [ 0.6693176031112671, 0.5, 0.3306823968887329 ], [ 0.5, 0.6693176031112671, 0.6693176031112671 ], [ 0.3306823968887329, 0.5, 0.3306823968887329 ], [ 0.3306823968887329, 0.5, 0.6693176031112671 ], [ 0.5, 0.6693176031112671, 0.3306823968887329 ], [ 0.3306823968887329, 0.1693175882101059, 0 ], [ 0.6693176031112671, 0.8306823968887329, 0 ], [ 0.5, 0.8306823968887329, 0.1693175882101059 ], [ 0.5, 0.8306823968887329, 0.8306823968887329 ], [ 0.6693176031112671, 0.1693175882101059, 0 ], [ 0.3306823968887329, 0.8306823968887329, 0 ], [ 0.6693176031112671, 0, 0.1693175882101059 ], [ 0.6693176031112671, 0, 0.8306823968887329 ], [ 0.5, 0.1693175882101059, 0.1693175882101059 ], [ 0.3306823968887329, 0, 0.8306823968887329 ], [ 0.3306823968887329, 0, 0.1693175882101059 ], [ 0.5, 0.1693175882101059, 0.8306823968887329 ] ]
{ "a": 7.404112815856934, "b": 7.404112815856934, "c": 7.404112815856934, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScB12
hard_negative
false
null
0
0
-0.219516
true
[ "metallic" ]
null
mp-883
[ "N", "Ho" ]
[ 67, 67, 67, 67, 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": 4.855206489562988, "b": 4.855206489562988, "c": 4.855206489562988, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoN
hard_negative
false
null
0.0875
0
-2.059664
false
null
null
mp-8860
[ "Na", "As" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 33, 33, 33, 33 ]
16
2
[ [ 0.25, 0.75, 0.25 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.075202465057373, "b": 7.075202465057373, "c": 7.075202465057373, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3As
general_inorganic
false
null
0.1167
0.042532
-0.510441
false
null
null
mp-910
[ "C", "Nb" ]
[ 41, 41, 41, 41, 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": 4.508090972900391, "b": 4.508090972900391, "c": 4.508090972900391, "alpha": 90, "beta": 90, "gamma": 90 }
225
NbC
hard_negative
false
null
0
0.029839
-0.535805
true
[ "metallic" ]
null
mp-919
[ "Te", "Ho" ]
[ 67, 67, 67, 67, 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": 6.111439228057861, "b": 6.111439228057861, "c": 6.111439228057861, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoTe
hard_negative
false
null
0
0
-1.451688
true
[ "metallic" ]
null
mp-925
[ "N", "V" ]
[ 23, 23, 23, 23, 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": 4.124929904937744, "b": 4.124929904937744, "c": 4.124929904937744, "alpha": 90, "beta": 90, "gamma": 90 }
225
VN
hard_negative
false
null
0
0.190105
-1.162423
true
[ "metallic" ]
null
mp-926
[ "P", "Pu" ]
[ 94, 94, 94, 94, 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": 5.703384876251221, "b": 5.703384876251221, "c": 5.703384876251221, "alpha": 90, "beta": 90, "gamma": 90 }
225
PuP
hard_negative
false
null
0
0
-1.541023
true
[ "metallic" ]
null
mp-930
[ "P", "Zr" ]
[ 40, 40, 40, 40, 15, 15, 15, 15 ]
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": 5.291733264923096, "b": 5.291733264923096, "c": 5.291733264923096, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZrP
hard_negative
false
null
0
0.042367
-1.330651
true
[ "metallic" ]
null
mp-931
[ "P", "Th" ]
[ 90, 90, 90, 90, 15, 15, 15, 15 ]
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": 5.867430686950684, "b": 5.867430686950684, "c": 5.867430686950684, "alpha": 90, "beta": 90, "gamma": 90 }
225
ThP
hard_negative
false
null
0
0
-1.731014
true
[ "metallic" ]
null
mp-933
[ "As", "Y" ]
[ 39, 39, 39, 39, 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": 5.825876235961914, "b": 5.825876235961914, "c": 5.825876235961914, "alpha": 90, "beta": 90, "gamma": 90 }
225
YAs
hard_negative
false
null
0
0
-1.818117
true
[ "metallic" ]
null
mp-940
[ "N", "Gd" ]
[ 64, 64, 64, 64, 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": 4.976906776428223, "b": 4.976906776428223, "c": 4.976906776428223, "alpha": 90, "beta": 90, "gamma": 90 }
225
GdN
hard_negative
false
null
0
0
-1.815182
true
[ "metallic" ]
null
mp-948
[ "Zn", "Te" ]
[ 30, 30, 30, 30, 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": 5.770512104034424, "b": 5.770512104034424, "c": 5.770512104034424, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnTe
hard_negative
false
null
0
0.288552
-0.395611
true
[ "metallic" ]
null
mp-957
[ "Se", "Hg" ]
[ 80, 80, 80, 80, 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": 5.8092241287231445, "b": 5.8092241287231445, "c": 5.8092241287231445, "alpha": 90, "beta": 90, "gamma": 90 }
225
HgSe
hard_negative
false
null
0
0.151437
-0.085484
true
[ "metallic" ]
null
mp-971
[ "O", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 8, 8, 8, 8 ]
12
2
[ [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 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": 6.375977039337158, "b": 6.375977039337158, "c": 6.375977039337158, "alpha": 90, "beta": 90, "gamma": 90 }
225
K2O
general_inorganic
false
null
1.7072
0
-1.233878
false
[ "oxide" ]
null
mp-971701
[ "Zn", "As" ]
[ 30, 30, 30, 30, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.689608097076416, "b": 6.689608097076416, "c": 6.689608097076416, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnAs3
hard_negative
false
null
0
0.477296
0.365553
true
[ "metallic" ]
null
mp-971744
[ "Co", "Zn" ]
[ 30, 30, 30, 30, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 5.689258098602295, "b": 5.689258098602295, "c": 5.689258098602295, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnCo3
hard_negative
false
null
0
0.075706
0.059096
true
[ "metallic" ]
null
mp-971750
[ "Ir", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 77, 77, 77, 77 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.264502048492432, "b": 7.264502048492432, "c": 7.264502048492432, "alpha": 90, "beta": 90, "gamma": 90 }
225
Tl3Ir
hard_negative
false
null
0
0.522892
0.522892
true
[ "metallic" ]
null
mp-971752
[ "Cr", "Zn" ]
[ 30, 30, 30, 30, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 5.935088157653809, "b": 5.935088157653809, "c": 5.935088157653809, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnCr3
hard_negative
false
null
0
0.233136
0.233136
true
[ "metallic" ]
null
mp-971757
[ "Zn", "Hg" ]
[ 30, 30, 30, 30, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.4170122146606445, "b": 7.4170122146606445, "c": 7.4170122146606445, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnHg3
hard_negative
false
null
0
0.121756
0.121756
true
[ "metallic" ]
null
mp-971763
[ "Zn", "Sb" ]
[ 30, 30, 30, 30, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 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": 7.341744422912598, "b": 7.341744422912598, "c": 7.341744422912598, "alpha": 90, "beta": 90, "gamma": 90 }
225
ZnSb3
hard_negative
false
null
0
0.433475
0.402751
true
[ "metallic" ]
null
mp-971826
[ "H", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 1, 1, 1, 1 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.474949836730957, "b": 7.474949836730957, "c": 7.474949836730957, "alpha": 90, "beta": 90, "gamma": 90 }
225
Tl3H
hard_negative
false
null
0
0.408598
0.408598
true
[ "metallic" ]
null
mp-971944
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 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, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ] ]
{ "a": 7.6885504722595215, "b": 7.6885504722595215, "c": 7.6885504722595215, "alpha": 90, "beta": 90, "gamma": 90 }
225
SrMg3
hard_negative
false
null
0
0.076867
-0.000067
true
[ "metallic" ]
null
mp-972
[ "Mn", "Se" ]
[ 25, 25, 25, 25, 34, 34, 34, 34 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.468583106994629, "b": 5.468583106994629, "c": 5.468583106994629, "alpha": 90, "beta": 90, "gamma": 90 }
225
MnSe
hard_negative
false
null
0
0.022097
-0.927805
true
[ "metallic" ]
null
mp-972048
[ "Zn", "Mo" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 42, 42, 42, 42 ]
28
2
[ [ 0.25, 0.25, 0 ], [ 0.25, 0, 0.25 ], [ 0.25, 0.25, 0.5 ], [ 0.25, 0, 0.75 ], [ 0, 0.25, 0.25 ], [ 0, 0.25, 0.75 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.5, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.25, 0.5, 0.25 ], [ 0, 0.75, 0.75 ], [ 0, 0.75, 0.25 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0, 0.75 ], [ 0.75, 0.25, 0 ], [ 0.75, 0, 0.25 ], [ 0.5, 0.25, 0.75 ], [ 0.5, 0.25, 0.25 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.5, 0.25 ], [ 0.75, 0.75, 0.5 ], [ 0.75, 0.5, 0.75 ], [ 0.5, 0.75, 0.25 ], [ 0.5, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 7.627435207366943, "b": 7.627435207366943, "c": 7.627435207366943, "alpha": 90, "beta": 90, "gamma": 90 }
225
Zn6Mo
hard_negative
false
null
0
0
-0.03451
true
[ "metallic" ]
null
mp-972071
[ "V", "Mo" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 42, 42, 42, 42 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.0481743812561035, "b": 6.0481743812561035, "c": 6.0481743812561035, "alpha": 90, "beta": 90, "gamma": 90 }
225
V3Mo
hard_negative
false
null
0
0
-0.058626
true
[ "metallic" ]
null
mp-972082
[ "Si", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 14, 14, 14, 14 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 7.604795932769775, "b": 7.604795932769775, "c": 7.604795932769775, "alpha": 90, "beta": 90, "gamma": 90 }
225
Tl3Si
hard_negative
false
null
0
0.361465
0.361465
true
[ "metallic" ]
null
mp-972237
[ "H", "Tc" ]
[ 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 1, 1, 1, 1 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.91156005859375, "b": 5.91156005859375, "c": 5.91156005859375, "alpha": 90, "beta": 90, "gamma": 90 }
225
Tc3H
hard_negative
false
null
0
0.669642
0.624494
true
[ "metallic" ]
null
mp-972456
[ "V", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 23, 23, 23, 23 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.723293781280518, "b": 7.723293781280518, "c": 7.723293781280518, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sm3V
hard_negative
false
null
0
0.36658
0.36658
true
[ "metallic" ]
null
mp-972514
[ "Sm", "Ta" ]
[ 62, 62, 62, 62, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.912377834320068, "b": 6.912377834320068, "c": 6.912377834320068, "alpha": 90, "beta": 90, "gamma": 90 }
225
SmTa3
hard_negative
false
null
0
0.480529
0.480529
true
[ "metallic" ]
null
mp-972741
[ "Si", "P" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 15, 15, 15, 15 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.147265911102295, "b": 6.147265911102295, "c": 6.147265911102295, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3P
hard_negative
false
null
0
0.663549
0.578568
true
[ "metallic" ]
null
mp-972751
[ "Si", "Ge" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 32, 32, 32, 32 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.334325790405273, "b": 6.334325790405273, "c": 6.334325790405273, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3Ge
hard_negative
false
null
0
0.580803
0.580803
true
[ "metallic" ]
null
mp-972752
[ "Si", "As" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 33, 33, 33, 33 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.377476215362549, "b": 6.377476215362549, "c": 6.377476215362549, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3As
hard_negative
false
null
0
0.601617
0.541774
true
[ "metallic" ]
null
mp-972767
[ "F", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 9, 9, 9, 9 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.980363845825195, "b": 5.980363845825195, "c": 5.980363845825195, "alpha": 90, "beta": 90, "gamma": 90 }
225
Si3F
hard_negative
false
null
0
0.786198
-0.247231
true
[ "halide", "metallic" ]
null
mp-972837
[ "Si", "Bi" ]
[ 14, 14, 14, 14, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.647240161895752, "b": 7.647240161895752, "c": 7.647240161895752, "alpha": 90, "beta": 90, "gamma": 90 }
225
SiBi3
hard_negative
false
null
0
0.451672
0.451672
true
[ "metallic" ]
null
mp-972965
[ "F", "Gd" ]
[ 64, 64, 64, 64, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 5.598269939422607, "b": 5.598269939422607, "c": 5.598269939422607, "alpha": 90, "beta": 90, "gamma": 90 }
225
GdF3
general_inorganic
false
null
2.8622
0
-4.156635
false
[ "halide" ]
null
mp-973053
[ "H", "Sc" ]
[ 21, 21, 21, 21, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.760805130004883, "b": 4.760805130004883, "c": 4.760805130004883, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScH3
hard_negative
false
null
0
0.075064
-0.478507
true
[ "metallic" ]
null
mp-973100
[ "Sc", "Cu" ]
[ 21, 21, 21, 21, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
2
[ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ] ]
{ "a": 6.066944599151611, "b": 6.066944599151611, "c": 6.066944599151611, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScCu3
hard_negative
false
null
0
0.049173
-0.128139
true
[ "metallic" ]
null
mp-973143
[ "Sc", "Zn" ]
[ 21, 21, 21, 21, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ] ]
{ "a": 6.3127760887146, "b": 6.3127760887146, "c": 6.3127760887146, "alpha": 90, "beta": 90, "gamma": 90 }
225
ScZn3
hard_negative
false
null
0
0.019244
-0.29389
true
[ "metallic" ]
null
mp-973149
[ "Al", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 13, 13, 13, 13 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ] ]
{ "a": 5.716055870056152, "b": 5.716055870056152, "c": 5.716055870056152, "alpha": 90, "beta": 90, "gamma": 90 }
225
Mn3Al
hard_negative
false
null
0
0.068996
-0.067147
true
[ "metallic" ]
null
mp-973203
[ "Mo", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 42, 42, 42, 42 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.094895839691162, "b": 7.094895839691162, "c": 7.094895839691162, "alpha": 90, "beta": 90, "gamma": 90 }
225
Sb3Mo
hard_negative
false
null
0
0.570997
0.570997
true
[ "metallic" ]
null
mp-973265
[ "K", "Zr" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 40, 40, 40, 40 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.33516788482666, "b": 9.33516788482666, "c": 9.33516788482666, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Zr
hard_negative
false
null
0
0.978227
0.978227
true
[ "metallic" ]
null
mp-973278
[ "K", "Sr" ]
[ 19, 19, 19, 19, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 9.790661811828613, "b": 9.790661811828613, "c": 9.790661811828613, "alpha": 90, "beta": 90, "gamma": 90 }
225
KSr3
hard_negative
false
null
0
0.108587
0.108587
true
[ "metallic" ]
null
mp-973353
[ "Sb", "Pt" ]
[ 51, 51, 51, 51, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.515275955200195, "b": 6.515275955200195, "c": 6.515275955200195, "alpha": 90, "beta": 90, "gamma": 90 }
225
SbPt3
hard_negative
false
null
0
0.171485
-0.077054
true
[ "metallic" ]
null
mp-973402
[ "Pd", "Sb" ]
[ 51, 51, 51, 51, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.38775634765625, "b": 6.38775634765625, "c": 6.38775634765625, "alpha": 90, "beta": 90, "gamma": 90 }
225
SbPd3
hard_negative
false
null
0
0.049276
-0.369998
true
[ "metallic" ]
null
mp-973444
[ "K", "V" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 23, 23, 23, 23 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.217794418334961, "b": 9.217794418334961, "c": 9.217794418334961, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3V
hard_negative
false
null
0
0.882871
0.882871
true
[ "metallic" ]
null
mp-973446
[ "K", "W" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 74, 74, 74, 74 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.022600173950195, "b": 9.022600173950195, "c": 9.022600173950195, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3W
hard_negative
false
null
0
1.501555
1.501555
true
[ "metallic" ]
null
mp-973528
[ "Si", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 14, 14, 14, 14 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.543487548828125, "b": 8.543487548828125, "c": 8.543487548828125, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Si
hard_negative
false
null
0
0.333437
0.264783
true
[ "metallic" ]
null
mp-973533
[ "Fe", "Ag" ]
[ 26, 26, 26, 26, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.467318058013916, "b": 6.467318058013916, "c": 6.467318058013916, "alpha": 90, "beta": 90, "gamma": 90 }
225
FeAg3
hard_negative
false
null
0
0.354558
0.354558
true
[ "metallic" ]
null
mp-973535
[ "K", "Sc" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 21, 21, 21, 21 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.534257888793945, "b": 9.534257888793945, "c": 9.534257888793945, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Sc
hard_negative
false
null
0
0.614961
0.614961
true
[ "metallic" ]
null
mp-973557
[ "Fe", "Au" ]
[ 26, 26, 26, 26, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
16
2
[ [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.485846042633057, "b": 6.485846042633057, "c": 6.485846042633057, "alpha": 90, "beta": 90, "gamma": 90 }
225
FeAu3
hard_negative
false
null
0
0.153674
0.153674
true
[ "metallic" ]
null
mp-973614
[ "K", "Sn" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 50, 50, 50, 50 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.881919860839844, "b": 8.881919860839844, "c": 8.881919860839844, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Sn
hard_negative
false
null
0
0.115776
-0.024723
true
[ "metallic" ]
null
mp-973622
[ "K", "Sr" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 38, 38, 38, 38 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.331711769104004, "b": 10.331711769104004, "c": 10.331711769104004, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Sr
hard_negative
false
null
0
0.117408
0.117408
true
[ "metallic" ]
null
mp-973623
[ "Ge", "Bi" ]
[ 32, 32, 32, 32, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.733642101287842, "b": 7.733642101287842, "c": 7.733642101287842, "alpha": 90, "beta": 90, "gamma": 90 }
225
GeBi3
hard_negative
false
null
0
0.230172
0.230172
true
[ "metallic" ]
null
mp-973778
[ "F", "Hg" ]
[ 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 9, 9, 9, 9 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.024596214294434, "b": 7.024596214294434, "c": 7.024596214294434, "alpha": 90, "beta": 90, "gamma": 90 }
225
Hg3F
hard_negative
false
null
0
0.162329
-0.494705
true
[ "halide", "metallic" ]
null
mp-973786
[ "H", "Pb" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 82, 82, 82, 82 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.47460412979126, "b": 5.47460412979126, "c": 5.47460412979126, "alpha": 90, "beta": 90, "gamma": 90 }
225
H3Pb
hard_negative
false
null
0
0.778114
0.778114
true
[ "metallic" ]
null
mp-973824
[ "Li", "Hg" ]
[ 3, 3, 3, 3, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 7.0559000968933105, "b": 7.0559000968933105, "c": 7.0559000968933105, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiHg3
hard_negative
true
4
0
0.025751
-0.175062
true
[ "li", "metallic" ]
null
mp-973853
[ "Tc", "Pa" ]
[ 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 43, 43, 43, 43 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.061800003051758, "b": 7.061800003051758, "c": 7.061800003051758, "alpha": 90, "beta": 90, "gamma": 90 }
225
Pa3Tc
hard_negative
false
null
0
0.123534
0.123534
true
[ "metallic" ]
null
mp-973895
[ "H", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 1, 1, 1, 1 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.344989776611328, "b": 5.344989776611328, "c": 5.344989776611328, "alpha": 90, "beta": 90, "gamma": 90 }
225
Ni3H
hard_negative
false
null
0
0.54017
0.534607
true
[ "metallic" ]
null
mp-973940
[ "Li", "Cd" ]
[ 3, 3, 3, 3, 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 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 6.793421745300293, "b": 6.793421745300293, "c": 6.793421745300293, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiCd3
hard_negative
true
4
0
0.015826
-0.176873
true
[ "li", "metallic" ]
null
mp-973969
[ "Ho", "Ta" ]
[ 67, 67, 67, 67, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.866856098175049, "b": 6.866856098175049, "c": 6.866856098175049, "alpha": 90, "beta": 90, "gamma": 90 }
225
HoTa3
hard_negative
false
null
0
0.379599
0.379599
true
[ "metallic" ]
null
mp-974058
[ "Li", "Cu" ]
[ 3, 3, 3, 3, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0, 0 ] ]
{ "a": 5.708553791046143, "b": 5.708553791046143, "c": 5.708553791046143, "alpha": 90, "beta": 90, "gamma": 90 }
225
LiCu3
hard_negative
true
4
0
0.025561
0.014287
true
[ "li", "metallic" ]
null
mp-974270
[ "Na", "Al" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 13, 13, 13, 13 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.666007995605469, "b": 7.666007995605469, "c": 7.666007995605469, "alpha": 90, "beta": 90, "gamma": 90 }
225
Na3Al
hard_negative
false
null
0
0.180173
0.180173
true
[ "metallic" ]
null
mp-974309
[ "Ga", "In" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 31, 31, 31, 31 ]
16
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.331282615661621, "b": 7.331282615661621, "c": 7.331282615661621, "alpha": 90, "beta": 90, "gamma": 90 }
225
In3Ga
hard_negative
false
null
0
0.073827
0.073827
true
[ "metallic" ]
null
mp-974310
[ "Ge", "In" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 32, 32, 32, 32 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 7.418136119842529, "b": 7.418136119842529, "c": 7.418136119842529, "alpha": 90, "beta": 90, "gamma": 90 }
225
In3Ge
hard_negative
false
null
0
0.129681
0.129681
true
[ "metallic" ]
null
mp-974415
[ "Re", "Pb" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 82, 82, 82, 82 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.470746040344238, "b": 6.470746040344238, "c": 6.470746040344238, "alpha": 90, "beta": 90, "gamma": 90 }
225
Re3Pb
hard_negative
false
null
0
0.992136
0.992136
true
[ "metallic" ]
null
mp-974417
[ "Sb", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 51, 51, 51, 51 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.393104076385498, "b": 6.393104076385498, "c": 6.393104076385498, "alpha": 90, "beta": 90, "gamma": 90 }
225
Re3Sb
hard_negative
false
null
0
0.584529
0.584529
true
[ "metallic" ]
null
mp-974452
[ "C", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 6, 6, 6, 6 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.022389888763428, "b": 6.022389888763428, "c": 6.022389888763428, "alpha": 90, "beta": 90, "gamma": 90 }
225
Re3C
hard_negative
false
null
0
1.400253
1.360245
true
[ "metallic" ]
null
mp-974458
[ "F", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 9, 9, 9, 9 ]
16
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 6.107493877410889, "b": 6.107493877410889, "c": 6.107493877410889, "alpha": 90, "beta": 90, "gamma": 90 }
225
Re3F
hard_negative
false
null
0
0.992755
0.357944
true
[ "halide", "metallic" ]
null
mp-974545
[ "Sn", "Re" ]
[ 75, 75, 75, 75, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.036238193511963, "b": 7.036238193511963, "c": 7.036238193511963, "alpha": 90, "beta": 90, "gamma": 90 }
225
ReSn3
hard_negative
false
null
0
0.742534
0.742534
true
[ "metallic" ]
null
mp-974565
[ "P", "Re" ]
[ 75, 75, 75, 75, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 6.012998104095459, "b": 6.012998104095459, "c": 6.012998104095459, "alpha": 90, "beta": 90, "gamma": 90 }
225
ReP3
hard_negative
false
null
0
0.825769
0.411842
true
[ "metallic" ]
null
mp-974611
[ "Re", "Pb" ]
[ 75, 75, 75, 75, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ] ]
{ "a": 7.361112117767334, "b": 7.361112117767334, "c": 7.361112117767334, "alpha": 90, "beta": 90, "gamma": 90 }
225
RePb3
hard_negative
false
null
0
1.026835
1.026835
true
[ "metallic" ]
null
mp-974641
[ "K", "Tl" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 81, 81, 81, 81 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.350091934204102, "b": 9.350091934204102, "c": 9.350091934204102, "alpha": 90, "beta": 90, "gamma": 90 }
225
K3Tl
hard_negative
false
null
0
0.08291
0.02972
true
[ "metallic" ]
null
mp-974732
[ "Rb", "Y" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 39, 39, 39, 39 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 10.217083930969238, "b": 10.217083930969238, "c": 10.217083930969238, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Y
hard_negative
false
null
0
0.642307
0.642307
true
[ "metallic" ]
null
mp-974739
[ "Rb", "Tl" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 81, 81, 81, 81 ]
16
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.5, 0, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0, 0, 0.5 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 9.824636459350586, "b": 9.824636459350586, "c": 9.824636459350586, "alpha": 90, "beta": 90, "gamma": 90 }
225
Rb3Tl
hard_negative
false
null
0
0.1192
0.067161
true
[ "metallic" ]
null