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-567903
[ "Ni", "Zn" ]
[ 30, 30, 30, 30, 28, 28, 28, 28 ]
8
2
[ [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 5.346129894256592, "b": 5.346129894256592, "c": 5.346129894256592, "alpha": 90, "beta": 90, "gamma": 90 }
216
ZnNi
hard_negative
false
null
0
1.082767
0.827797
true
[ "metallic" ]
null
mp-568920
[ "Ca", "Au" ]
[ 20, 20, 20, 20, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
24
2
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{ "a": 7.799683094024658, "b": 7.799683094024658, "c": 7.799683094024658, "alpha": 90, "beta": 90, "gamma": 90 }
216
CaAu5
hard_negative
false
null
0
0
-0.45244
true
[ "metallic" ]
null
mp-569516
[ "Ni", "Hf" ]
[ 72, 72, 72, 72, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
24
2
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{ "a": 6.5960516929626465, "b": 6.5960516929626465, "c": 6.5960516929626465, "alpha": 90, "beta": 90, "gamma": 90 }
216
HfNi5
hard_negative
false
null
0
0.027678
-0.317401
true
[ "metallic" ]
null
mp-569673
[ "I", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
48
2
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{ "a": 12.577916145324707, "b": 12.577916145324707, "c": 12.577916145324707, "alpha": 90, "beta": 90, "gamma": 90 }
216
PrI2
hard_negative
false
null
0
0
-1.567806
true
[ "halide", "metallic" ]
null
mp-580136
[ "Cu", "Lu" ]
[ 71, 71, 71, 71, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
24
2
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{ "a": 6.890781879425049, "b": 6.890781879425049, "c": 6.890781879425049, "alpha": 90, "beta": 90, "gamma": 90 }
216
LuCu5
hard_negative
false
null
0
0
-0.202219
true
[ "metallic" ]
null
mp-580364
[ "Cu", "Ho" ]
[ 67, 67, 67, 67, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
24
2
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{ "a": 6.9377360343933105, "b": 6.9377360343933105, "c": 6.9377360343933105, "alpha": 90, "beta": 90, "gamma": 90 }
216
HoCu5
hard_negative
false
null
0
0.015988
-0.188252
true
[ "metallic" ]
null
mp-611817
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
56
2
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{ "a": 9.09712028503418, "b": 9.09712028503418, "c": 9.09712028503418, "alpha": 90, "beta": 90, "gamma": 90 }
216
Fe3O4
hard_negative
false
null
0
0.703033
-0.93961
true
[ "oxide", "metallic" ]
null
mp-622511
[ "In", "Te" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
180
2
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{ "a": 18.974407196044922, "b": 18.974407196044922, "c": 18.974407196044922, "alpha": 90, "beta": 90, "gamma": 90 }
216
In2Te3
hard_negative
false
null
0
0.04192
-0.404679
true
[ "metallic" ]
null
mp-650
[ "Be", "Pd" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 46, 46, 46, 46 ]
24
2
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{ "a": 5.975833415985107, "b": 5.975833415985107, "c": 5.975833415985107, "alpha": 90, "beta": 90, "gamma": 90 }
216
Be5Pd
hard_negative
false
null
0
0
-0.315342
true
[ "metallic" ]
null
mp-6988
[ "N", "Fe" ]
[ 26, 26, 26, 26, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ] ]
{ "a": 4.198296070098877, "b": 4.198296070098877, "c": 4.198296070098877, "alpha": 90, "beta": 90, "gamma": 90 }
216
FeN
hard_negative
false
null
0
0
-0.313745
true
[ "metallic" ]
null
mp-760381
[ "S", "Cu" ]
[ 29, 29, 29, 29, 16, 16, 16, 16 ]
8
2
[ [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 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": 5.160060405731201, "b": 5.160060405731201, "c": 5.160060405731201, "alpha": 90, "beta": 90, "gamma": 90 }
216
CuS
hard_negative
false
null
0
0.009944
-0.267841
true
[ "sulfide", "metallic" ]
null
mp-761471
[ "O", "Co" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
52
2
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{ "a": 7.951969146728516, "b": 7.951969146728516, "c": 7.951969146728516, "alpha": 90, "beta": 90, "gamma": 90 }
216
Co5O8
hard_negative
false
null
0
0.023987
-1.169615
true
[ "oxide", "metallic" ]
null
mp-7870
[ "O", "Gd" ]
[ 64, 64, 64, 64, 8, 8, 8, 8 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.392268180847168, "b": 5.392268180847168, "c": 5.392268180847168, "alpha": 90, "beta": 90, "gamma": 90 }
216
GdO
hard_negative
false
null
0
0.198592
-3.047585
true
[ "oxide", "metallic" ]
null
mp-8062
[ "C", "Si" ]
[ 14, 14, 14, 14, 6, 6, 6, 6 ]
8
2
[ [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 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": 4.3539934158325195, "b": 4.3539934158325195, "c": 4.3539934158325195, "alpha": 90, "beta": 90, "gamma": 90 }
216
SiC
general_inorganic
false
null
1.3669
0.000169
-0.305778
false
null
null
mp-8097
[ "Si", "P" ]
[ 14, 14, 14, 14, 15, 15, 15, 15 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 5.344128131866455, "b": 5.344128131866455, "c": 5.344128131866455, "alpha": 90, "beta": 90, "gamma": 90 }
216
SiP
hard_negative
false
null
0
0.366301
0.196339
true
[ "metallic" ]
null
mp-820
[ "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 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ] ]
{ "a": 6.192652225494385, "b": 6.192652225494385, "c": 6.192652225494385, "alpha": 90, "beta": 90, "gamma": 90 }
216
HgSe
hard_negative
false
null
0
0.001414
-0.235506
true
[ "metallic" ]
null
mp-8222
[ "O", "Ag" ]
[ 47, 47, 47, 47, 8, 8, 8, 8 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.25, 0.75 ] ]
{ "a": 5.067039966583252, "b": 5.067039966583252, "c": 5.067039966583252, "alpha": 90, "beta": 90, "gamma": 90 }
216
AgO
hard_negative
false
null
0
0.308693
-0.133878
true
[ "oxide", "metallic" ]
null
mp-830
[ "N", "Ga" ]
[ 31, 31, 31, 31, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 4.5070013999938965, "b": 4.5070013999938965, "c": 4.5070013999938965, "alpha": 90, "beta": 90, "gamma": 90 }
216
GaN
general_inorganic
false
null
1.5701
0.006731
-0.663318
false
null
null
mp-8373
[ "P", "Ge" ]
[ 32, 32, 32, 32, 15, 15, 15, 15 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 5.725374221801758, "b": 5.725374221801758, "c": 5.725374221801758, "alpha": 90, "beta": 90, "gamma": 90 }
216
GeP
hard_negative
false
null
0
0.265862
0.256152
true
[ "metallic" ]
null
mp-866291
[ "Br", "Ag" ]
[ 47, 47, 47, 47, 35, 35, 35, 35 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 6.239792823791504, "b": 6.239792823791504, "c": 6.239792823791504, "alpha": 90, "beta": 90, "gamma": 90 }
216
AgBr
general_inorganic
false
null
1.1708
0.030505
-0.629116
false
[ "halide" ]
null
mp-973835
[ "N", "Pd" ]
[ 46, 46, 46, 46, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ] ]
{ "a": 4.746295928955078, "b": 4.746295928955078, "c": 4.746295928955078, "alpha": 90, "beta": 90, "gamma": 90 }
216
PdN
hard_negative
false
null
0
0.872456
0.872456
true
[ "metallic" ]
null
mp-997618
[ "B", "Sb" ]
[ 5, 5, 5, 5, 51, 51, 51, 51 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 5.2823920249938965, "b": 5.2823920249938965, "c": 5.2823920249938965, "alpha": 90, "beta": 90, "gamma": 90 }
216
BSb
general_inorganic
false
null
0.7506
0.273973
0.273973
false
null
null
mp-998894
[ "C", "Y" ]
[ 39, 39, 39, 39, 6, 6, 6, 6 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 5.46491813659668, "b": 5.46491813659668, "c": 5.46491813659668, "alpha": 90, "beta": 90, "gamma": 90 }
216
YC
hard_negative
false
null
0
0.810584
0.516873
true
[ "metallic" ]
null
mp-998908
[ "N", "Ti" ]
[ 22, 22, 22, 22, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.75, 0.75 ] ]
{ "a": 4.602426052093506, "b": 4.602426052093506, "c": 4.602426052093506, "alpha": 90, "beta": 90, "gamma": 90 }
216
TiN
hard_negative
false
null
0
0.301875
-1.640793
true
[ "metallic" ]
null
mp-999485
[ "N", "Zn" ]
[ 30, 30, 30, 30, 7, 7, 7, 7 ]
8
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ] ]
{ "a": 4.5414042472839355, "b": 4.5414042472839355, "c": 4.5414042472839355, "alpha": 90, "beta": 90, "gamma": 90 }
216
ZnN
hard_negative
false
null
0
0.539008
0.503239
true
[ "metallic" ]
null
mp-1094683
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
58
2
[ [ 0.1431265026330948, 0.4594304859638214, 0.8568735122680664 ], [ 0.8568735122680664, 0.4594304859638214, 0.1431265026330948 ], [ 0.3568735122680664, 0.3568735122680664, 0.040569499135017395 ], [ 0.040569499135017395, 0.3568735122680664, 0.3568735122680664 ], [ 0.4594304859638214, 0.8568735122680664, 0.1431265026330948 ], [ 0.1431265026330948, 0.8568735122680664, 0.4594304859638214 ], [ 0.32773450016975403, 0.32773450016975403, 0.32773450016975403 ], [ 0.17226549983024597, 0.8277344703674316, 0.17226549983024597 ], [ 0.17226549983024597, 0.17226549983024597, 0.8277344703674316 ], [ 0.8277344703674316, 0.17226549983024597, 0.17226549983024597 ], [ 0.4594304859638214, 0.1431265026330948, 0.8568735122680664 ], [ 0.1431265026330948, 0.1431265026330948, 0.5405694842338562 ], [ 0.8568735122680664, 0.1431265026330948, 0.4594304859638214 ], [ 0.5405694842338562, 0.1431265026330948, 0.1431265026330948 ], [ 0.3568735122680664, 0.040569499135017395, 0.3568735122680664 ], [ 0.1431265026330948, 0.5405694842338562, 0.1431265026330948 ], [ 0.6431264877319336, 0.9594305157661438, 0.3568735122680664 ], [ 0.3568735122680664, 0.9594305157661438, 0.6431264877319336 ], [ 0.8568735122680664, 0.8568735122680664, 0.5405694842338562 ], [ 0.5405694842338562, 0.8568735122680664, 0.8568735122680664 ], [ 0.9594305157661438, 0.3568735122680664, 0.6431264877319336 ], [ 0.6431264877319336, 0.3568735122680664, 0.9594305157661438 ], [ 0.8277344703674316, 0.8277344703674316, 0.8277344703674316 ], [ 0.6722655296325684, 0.32773450016975403, 0.6722655296325684 ], [ 0.6722655296325684, 0.6722655296325684, 0.32773450016975403 ], [ 0.32773450016975403, 0.6722655296325684, 0.6722655296325684 ], [ 0.9594305157661438, 0.6431264877319336, 0.3568735122680664 ], [ 0.6431264877319336, 0.6431264877319336, 0.040569499135017395 ], [ 0.3568735122680664, 0.6431264877319336, 0.9594305157661438 ], [ 0.040569499135017395, 0.6431264877319336, 0.6431264877319336 ], [ 0.8568735122680664, 0.5405694842338562, 0.8568735122680664 ], [ 0.6431264877319336, 0.040569499135017395, 0.6431264877319336 ], [ 0, 0, 0 ], [ 0.40879949927330017, 0.40879949927330017, 0.7759824991226196 ], [ 0.7240175008773804, 0.9087995290756226, 0.09120050072669983 ], [ 0.7759824991226196, 0.40879949927330017, 0.40879949927330017 ], [ 0.09120050072669983, 0.9087995290756226, 0.7240175008773804 ], [ 0.09120050072669983, 0.27598249912261963, 0.09120050072669983 ], [ 0.40879949927330017, 0.7759824991226196, 0.40879949927330017 ], [ 0.9087995290756226, 0.7240175008773804, 0.09120050072669983 ], [ 0.09120050072669983, 0.7240175008773804, 0.9087995290756226 ], [ 0.27598249912261963, 0.09120050072669983, 0.09120050072669983 ], [ 0.09120050072669983, 0.09120050072669983, 0.27598249912261963 ], [ 0.9087995290756226, 0.09120050072669983, 0.7240175008773804 ], [ 0.7240175008773804, 0.09120050072669983, 0.9087995290756226 ], [ 0.5, 0.5, 0.5 ], [ 0.9087995290756226, 0.9087995290756226, 0.27598249912261963 ], [ 0.22401750087738037, 0.40879949927330017, 0.5912004709243774 ], [ 0.27598249912261963, 0.9087995290756226, 0.9087995290756226 ], [ 0.5912004709243774, 0.40879949927330017, 0.22401750087738037 ], [ 0.5912004709243774, 0.7759824991226196, 0.5912004709243774 ], [ 0.9087995290756226, 0.27598249912261963, 0.9087995290756226 ], [ 0.40879949927330017, 0.22401750087738037, 0.5912004709243774 ], [ 0.5912004709243774, 0.22401750087738037, 0.40879949927330017 ], [ 0.7759824991226196, 0.5912004709243774, 0.5912004709243774 ], [ 0.5912004709243774, 0.5912004709243774, 0.7759824991226196 ], [ 0.40879949927330017, 0.5912004709243774, 0.22401750087738037 ], [ 0.22401750087738037, 0.5912004709243774, 0.40879949927330017 ] ]
{ "a": 10.524986267089844, "b": 10.524986267089844, "c": 10.524986267089844, "alpha": 90, "beta": 90, "gamma": 90 }
217
Mg16Al13
hard_negative
false
null
0
0.010447
0.000766
true
[ "metallic" ]
null
mp-11532
[ "Ni", "Zn" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 28, 28, 28, 28, 28, 28, 28, 28 ]
52
2
[ [ 0.8951424956321716, 0.10485752671957016, 0.10485752671957016 ], [ 0.10485752671957016, 0.8951424956321716, 0.10485752671957016 ], [ 0.10485752671957016, 0.10485752671957016, 0.8951424956321716 ], [ 0.39514246582984924, 0.39514246582984924, 0.39514246582984924 ], [ 0.6450087428092957, 0, 0 ], [ 0, 0.35499125719070435, 0 ], [ 0, 0, 0.35499125719070435 ], [ 0.35499125719070435, 0, 0 ], [ 0, 0.6450087428092957, 0 ], [ 0, 0, 0.6450087428092957 ], [ 0.19296082854270935, 0.8070391416549683, 0.544190526008606 ], [ 0.955809473991394, 0.30703917145729065, 0.30703917145729065 ], [ 0.19296082854270935, 0.544190526008606, 0.8070391416549683 ], [ 0.8070391416549683, 0.19296082854270935, 0.544190526008606 ], [ 0.544190526008606, 0.19296082854270935, 0.8070391416549683 ], [ 0.30703917145729065, 0.955809473991394, 0.30703917145729065 ], [ 0.30703917145729065, 0.30703917145729065, 0.955809473991394 ], [ 0.544190526008606, 0.8070391416549683, 0.19296082854270935 ], [ 0.8070391416549683, 0.544190526008606, 0.19296082854270935 ], [ 0.19296082854270935, 0.19296082854270935, 0.45580944418907166 ], [ 0.45580944418907166, 0.19296082854270935, 0.19296082854270935 ], [ 0.19296082854270935, 0.45580944418907166, 0.19296082854270935 ], [ 0.39514246582984924, 0.6048575043678284, 0.6048575043678284 ], [ 0.6048575043678284, 0.39514246582984924, 0.6048575043678284 ], [ 0.6048575043678284, 0.6048575043678284, 0.39514246582984924 ], [ 0.8951424956321716, 0.8951424956321716, 0.8951424956321716 ], [ 0.14500874280929565, 0.5, 0.5 ], [ 0.5, 0.8549912571907043, 0.5 ], [ 0.5, 0.5, 0.8549912571907043 ], [ 0.8549912571907043, 0.5, 0.5 ], [ 0.5, 0.14500874280929565, 0.5 ], [ 0.5, 0.5, 0.14500874280929565 ], [ 0.6929608583450317, 0.30703917145729065, 0.044190555810928345 ], [ 0.45580944418907166, 0.8070391416549683, 0.8070391416549683 ], [ 0.6929608583450317, 0.044190555810928345, 0.30703917145729065 ], [ 0.30703917145729065, 0.6929608583450317, 0.044190555810928345 ], [ 0.044190555810928345, 0.6929608583450317, 0.30703917145729065 ], [ 0.8070391416549683, 0.45580944418907166, 0.8070391416549683 ], [ 0.8070391416549683, 0.8070391416549683, 0.45580944418907166 ], [ 0.044190555810928345, 0.30703917145729065, 0.6929608583450317 ], [ 0.30703917145729065, 0.044190555810928345, 0.6929608583450317 ], [ 0.6929608583450317, 0.6929608583450317, 0.955809473991394 ], [ 0.955809473991394, 0.6929608583450317, 0.6929608583450317 ], [ 0.6929608583450317, 0.955809473991394, 0.6929608583450317 ], [ 0.671575129032135, 0.3284249007701874, 0.3284249007701874 ], [ 0.3284249007701874, 0.671575129032135, 0.3284249007701874 ], [ 0.3284249007701874, 0.3284249007701874, 0.671575129032135 ], [ 0.17157509922981262, 0.17157509922981262, 0.17157509922981262 ], [ 0.17157509922981262, 0.828424870967865, 0.828424870967865 ], [ 0.828424870967865, 0.17157509922981262, 0.828424870967865 ], [ 0.828424870967865, 0.828424870967865, 0.17157509922981262 ], [ 0.671575129032135, 0.671575129032135, 0.671575129032135 ] ]
{ "a": 8.822429656982422, "b": 8.822429656982422, "c": 8.822429656982422, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn11Ni2
hard_negative
false
null
0
0
-0.162327
true
[ "metallic" ]
null
mp-11558
[ "Sc", "Re" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
58
2
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217
Sc5Re24
hard_negative
false
null
0
0
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true
[ "metallic" ]
null
mp-1172909
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217
BeCl2
hard_negative
false
null
0.0968
3.168799
1.322624
false
[ "halide" ]
null
mp-1178900
[ "Fe", "Y" ]
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{ "a": 14.522957801818848, "b": 14.522957801818848, "c": 14.522957801818848, "alpha": 90, "beta": 90, "gamma": 90 }
217
YFe2
hard_negative
false
null
0
0.002992
-0.045239
true
[ "metallic" ]
null
mp-1188220
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.25, 0, 0.5 ], [ 0, 0.25, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.25, 0 ], [ 0.25, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.75, 0.5, 0 ], [ 0.5, 0.75, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.75, 0.5 ], [ 0.75, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0.8528560400009155, 0.14714395999908447, 0.5155014395713806 ], [ 0.4844985604286194, 0.14714395999908447, 0.14714395999908447 ], [ 0.8528560400009155, 0.5155014395713806, 0.14714395999908447 ], [ 0.14714395999908447, 0.8528560400009155, 0.5155014395713806 ], [ 0.5155014395713806, 0.8528560400009155, 0.14714395999908447 ], [ 0.14714395999908447, 0.4844985604286194, 0.14714395999908447 ], [ 0.14714395999908447, 0.14714395999908447, 0.4844985604286194 ], [ 0.5155014395713806, 0.14714395999908447, 0.8528560400009155 ], [ 0.14714395999908447, 0.5155014395713806, 0.8528560400009155 ], [ 0.3528560400009155, 0.3528560400009155, 0.9844985604286194 ], [ 0.9844985604286194, 0.3528560400009155, 0.3528560400009155 ], [ 0.3528560400009155, 0.9844985604286194, 0.3528560400009155 ], [ 0.3528560400009155, 0.6471439599990845, 0.015501439571380615 ], [ 0.9844985604286194, 0.6471439599990845, 0.6471439599990845 ], [ 0.3528560400009155, 0.015501439571380615, 0.6471439599990845 ], [ 0.6471439599990845, 0.3528560400009155, 0.015501439571380615 ], [ 0.015501439571380615, 0.3528560400009155, 0.6471439599990845 ], [ 0.6471439599990845, 0.9844985604286194, 0.6471439599990845 ], [ 0.6471439599990845, 0.6471439599990845, 0.9844985604286194 ], [ 0.015501439571380615, 0.6471439599990845, 0.3528560400009155 ], [ 0.6471439599990845, 0.015501439571380615, 0.3528560400009155 ], [ 0.8528560400009155, 0.8528560400009155, 0.4844985604286194 ], [ 0.4844985604286194, 0.8528560400009155, 0.8528560400009155 ], [ 0.8528560400009155, 0.4844985604286194, 0.8528560400009155 ] ]
{ "a": 8.916982650756836, "b": 8.916982650756836, "c": 8.916982650756836, "alpha": 90, "beta": 90, "gamma": 90 }
217
SiO2
general_inorganic
false
null
5.4518
0.01653
-3.256301
false
[ "oxide", "silicate" ]
null
mp-1192361
[ "Co", "Zn" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 27, 27, 27, 27, 27, 27, 27, 27 ]
52
2
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{ "a": 8.827397346496582, "b": 8.827397346496582, "c": 8.827397346496582, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn11Co2
hard_negative
false
null
0
0
-0.056219
true
[ "metallic" ]
null
mp-1192487
[ "Mg", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
58
2
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{ "a": 11.192279815673828, "b": 11.192279815673828, "c": 11.192279815673828, "alpha": 90, "beta": 90, "gamma": 90 }
217
Ho5Mg24
hard_negative
false
null
0
0.018489
-0.00819
true
[ "metallic" ]
null
mp-1192763
[ "Mg", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
58
2
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{ "a": 11.234889030456543, "b": 11.234889030456543, "c": 11.234889030456543, "alpha": 90, "beta": 90, "gamma": 90 }
217
Tb5Mg24
hard_negative
false
null
0
0.022026
-0.016653
true
[ "metallic" ]
null
mp-1192842
[ "Mg", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
58
2
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{ "a": 11.118961334228516, "b": 11.118961334228516, "c": 11.118961334228516, "alpha": 90, "beta": 90, "gamma": 90 }
217
Lu5Mg24
hard_negative
false
null
0
0.014868
0.004316
true
[ "metallic" ]
null
mp-1192984
[ "Al", "Re" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
58
2
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{ "a": 9.627437591552734, "b": 9.627437591552734, "c": 9.627437591552734, "alpha": 90, "beta": 90, "gamma": 90 }
217
Al5Re24
hard_negative
false
null
0
0.061028
-0.106053
true
[ "metallic" ]
null
mp-1193259
[ "Al", "Fe" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]
52
2
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{ "a": 8.764431953430176, "b": 8.764431953430176, "c": 8.764431953430176, "alpha": 90, "beta": 90, "gamma": 90 }
217
Al8Fe5
hard_negative
false
null
0
0.046396
-0.280432
true
[ "metallic" ]
null
mp-1193415
[ "Cd", "Au" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
52
2
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{ "a": 10.019762992858887, "b": 10.019762992858887, "c": 10.019762992858887, "alpha": 90, "beta": 90, "gamma": 90 }
217
Cd8Au5
hard_negative
false
null
0
0.049045
-0.151973
true
[ "metallic" ]
null
mp-1193426
[ "Fe", "Mo" ]
[ 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, 42, 42, 42, 42, 42, 42, 42, 42 ]
58
2
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{ "a": 8.846664428710938, "b": 8.846664428710938, "c": 8.846664428710938, "alpha": 90, "beta": 90, "gamma": 90 }
217
Fe25Mo4
hard_negative
false
null
0
0.095492
0.094025
true
[ "metallic" ]
null
mp-1194073
[ "Al", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
58
2
[ [ 0, 0, 0 ], [ 0.6775609850883484, 0.3224389851093292, 0.3224389851093292 ], [ 0.3224389851093292, 0.6775609850883484, 0.3224389851093292 ], [ 0.3224389851093292, 0.3224389851093292, 0.6775609850883484 ], [ 0.17756099998950958, 0.17756099998950958, 0.17756099998950958 ], [ 0.1354610025882721, 0.8645390272140503, 0.5423579812049866 ], [ 0.9576420187950134, 0.3645389974117279, 0.3645389974117279 ], [ 0.1354610025882721, 0.5423579812049866, 0.8645390272140503 ], [ 0.8645390272140503, 0.1354610025882721, 0.5423579812049866 ], [ 0.5423579812049866, 0.1354610025882721, 0.8645390272140503 ], [ 0.3645389974117279, 0.9576420187950134, 0.3645389974117279 ], [ 0.3645389974117279, 0.3645389974117279, 0.9576420187950134 ], [ 0.5423579812049866, 0.8645390272140503, 0.1354610025882721 ], [ 0.8645390272140503, 0.5423579812049866, 0.1354610025882721 ], [ 0.1354610025882721, 0.1354610025882721, 0.45764198899269104 ], [ 0.45764198899269104, 0.1354610025882721, 0.1354610025882721 ], [ 0.1354610025882721, 0.45764198899269104, 0.1354610025882721 ], [ 0.5, 0.5, 0.5 ], [ 0.17756099998950958, 0.8224390149116516, 0.8224390149116516 ], [ 0.8224390149116516, 0.17756099998950958, 0.8224390149116516 ], [ 0.8224390149116516, 0.8224390149116516, 0.17756099998950958 ], [ 0.6775609850883484, 0.6775609850883484, 0.6775609850883484 ], [ 0.6354609727859497, 0.3645389974117279, 0.042357999831438065 ], [ 0.45764198899269104, 0.8645390272140503, 0.8645390272140503 ], [ 0.6354609727859497, 0.042357999831438065, 0.3645389974117279 ], [ 0.3645389974117279, 0.6354609727859497, 0.042357999831438065 ], [ 0.042357999831438065, 0.6354609727859497, 0.3645389974117279 ], [ 0.8645390272140503, 0.45764198899269104, 0.8645390272140503 ], [ 0.8645390272140503, 0.8645390272140503, 0.45764198899269104 ], [ 0.042357999831438065, 0.3645389974117279, 0.6354609727859497 ], [ 0.3645389974117279, 0.042357999831438065, 0.6354609727859497 ], [ 0.6354609727859497, 0.6354609727859497, 0.9576420187950134 ], [ 0.9576420187950134, 0.6354609727859497, 0.6354609727859497 ], [ 0.6354609727859497, 0.9576420187950134, 0.6354609727859497 ], [ 0.9094064831733704, 0.09059350192546844, 0.27705249190330505 ], [ 0.7229474782943726, 0.09059350192546844, 0.09059350192546844 ], [ 0.9094064831733704, 0.27705249190330505, 0.09059350192546844 ], [ 0.09059350192546844, 0.9094064831733704, 0.27705249190330505 ], [ 0.27705249190330505, 0.9094064831733704, 0.09059350192546844 ], [ 0.09059350192546844, 0.7229474782943726, 0.09059350192546844 ], [ 0.09059350192546844, 0.09059350192546844, 0.7229474782943726 ], [ 0.27705249190330505, 0.09059350192546844, 0.9094064831733704 ], [ 0.09059350192546844, 0.27705249190330505, 0.9094064831733704 ], [ 0.40940651297569275, 0.40940651297569275, 0.22294749319553375 ], [ 0.22294749319553375, 0.40940651297569275, 0.40940651297569275 ], [ 0.40940651297569275, 0.22294749319553375, 0.40940651297569275 ], [ 0.40940651297569275, 0.5905935168266296, 0.7770525217056274 ], [ 0.22294749319553375, 0.5905935168266296, 0.5905935168266296 ], [ 0.40940651297569275, 0.7770525217056274, 0.5905935168266296 ], [ 0.5905935168266296, 0.40940651297569275, 0.7770525217056274 ], [ 0.7770525217056274, 0.40940651297569275, 0.5905935168266296 ], [ 0.5905935168266296, 0.22294749319553375, 0.5905935168266296 ], [ 0.5905935168266296, 0.5905935168266296, 0.22294749319553375 ], [ 0.7770525217056274, 0.5905935168266296, 0.40940651297569275 ], [ 0.5905935168266296, 0.7770525217056274, 0.40940651297569275 ], [ 0.9094064831733704, 0.9094064831733704, 0.7229474782943726 ], [ 0.7229474782943726, 0.9094064831733704, 0.9094064831733704 ], [ 0.9094064831733704, 0.7229474782943726, 0.9094064831733704 ] ]
{ "a": 9.981971740722656, "b": 9.981971740722656, "c": 9.981971740722656, "alpha": 90, "beta": 90, "gamma": 90 }
217
Ta17Al12
hard_negative
false
null
0
0.119192
-0.191558
true
[ "metallic" ]
null
mp-1194089
[ "Ca", "Mn" ]
[ 20, 20, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25 ]
58
2
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{ "a": 8.762138366699219, "b": 8.762138366699219, "c": 8.762138366699219, "alpha": 90, "beta": 90, "gamma": 90 }
217
CaMn28
hard_negative
false
null
0
0.070279
0.070279
true
[ "metallic" ]
null
mp-1194114
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
58
2
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{ "a": 10.4234037399292, "b": 10.4234037399292, "c": 10.4234037399292, "alpha": 90, "beta": 90, "gamma": 90 }
217
Mg13Al16
hard_negative
false
null
0
0.044192
0.033463
true
[ "metallic" ]
null
mp-1194459
[ "Mn", "Ba" ]
[ 56, 56, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25 ]
58
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.6913995146751404, 0.3086004853248596, 0.3086004853248596 ], [ 0.3086004853248596, 0.6913995146751404, 0.3086004853248596 ], [ 0.3086004853248596, 0.3086004853248596, 0.6913995146751404 ], [ 0.1913994997739792, 0.1913994997739792, 0.1913994997739792 ], [ 0.14343249797821045, 0.8565675020217896, 0.5350455045700073 ], [ 0.9649544954299927, 0.35656750202178955, 0.35656750202178955 ], [ 0.14343249797821045, 0.5350455045700073, 0.8565675020217896 ], [ 0.8565675020217896, 0.14343249797821045, 0.5350455045700073 ], [ 0.5350455045700073, 0.14343249797821045, 0.8565675020217896 ], [ 0.35656750202178955, 0.9649544954299927, 0.35656750202178955 ], [ 0.35656750202178955, 0.35656750202178955, 0.9649544954299927 ], [ 0.5350455045700073, 0.8565675020217896, 0.14343249797821045 ], [ 0.8565675020217896, 0.5350455045700073, 0.14343249797821045 ], [ 0.14343249797821045, 0.14343249797821045, 0.4649544954299927 ], [ 0.4649544954299927, 0.14343249797821045, 0.14343249797821045 ], [ 0.14343249797821045, 0.4649544954299927, 0.14343249797821045 ], [ 0.9075145125389099, 0.09248550236225128, 0.29472649097442627 ], [ 0.7052735090255737, 0.09248550236225128, 0.09248550236225128 ], [ 0.9075145125389099, 0.29472649097442627, 0.09248550236225128 ], [ 0.09248550236225128, 0.9075145125389099, 0.29472649097442627 ], [ 0.29472649097442627, 0.9075145125389099, 0.09248550236225128 ], [ 0.09248550236225128, 0.7052735090255737, 0.09248550236225128 ], [ 0.09248550236225128, 0.09248550236225128, 0.7052735090255737 ], [ 0.29472649097442627, 0.09248550236225128, 0.9075145125389099 ], [ 0.09248550236225128, 0.29472649097442627, 0.9075145125389099 ], [ 0.4075145125389099, 0.4075145125389099, 0.20527349412441254 ], [ 0.20527349412441254, 0.4075145125389099, 0.4075145125389099 ], [ 0.4075145125389099, 0.20527349412441254, 0.4075145125389099 ], [ 0.1913994997739792, 0.8086004853248596, 0.8086004853248596 ], [ 0.8086004853248596, 0.1913994997739792, 0.8086004853248596 ], [ 0.8086004853248596, 0.8086004853248596, 0.1913994997739792 ], [ 0.6913995146751404, 0.6913995146751404, 0.6913995146751404 ], [ 0.6434324979782104, 0.35656750202178955, 0.035045500844717026 ], [ 0.4649544954299927, 0.8565675020217896, 0.8565675020217896 ], [ 0.6434324979782104, 0.035045500844717026, 0.35656750202178955 ], [ 0.35656750202178955, 0.6434324979782104, 0.035045500844717026 ], [ 0.035045500844717026, 0.6434324979782104, 0.35656750202178955 ], [ 0.8565675020217896, 0.4649544954299927, 0.8565675020217896 ], [ 0.8565675020217896, 0.8565675020217896, 0.4649544954299927 ], [ 0.035045500844717026, 0.35656750202178955, 0.6434324979782104 ], [ 0.35656750202178955, 0.035045500844717026, 0.6434324979782104 ], [ 0.6434324979782104, 0.6434324979782104, 0.9649544954299927 ], [ 0.9649544954299927, 0.6434324979782104, 0.6434324979782104 ], [ 0.6434324979782104, 0.9649544954299927, 0.6434324979782104 ], [ 0.4075145125389099, 0.5924854874610901, 0.7947264909744263 ], [ 0.20527349412441254, 0.5924854874610901, 0.5924854874610901 ], [ 0.4075145125389099, 0.7947264909744263, 0.5924854874610901 ], [ 0.5924854874610901, 0.4075145125389099, 0.7947264909744263 ], [ 0.7947264909744263, 0.4075145125389099, 0.5924854874610901 ], [ 0.5924854874610901, 0.20527349412441254, 0.5924854874610901 ], [ 0.5924854874610901, 0.5924854874610901, 0.20527349412441254 ], [ 0.7947264909744263, 0.5924854874610901, 0.4075145125389099 ], [ 0.5924854874610901, 0.7947264909744263, 0.4075145125389099 ], [ 0.9075145125389099, 0.9075145125389099, 0.7052735090255737 ], [ 0.7052735090255737, 0.9075145125389099, 0.9075145125389099 ], [ 0.9075145125389099, 0.7052735090255737, 0.9075145125389099 ] ]
{ "a": 8.838266372680664, "b": 8.838266372680664, "c": 8.838266372680664, "alpha": 90, "beta": 90, "gamma": 90 }
217
BaMn28
hard_negative
false
null
0
0.200538
0.200538
true
[ "metallic" ]
null
mp-1194466
[ "Mn", "Ga" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
52
2
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{ "a": 8.909099578857422, "b": 8.909099578857422, "c": 8.909099578857422, "alpha": 90, "beta": 90, "gamma": 90 }
217
Mn8Ga5
hard_negative
false
null
0
0.196891
-0.012833
true
[ "metallic" ]
null
mp-1207450
[ "Fe", "Zn" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]
52
2
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{ "a": 8.885759353637695, "b": 8.885759353637695, "c": 8.885759353637695, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn9Fe4
hard_negative
false
null
0
0
-0.043228
true
[ "metallic" ]
null
mp-1211140
[ "Li", "Ag" ]
[ 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, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
52
2
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{ "a": 9.472678184509277, "b": 9.472678184509277, "c": 9.472678184509277, "alpha": 90, "beta": 90, "gamma": 90 }
217
Li8Ag5
hard_negative
true
32
0
0
-0.165074
true
[ "li", "metallic" ]
null
mp-1214872
[ "Al", "V" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23 ]
52
2
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{ "a": 9.198984146118164, "b": 9.198984146118164, "c": 9.198984146118164, "alpha": 90, "beta": 90, "gamma": 90 }
217
Al8V5
hard_negative
false
null
0
0.052408
-0.260518
true
[ "metallic" ]
null
mp-1219349
[ "Si", "Au" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
52
2
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{ "a": 9.776269912719727, "b": 9.776269912719727, "c": 9.776269912719727, "alpha": 90, "beta": 90, "gamma": 90 }
217
Si3Au10
hard_negative
false
null
0
0.048125
0.048125
true
[ "metallic" ]
null
mp-1239206
[ "B", "C" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
64
2
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{ "a": 7.335100173950195, "b": 7.335100173950195, "c": 7.335100173950195, "alpha": 90, "beta": 90, "gamma": 90 }
217
BC3
hard_negative
false
null
0
0.280151
0.239348
true
[ "metallic" ]
null
mp-12662
[ "Mo", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
58
2
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{ "a": 9.599387168884277, "b": 9.599387168884277, "c": 9.599387168884277, "alpha": 90, "beta": 90, "gamma": 90 }
217
Re24Mo5
hard_negative
false
null
0
0
-0.029093
true
[ "metallic" ]
null
mp-13448
[ "Zn", "Rh" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 45, 45, 45, 45, 45, 45, 45, 45 ]
52
2
[ [ 0.39326012134552, 0.60673987865448, 0.39326012134552 ], [ 0.10673988610506058, 0.89326012134552, 0.89326012134552 ], [ 0.89326012134552, 0.89326012134552, 0.10673988610506058 ], [ 0.10673988610506058, 0.10673988610506058, 0.10673988610506058 ], [ 0.3094772696495056, 0.04156074672937393, 0.3094772696495056 ], [ 0.6905227303504944, 0.9584392309188843, 0.3094772696495056 ], [ 0.3094772696495056, 0.9584392309188843, 0.6905227303504944 ], [ 0.19052273035049438, 0.8094772696495056, 0.45843926072120667 ], [ 0.19052273035049438, 0.19052273035049438, 0.5415607690811157 ], [ 0.5415607690811157, 0.19052273035049438, 0.19052273035049438 ], [ 0.45843926072120667, 0.8094772696495056, 0.19052273035049438 ], [ 0.45843926072120667, 0.19052273035049438, 0.8094772696495056 ], [ 0.8094772696495056, 0.19052273035049438, 0.45843926072120667 ], [ 0.3094772696495056, 0.3094772696495056, 0.04156074672937393 ], [ 0.04156074672937393, 0.3094772696495056, 0.3094772696495056 ], [ 0.19052273035049438, 0.5415607690811157, 0.19052273035049438 ], [ 0, 0, 0.35576173663139343 ], [ 0.6442382335662842, 0, 0 ], [ 0.35576173663139343, 0, 0 ], [ 0, 0.35576173663139343, 0 ], [ 0.5, 0.14423824846744537, 0.5 ], [ 0, 0, 0.6442382335662842 ], [ 0.89326012134552, 0.10673988610506058, 0.89326012134552 ], [ 0.60673987865448, 0.39326012134552, 0.39326012134552 ], [ 0.39326012134552, 0.39326012134552, 0.60673987865448 ], [ 0.60673987865448, 0.60673987865448, 0.60673987865448 ], [ 0.8094772696495056, 0.5415607690811157, 0.8094772696495056 ], [ 0.19052273035049438, 0.45843926072120667, 0.8094772696495056 ], [ 0.8094772696495056, 0.45843926072120667, 0.19052273035049438 ], [ 0.6905227303504944, 0.3094772696495056, 0.9584392309188843 ], [ 0.6905227303504944, 0.6905227303504944, 0.04156074672937393 ], [ 0.04156074672937393, 0.6905227303504944, 0.6905227303504944 ], [ 0.9584392309188843, 0.3094772696495056, 0.6905227303504944 ], [ 0.9584392309188843, 0.6905227303504944, 0.3094772696495056 ], [ 0.3094772696495056, 0.6905227303504944, 0.9584392309188843 ], [ 0.8094772696495056, 0.8094772696495056, 0.5415607690811157 ], [ 0.5415607690811157, 0.8094772696495056, 0.8094772696495056 ], [ 0.6905227303504944, 0.04156074672937393, 0.6905227303504944 ], [ 0.5, 0.5, 0.8557617664337158 ], [ 0.14423824846744537, 0.5, 0.5 ], [ 0.8557617664337158, 0.5, 0.5 ], [ 0.5, 0.8557617664337158, 0.5 ], [ 0, 0.6442382335662842, 0 ], [ 0.5, 0.5, 0.14423824846744537 ], [ 0.17248134315013885, 0.8275186419487, 0.17248134315013885 ], [ 0.32751864194869995, 0.6724813580513, 0.6724813580513 ], [ 0.6724813580513, 0.6724813580513, 0.32751864194869995 ], [ 0.32751864194869995, 0.32751864194869995, 0.32751864194869995 ], [ 0.6724813580513, 0.32751864194869995, 0.6724813580513 ], [ 0.8275186419487, 0.17248134315013885, 0.17248134315013885 ], [ 0.17248134315013885, 0.17248134315013885, 0.8275186419487 ], [ 0.8275186419487, 0.8275186419487, 0.8275186419487 ] ]
{ "a": 8.999354362487793, "b": 8.999354362487793, "c": 8.999354362487793, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn11Rh2
hard_negative
false
null
0
0
-0.269332
true
[ "metallic" ]
null
mp-1368
[ "Cu", "Zn" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
52
2
[ [ 0.6094871759414673, 0.6094871759414673, 0.6094871759414673 ], [ 0.6094871759414673, 0.3905127942562103, 0.3905127942562103 ], [ 0.8905128240585327, 0.8905128240585327, 0.10948719829320908 ], [ 0.3905127942562103, 0.6094871759414673, 0.3905127942562103 ], [ 0.8134867548942566, 0.534708559513092, 0.8134867548942566 ], [ 0.6865132451057434, 0.965291440486908, 0.3134867548942566 ], [ 0.8134867548942566, 0.46529147028923035, 0.1865132451057434 ], [ 0.1865132451057434, 0.8134867548942566, 0.46529147028923035 ], [ 0.6865132451057434, 0.6865132451057434, 0.03470854088664055 ], [ 0.534708559513092, 0.1865132451057434, 0.1865132451057434 ], [ 0.46529147028923035, 0.8134867548942566, 0.1865132451057434 ], [ 0.965291440486908, 0.6865132451057434, 0.3134867548942566 ], [ 0.8134867548942566, 0.1865132451057434, 0.46529147028923035 ], [ 0.8134867548942566, 0.8134867548942566, 0.534708559513092 ], [ 0.534708559513092, 0.8134867548942566, 0.8134867548942566 ], [ 0.1865132451057434, 0.534708559513092, 0.1865132451057434 ], [ 0.10948719829320908, 0.10948719829320908, 0.10948719829320908 ], [ 0.10948719829320908, 0.8905128240585327, 0.8905128240585327 ], [ 0.3905127942562103, 0.3905127942562103, 0.6094871759414673 ], [ 0.8905128240585327, 0.10948719829320908, 0.8905128240585327 ], [ 0.3134867548942566, 0.03470854088664055, 0.3134867548942566 ], [ 0.1865132451057434, 0.46529147028923035, 0.8134867548942566 ], [ 0.3134867548942566, 0.965291440486908, 0.6865132451057434 ], [ 0.6865132451057434, 0.3134867548942566, 0.965291440486908 ], [ 0.1865132451057434, 0.1865132451057434, 0.534708559513092 ], [ 0.03470854088664055, 0.6865132451057434, 0.6865132451057434 ], [ 0.965291440486908, 0.3134867548942566, 0.6865132451057434 ], [ 0.46529147028923035, 0.1865132451057434, 0.8134867548942566 ], [ 0.3134867548942566, 0.6865132451057434, 0.965291440486908 ], [ 0.3134867548942566, 0.3134867548942566, 0.03470854088664055 ], [ 0.03470854088664055, 0.3134867548942566, 0.3134867548942566 ], [ 0.6865132451057434, 0.03470854088664055, 0.6865132451057434 ], [ 0.8276360630989075, 0.8276360630989075, 0.8276360630989075 ], [ 0.6723639369010925, 0.6723639369010925, 0.32763606309890747 ], [ 0.8276360630989075, 0.17236392199993134, 0.17236392199993134 ], [ 0.17236392199993134, 0.8276360630989075, 0.17236392199993134 ], [ 0.6442648768424988, 0, 0 ], [ 0, 0.6442648768424988, 0 ], [ 0, 0.35573509335517883, 0 ], [ 0.35573509335517883, 0, 0 ], [ 0, 0, 0.35573509335517883 ], [ 0, 0, 0.6442648768424988 ], [ 0.32763606309890747, 0.32763606309890747, 0.32763606309890747 ], [ 0.17236392199993134, 0.17236392199993134, 0.8276360630989075 ], [ 0.32763606309890747, 0.6723639369010925, 0.6723639369010925 ], [ 0.6723639369010925, 0.32763606309890747, 0.6723639369010925 ], [ 0.14426490664482117, 0.5, 0.5 ], [ 0.5, 0.14426490664482117, 0.5 ], [ 0.5, 0.8557351231575012, 0.5 ], [ 0.8557351231575012, 0.5, 0.5 ], [ 0.5, 0.5, 0.8557351231575012 ], [ 0.5, 0.5, 0.14426490664482117 ] ]
{ "a": 8.744461059570312, "b": 8.744461059570312, "c": 8.744461059570312, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn8Cu5
hard_negative
false
null
0
0
-0.108454
true
[ "metallic" ]
null
mp-1374
[ "Zr", "Re" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
58
2
[ [ 0, 0, 0 ], [ 0.3137805461883545, 0.3137805461883545, 0.6862194538116455 ], [ 0.6862194538116455, 0.3137805461883545, 0.3137805461883545 ], [ 0.8137805461883545, 0.18621943891048431, 0.8137805461883545 ], [ 0.6862194538116455, 0.6862194538116455, 0.6862194538116455 ], [ 0.5, 0.5, 0.5 ], [ 0.8137805461883545, 0.8137805461883545, 0.18621943891048431 ], [ 0.18621943891048431, 0.8137805461883545, 0.8137805461883545 ], [ 0.3137805461883545, 0.6862194538116455, 0.3137805461883545 ], [ 0.18621943891048431, 0.18621943891048431, 0.18621943891048431 ], [ 0.8597885966300964, 0.8597885966300964, 0.4636823236942291 ], [ 0.6402114033699036, 0.35978859663009644, 0.03631768375635147 ], [ 0.8597885966300964, 0.14021141827106476, 0.5363177061080933 ], [ 0.6402114033699036, 0.9636822938919067, 0.6402114033699036 ], [ 0.14021141827106476, 0.5363177061080933, 0.8597885966300964 ], [ 0.5363177061080933, 0.14021141827106476, 0.8597885966300964 ], [ 0.4636823236942291, 0.14021141827106476, 0.14021141827106476 ], [ 0.4636823236942291, 0.8597885966300964, 0.8597885966300964 ], [ 0.8597885966300964, 0.4636823236942291, 0.8597885966300964 ], [ 0.8597885966300964, 0.5363177061080933, 0.14021141827106476 ], [ 0.03631768375635147, 0.35978859663009644, 0.6402114033699036 ], [ 0.14021141827106476, 0.14021141827106476, 0.4636823236942291 ], [ 0.0911749079823494, 0.0911749079823494, 0.7146321535110474 ], [ 0.9088250994682312, 0.0911749079823494, 0.28536784648895264 ], [ 0.5911749005317688, 0.4088250994682312, 0.7853678464889526 ], [ 0.9088250994682312, 0.7146321535110474, 0.9088250994682312 ], [ 0.9088250994682312, 0.28536784648895264, 0.0911749079823494 ], [ 0.7853678464889526, 0.4088250994682312, 0.5911749005317688 ], [ 0.7146321535110474, 0.9088250994682312, 0.9088250994682312 ], [ 0.7146321535110474, 0.0911749079823494, 0.0911749079823494 ], [ 0.5911749005317688, 0.21463215351104736, 0.5911749005317688 ], [ 0.0911749079823494, 0.28536784648895264, 0.9088250994682312 ], [ 0.28536784648895264, 0.0911749079823494, 0.9088250994682312 ], [ 0.9088250994682312, 0.9088250994682312, 0.7146321535110474 ], [ 0.35978859663009644, 0.35978859663009644, 0.9636822938919067 ], [ 0.14021141827106476, 0.8597885966300964, 0.5363177061080933 ], [ 0.35978859663009644, 0.6402114033699036, 0.03631768375635147 ], [ 0.14021141827106476, 0.4636823236942291, 0.14021141827106476 ], [ 0.6402114033699036, 0.03631768375635147, 0.35978859663009644 ], [ 0.03631768375635147, 0.6402114033699036, 0.35978859663009644 ], [ 0.9636822938919067, 0.6402114033699036, 0.6402114033699036 ], [ 0.9636822938919067, 0.35978859663009644, 0.35978859663009644 ], [ 0.35978859663009644, 0.9636822938919067, 0.35978859663009644 ], [ 0.35978859663009644, 0.03631768375635147, 0.6402114033699036 ], [ 0.5363177061080933, 0.8597885966300964, 0.14021141827106476 ], [ 0.6402114033699036, 0.6402114033699036, 0.9636822938919067 ], [ 0.5911749005317688, 0.5911749005317688, 0.21463215351104736 ], [ 0.4088250994682312, 0.5911749005317688, 0.7853678464889526 ], [ 0.0911749079823494, 0.9088250994682312, 0.28536784648895264 ], [ 0.4088250994682312, 0.21463215351104736, 0.4088250994682312 ], [ 0.4088250994682312, 0.7853678464889526, 0.5911749005317688 ], [ 0.28536784648895264, 0.9088250994682312, 0.0911749079823494 ], [ 0.21463215351104736, 0.4088250994682312, 0.4088250994682312 ], [ 0.21463215351104736, 0.5911749005317688, 0.5911749005317688 ], [ 0.0911749079823494, 0.7146321535110474, 0.0911749079823494 ], [ 0.5911749005317688, 0.7853678464889526, 0.4088250994682312 ], [ 0.7853678464889526, 0.5911749005317688, 0.4088250994682312 ], [ 0.4088250994682312, 0.4088250994682312, 0.21463215351104736 ] ]
{ "a": 9.759142875671387, "b": 9.759142875671387, "c": 9.759142875671387, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zr5Re24
hard_negative
false
null
0
0
-0.21693
true
[ "metallic" ]
null
mp-1818
[ "F", "Si" ]
[ 14, 14, 9, 9, 9, 9, 9, 9, 9, 9 ]
10
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.32875028252601624, 0.6712497472763062, 0.32875028252601624 ], [ 0.17124973237514496, 0.17124973237514496, 0.17124973237514496 ], [ 0.32875028252601624, 0.32875028252601624, 0.6712497472763062 ], [ 0.6712497472763062, 0.32875028252601624, 0.32875028252601624 ], [ 0.8287502527236938, 0.17124973237514496, 0.8287502527236938 ], [ 0.6712497472763062, 0.6712497472763062, 0.6712497472763062 ], [ 0.8287502527236938, 0.8287502527236938, 0.17124973237514496 ], [ 0.17124973237514496, 0.8287502527236938, 0.8287502527236938 ] ]
{ "a": 5.282583713531494, "b": 5.282583713531494, "c": 5.282583713531494, "alpha": 90, "beta": 90, "gamma": 90 }
217
SiF4
general_inorganic
false
null
7.7173
0
-3.306972
false
[ "halide" ]
null
mp-1988
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
58
2
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{ "a": 11.236319541931152, "b": 11.236319541931152, "c": 11.236319541931152, "alpha": 90, "beta": 90, "gamma": 90 }
217
Y5Mg24
hard_negative
false
null
0
0.017898
-0.021755
true
[ "metallic" ]
null
mp-1993
[ "Mg", "Tm" ]
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58
2
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{ "a": 11.154719352722168, "b": 11.154719352722168, "c": 11.154719352722168, "alpha": 90, "beta": 90, "gamma": 90 }
217
Tm5Mg24
hard_negative
false
null
0
0
-0.033175
true
[ "metallic" ]
null
mp-20276
[ "F", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
44
2
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{ "a": 8.438952445983887, "b": 8.438952445983887, "c": 8.438952445983887, "alpha": 90, "beta": 90, "gamma": 90 }
217
U2F9
hard_negative
false
null
0
0
-3.914583
true
[ "halide", "metallic" ]
null
mp-2151
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
58
2
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{ "a": 10.436466217041016, "b": 10.436466217041016, "c": 10.436466217041016, "alpha": 90, "beta": 90, "gamma": 90 }
217
Mg17Al12
hard_negative
false
null
0
0
-0.009332
true
[ "metallic" ]
null
mp-21613
[ "K", "Pb" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
58
2
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{ "a": 12.455545425415039, "b": 12.455545425415039, "c": 12.455545425415039, "alpha": 90, "beta": 90, "gamma": 90 }
217
K5Pb24
hard_negative
false
null
0
0
-0.1523
true
[ "metallic" ]
null
mp-2218
[ "Mg", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
58
2
[ [ 0.18640588223934174, 0.8135941028594971, 0.18640588223934174 ], [ 0.8135941028594971, 0.18640588223934174, 0.18640588223934174 ], [ 0.6864058971405029, 0.6864058971405029, 0.31359410285949707 ], [ 0.8135941028594971, 0.8135941028594971, 0.8135941028594971 ], [ 0, 0, 0 ], [ 0.6864058971405029, 0.31359410285949707, 0.6864058971405029 ], [ 0.31359410285949707, 0.6864058971405029, 0.6864058971405029 ], [ 0.18640588223934174, 0.18640588223934174, 0.8135941028594971 ], [ 0.31359410285949707, 0.31359410285949707, 0.31359410285949707 ], [ 0.5, 0.5, 0.5 ], [ 0.9103534817695618, 0.28002315759658813, 0.9103534817695618 ], [ 0.28002315759658813, 0.08964651823043823, 0.08964651823043823 ], [ 0.5896465182304382, 0.5896465182304382, 0.7800231575965881 ], [ 0.08964651823043823, 0.9103534817695618, 0.7199768424034119 ], [ 0.7199768424034119, 0.9103534817695618, 0.08964651823043823 ], [ 0.8563950657844543, 0.5329158306121826, 0.8563950657844543 ], [ 0.6436049342155457, 0.9670841693878174, 0.35639506578445435 ], [ 0.8563950657844543, 0.467084139585495, 0.14360491931438446 ], [ 0.14360491931438446, 0.8563950657844543, 0.467084139585495 ], [ 0.6436049342155457, 0.6436049342155457, 0.03291584923863411 ], [ 0.5329158306121826, 0.14360491931438446, 0.14360491931438446 ], [ 0.467084139585495, 0.8563950657844543, 0.14360491931438446 ], [ 0.9670841693878174, 0.6436049342155457, 0.35639506578445435 ], [ 0.8563950657844543, 0.14360491931438446, 0.467084139585495 ], [ 0.8563950657844543, 0.8563950657844543, 0.5329158306121826 ], [ 0.5329158306121826, 0.8563950657844543, 0.8563950657844543 ], [ 0.14360491931438446, 0.5329158306121826, 0.14360491931438446 ], [ 0.08964651823043823, 0.28002315759658813, 0.08964651823043823 ], [ 0.9103534817695618, 0.7199768424034119, 0.08964651823043823 ], [ 0.5896465182304382, 0.21997682750225067, 0.41035348176956177 ], [ 0.9103534817695618, 0.08964651823043823, 0.7199768424034119 ], [ 0.9103534817695618, 0.9103534817695618, 0.28002315759658813 ], [ 0.28002315759658813, 0.9103534817695618, 0.9103534817695618 ], [ 0.21997682750225067, 0.5896465182304382, 0.41035348176956177 ], [ 0.41035348176956177, 0.7800231575965881, 0.41035348176956177 ], [ 0.7800231575965881, 0.5896465182304382, 0.5896465182304382 ], [ 0.08964651823043823, 0.08964651823043823, 0.28002315759658813 ], [ 0.5896465182304382, 0.41035348176956177, 0.21997682750225067 ], [ 0.21997682750225067, 0.41035348176956177, 0.5896465182304382 ], [ 0.35639506578445435, 0.03291584923863411, 0.35639506578445435 ], [ 0.14360491931438446, 0.467084139585495, 0.8563950657844543 ], [ 0.35639506578445435, 0.9670841693878174, 0.6436049342155457 ], [ 0.6436049342155457, 0.35639506578445435, 0.9670841693878174 ], [ 0.14360491931438446, 0.14360491931438446, 0.5329158306121826 ], [ 0.03291584923863411, 0.6436049342155457, 0.6436049342155457 ], [ 0.9670841693878174, 0.35639506578445435, 0.6436049342155457 ], [ 0.467084139585495, 0.14360491931438446, 0.8563950657844543 ], [ 0.35639506578445435, 0.6436049342155457, 0.9670841693878174 ], [ 0.35639506578445435, 0.35639506578445435, 0.03291584923863411 ], [ 0.03291584923863411, 0.35639506578445435, 0.35639506578445435 ], [ 0.6436049342155457, 0.03291584923863411, 0.6436049342155457 ], [ 0.5896465182304382, 0.7800231575965881, 0.5896465182304382 ], [ 0.41035348176956177, 0.21997682750225067, 0.5896465182304382 ], [ 0.08964651823043823, 0.7199768424034119, 0.9103534817695618 ], [ 0.41035348176956177, 0.5896465182304382, 0.21997682750225067 ], [ 0.41035348176956177, 0.41035348176956177, 0.7800231575965881 ], [ 0.7800231575965881, 0.41035348176956177, 0.41035348176956177 ], [ 0.7199768424034119, 0.08964651823043823, 0.9103534817695618 ] ]
{ "a": 11.168342590332031, "b": 11.168342590332031, "c": 11.168342590332031, "alpha": 90, "beta": 90, "gamma": 90 }
217
Er5Mg24
hard_negative
false
null
0
0.013092
-0.009714
true
[ "metallic" ]
null
mp-27873
[ "O", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.28553399443626404, 0.28553399443626404, 0.7144659757614136 ], [ 0.7144659757614136, 0.28553399443626404, 0.28553399443626404 ], [ 0.28553399443626404, 0.7144659757614136, 0.28553399443626404 ], [ 0.21446600556373596, 0.21446600556373596, 0.21446600556373596 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0 ], [ 0.7855340242385864, 0.7855340242385864, 0.21446600556373596 ], [ 0.21446600556373596, 0.7855340242385864, 0.7855340242385864 ], [ 0.7855340242385864, 0.21446600556373596, 0.7855340242385864 ], [ 0.7144659757614136, 0.7144659757614136, 0.7144659757614136 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.35562899708747864, 0.35562899708747864, 0.35562899708747864 ], [ 0.14437100291252136, 0.855629026889801, 0.14437100291252136 ], [ 0.855629026889801, 0.14437100291252136, 0.14437100291252136 ], [ 0.14437100291252136, 0.14437100291252136, 0.855629026889801 ], [ 0.855629026889801, 0.855629026889801, 0.855629026889801 ], [ 0.644370973110199, 0.35562899708747864, 0.644370973110199 ], [ 0.35562899708747864, 0.644370973110199, 0.644370973110199 ], [ 0.644370973110199, 0.644370973110199, 0.35562899708747864 ] ]
{ "a": 7.525507926940918, "b": 7.525507926940918, "c": 7.525507926940918, "alpha": 90, "beta": 90, "gamma": 90 }
217
Ta2O
hard_negative
false
null
0
1.78633
0.224601
true
[ "oxide", "metallic" ]
null
mp-30361
[ "Zn", "Ag" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
52
2
[ [ 0.1853841245174408, 0.1853841245174408, 0.47055724263191223 ], [ 0.02944275550544262, 0.3146158754825592, 0.6853841543197632 ], [ 0.8146158456802368, 0.5294427275657654, 0.1853841245174408 ], [ 0.8146158456802368, 0.47055724263191223, 0.8146158456802368 ], [ 0.47055724263191223, 0.8146158456802368, 0.8146158456802368 ], [ 0.47055724263191223, 0.1853841245174408, 0.1853841245174408 ], [ 0.5294427275657654, 0.1853841245174408, 0.8146158456802368 ], [ 0.1853841245174408, 0.5294427275657654, 0.8146158456802368 ], [ 0.6853841543197632, 0.9705572724342346, 0.6853841543197632 ], [ 0.8146158456802368, 0.1853841245174408, 0.5294427275657654 ], [ 0.10958940535783768, 0.10958940535783768, 0.8904106020927429 ], [ 0.8904106020927429, 0.10958940535783768, 0.10958940535783768 ], [ 0.6095893979072571, 0.3904106020927429, 0.6095893979072571 ], [ 0.8904106020927429, 0.8904106020927429, 0.8904106020927429 ], [ 0.8146158456802368, 0.8146158456802368, 0.47055724263191223 ], [ 0.6853841543197632, 0.3146158754825592, 0.02944275550544262 ], [ 0.6853841543197632, 0.6853841543197632, 0.9705572724342346 ], [ 0.5294427275657654, 0.8146158456802368, 0.1853841245174408 ], [ 0.3146158754825592, 0.02944275550544262, 0.6853841543197632 ], [ 0.3146158754825592, 0.9705572724342346, 0.3146158754825592 ], [ 0.9705572724342346, 0.3146158754825592, 0.3146158754825592 ], [ 0.9705572724342346, 0.6853841543197632, 0.6853841543197632 ], [ 0.02944275550544262, 0.6853841543197632, 0.3146158754825592 ], [ 0.6853841543197632, 0.02944275550544262, 0.3146158754825592 ], [ 0.1853841245174408, 0.47055724263191223, 0.1853841245174408 ], [ 0.3146158754825592, 0.6853841543197632, 0.02944275550544262 ], [ 0.6095893979072571, 0.6095893979072571, 0.3904106020927429 ], [ 0.3904106020927429, 0.6095893979072571, 0.6095893979072571 ], [ 0.10958940535783768, 0.8904106020927429, 0.10958940535783768 ], [ 0.3904106020927429, 0.3904106020927429, 0.3904106020927429 ], [ 0.3146158754825592, 0.3146158754825592, 0.9705572724342346 ], [ 0.1853841245174408, 0.8146158456802368, 0.5294427275657654 ], [ 0, 0.6463038325309753, 0 ], [ 0, 0, 0.35369613766670227 ], [ 0, 0, 0.6463038325309753 ], [ 0.35369613766670227, 0, 0 ], [ 0.6463038325309753, 0, 0 ], [ 0, 0.35369613766670227, 0 ], [ 0.6796088814735413, 0.6796088814735413, 0.6796088814735413 ], [ 0.8203911185264587, 0.17960888147354126, 0.8203911185264587 ], [ 0.6796088814735413, 0.32039111852645874, 0.32039111852645874 ], [ 0.32039111852645874, 0.32039111852645874, 0.6796088814735413 ], [ 0.5, 0.14630384743213654, 0.5 ], [ 0.5, 0.5, 0.8536961674690247 ], [ 0.5, 0.5, 0.14630384743213654 ], [ 0.8536961674690247, 0.5, 0.5 ], [ 0.14630384743213654, 0.5, 0.5 ], [ 0.5, 0.8536961674690247, 0.5 ], [ 0.17960888147354126, 0.17960888147354126, 0.17960888147354126 ], [ 0.32039111852645874, 0.6796088814735413, 0.32039111852645874 ], [ 0.17960888147354126, 0.8203911185264587, 0.8203911185264587 ], [ 0.8203911185264587, 0.8203911185264587, 0.17960888147354126 ] ]
{ "a": 9.294158935546875, "b": 9.294158935546875, "c": 9.294158935546875, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn8Ag5
hard_negative
false
null
0
0.006047
-0.023235
true
[ "metallic" ]
null
mp-30747
[ "Zn", "Ir" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 77, 77, 77, 77, 77, 77, 77, 77 ]
52
2
[ [ 0.1911977231502533, 0.5420559048652649, 0.1911977231502533 ], [ 0.042055893689394, 0.3088022768497467, 0.3088022768497467 ], [ 0.3088022768497467, 0.3088022768497467, 0.042055893689394 ], [ 0.3088022768497467, 0.6911977529525757, 0.9579440951347351 ], [ 0.10579787939786911, 0.10579787939786911, 0.10579787939786911 ], [ 0.3942021131515503, 0.3942021131515503, 0.6057978868484497 ], [ 0.10579787939786911, 0.8942021131515503, 0.8942021131515503 ], [ 0.8942021131515503, 0.10579787939786911, 0.8942021131515503 ], [ 0, 0, 0.3566591441631317 ], [ 0.6433408260345459, 0, 0 ], [ 0.3566591441631317, 0, 0 ], [ 0, 0.3566591441631317, 0 ], [ 0, 0.6433408260345459, 0 ], [ 0, 0, 0.6433408260345459 ], [ 0.3088022768497467, 0.042055893689394, 0.3088022768497467 ], [ 0.6911977529525757, 0.9579440951347351, 0.3088022768497467 ], [ 0.3088022768497467, 0.9579440951347351, 0.6911977529525757 ], [ 0.6911977529525757, 0.3088022768497467, 0.9579440951347351 ], [ 0.1911977231502533, 0.1911977231502533, 0.5420559048652649 ], [ 0.5420559048652649, 0.1911977231502533, 0.1911977231502533 ], [ 0.9579440951347351, 0.3088022768497467, 0.6911977529525757 ], [ 0.9579440951347351, 0.6911977529525757, 0.3088022768497467 ], [ 0.6911977529525757, 0.042055893689394, 0.6911977529525757 ], [ 0.5420559048652649, 0.8088022470474243, 0.8088022470474243 ], [ 0.8088022470474243, 0.8088022470474243, 0.5420559048652649 ], [ 0.8088022470474243, 0.1911977231502533, 0.4579440951347351 ], [ 0.6057978868484497, 0.6057978868484497, 0.6057978868484497 ], [ 0.8942021131515503, 0.8942021131515503, 0.10579787939786911 ], [ 0.6057978868484497, 0.3942021131515503, 0.3942021131515503 ], [ 0.3942021131515503, 0.6057978868484497, 0.3942021131515503 ], [ 0.5, 0.5, 0.8566591739654541 ], [ 0.1433408558368683, 0.5, 0.5 ], [ 0.8566591739654541, 0.5, 0.5 ], [ 0.5, 0.8566591739654541, 0.5 ], [ 0.5, 0.1433408558368683, 0.5 ], [ 0.5, 0.5, 0.1433408558368683 ], [ 0.8088022470474243, 0.5420559048652649, 0.8088022470474243 ], [ 0.1911977231502533, 0.4579440951347351, 0.8088022470474243 ], [ 0.8088022470474243, 0.4579440951347351, 0.1911977231502533 ], [ 0.1911977231502533, 0.8088022470474243, 0.4579440951347351 ], [ 0.6911977529525757, 0.6911977529525757, 0.042055893689394 ], [ 0.042055893689394, 0.6911977529525757, 0.6911977529525757 ], [ 0.4579440951347351, 0.8088022470474243, 0.1911977231502533 ], [ 0.4579440951347351, 0.1911977231502533, 0.8088022470474243 ], [ 0.17317533493041992, 0.8268246650695801, 0.17317533493041992 ], [ 0.8268246650695801, 0.17317533493041992, 0.17317533493041992 ], [ 0.17317533493041992, 0.17317533493041992, 0.8268246650695801 ], [ 0.3268246650695801, 0.3268246650695801, 0.3268246650695801 ], [ 0.6731753349304199, 0.3268246650695801, 0.6731753349304199 ], [ 0.3268246650695801, 0.6731753349304199, 0.6731753349304199 ], [ 0.6731753349304199, 0.6731753349304199, 0.3268246650695801 ], [ 0.8268246650695801, 0.8268246650695801, 0.8268246650695801 ] ]
{ "a": 9.030754089355469, "b": 9.030754089355469, "c": 9.030754089355469, "alpha": 90, "beta": 90, "gamma": 90 }
217
Zn11Ir2
hard_negative
false
null
0
0
-0.225846
true
[ "metallic" ]
null
mp-393
[ "S", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
46
2
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{ "a": 8.992424964904785, "b": 8.992424964904785, "c": 8.992424964904785, "alpha": 90, "beta": 90, "gamma": 90 }
217
Pd16S7
hard_negative
false
null
0
0
-0.306647
true
[ "sulfide", "metallic" ]
null
mp-518
[ "Ti", "Re" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
58
2
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{ "a": 9.616875648498535, "b": 9.616875648498535, "c": 9.616875648498535, "alpha": 90, "beta": 90, "gamma": 90 }
217
Ti5Re24
hard_negative
false
null
0
0
-0.262113
true
[ "metallic" ]
null
mp-561543
[ "Be", "F" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
36
2
[ [ 0.5, 0.25, 0 ], [ 0.5, 0, 0.75 ], [ 0.25, 0.5, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.25, 0.5 ], [ 0.25, 0, 0.5 ], [ 0, 0.75, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.75, 0, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.75, 0 ], [ 0.75, 0.5, 0 ], [ 0.5548475980758667, 0.14284618198871613, 0.14284618198871613 ], [ 0.9451524019241333, 0.35715383291244507, 0.6428461670875549 ], [ 0.5548475980758667, 0.8571538329124451, 0.8571538329124451 ], [ 0.8571538329124451, 0.14284618198871613, 0.4451524317264557 ], [ 0.14284618198871613, 0.14284618198871613, 0.5548475980758667 ], [ 0.14284618198871613, 0.8571538329124451, 0.4451524317264557 ], [ 0.14284618198871613, 0.4451524317264557, 0.8571538329124451 ], [ 0.35715383291244507, 0.9451524019241333, 0.6428461670875549 ], [ 0.14284618198871613, 0.5548475980758667, 0.14284618198871613 ], [ 0.35715383291244507, 0.35715383291244507, 0.05484757944941521 ], [ 0.8571538329124451, 0.5548475980758667, 0.8571538329124451 ], [ 0.4451524317264557, 0.14284618198871613, 0.8571538329124451 ], [ 0.05484757944941521, 0.6428461670875549, 0.6428461670875549 ], [ 0.4451524317264557, 0.8571538329124451, 0.14284618198871613 ], [ 0.05484757944941521, 0.35715383291244507, 0.35715383291244507 ], [ 0.35715383291244507, 0.6428461670875549, 0.9451524019241333 ], [ 0.6428461670875549, 0.6428461670875549, 0.05484757944941521 ], [ 0.6428461670875549, 0.35715383291244507, 0.9451524019241333 ], [ 0.6428461670875549, 0.9451524019241333, 0.35715383291244507 ], [ 0.8571538329124451, 0.4451524317264557, 0.14284618198871613 ], [ 0.6428461670875549, 0.05484757944941521, 0.6428461670875549 ], [ 0.8571538329124451, 0.8571538329124451, 0.5548475980758667 ], [ 0.35715383291244507, 0.05484757944941521, 0.35715383291244507 ], [ 0.9451524019241333, 0.6428461670875549, 0.35715383291244507 ] ]
{ "a": 8.286211013793945, "b": 8.286211013793945, "c": 8.286211013793945, "alpha": 90, "beta": 90, "gamma": 90 }
217
BeF2
general_inorganic
false
null
8.0368
0
-3.551075
false
[ "halide" ]
null
mp-567490
[ "Hf", "Re" ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75 ]
58
2
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{ "a": 9.729822158813477, "b": 9.729822158813477, "c": 9.729822158813477, "alpha": 90, "beta": 90, "gamma": 90 }
217
Hf5Re24
hard_negative
false
null
0
0
-0.258195
true
[ "metallic" ]
null
mp-567857
[ "Ag", "Cd" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
52
2
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{ "a": 10.032353401184082, "b": 10.032353401184082, "c": 10.032353401184082, "alpha": 90, "beta": 90, "gamma": 90 }
217
Cd8Ag5
hard_negative
false
null
0
0
-0.053803
true
[ "metallic" ]
null
mp-570227
[ "Be", "Cl" ]
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144
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{ "a": 19.788713455200195, "b": 19.788713455200195, "c": 19.788713455200195, "alpha": 90, "beta": 90, "gamma": 90 }
217
BeCl2
general_inorganic
false
null
6.636
0.014751
-1.831423
false
[ "halide" ]
null
mp-600096
[ "O", "Si" ]
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144
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{ "a": 17.946107864379883, "b": 17.946107864379883, "c": 17.946107864379883, "alpha": 90, "beta": 90, "gamma": 90 }
217
SiO2
general_inorganic
false
null
6.1453
0.144435
-3.128397
false
[ "oxide", "silicate" ]
null
mp-672670
[ "Mg", "Dy" ]
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58
2
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{ "a": 11.212136268615723, "b": 11.212136268615723, "c": 11.212136268615723, "alpha": 90, "beta": 90, "gamma": 90 }
217
Dy5Mg24
hard_negative
false
null
0
0.021822
-0.011971
true
[ "metallic" ]
null
mp-680721
[ "Ga", "Se" ]
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144
2
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{ "a": 22.108596801757812, "b": 22.108596801757812, "c": 22.108596801757812, "alpha": 90, "beta": 90, "gamma": 90 }
217
GaSe2
hard_negative
false
null
0
0.228429
-0.355627
true
[ "metallic" ]
null
mp-9816
[ "F", "Ge" ]
[ 32, 32, 9, 9, 9, 9, 9, 9, 9, 9 ]
10
2
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{ "a": 5.311999797821045, "b": 5.311999797821045, "c": 5.311999797821045, "alpha": 90, "beta": 90, "gamma": 90 }
217
GeF4
general_inorganic
false
null
5.5005
0
-2.463361
false
[ "halide" ]
null
mp-1074
[ "Si", "Rb" ]
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64
2
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{ "a": 13.099255561828613, "b": 13.099255561828613, "c": 13.099255561828613, "alpha": 90, "beta": 90, "gamma": 90 }
218
RbSi
general_inorganic
false
null
1.4125
0
-0.005613
false
null
null
mp-1210452
[ "S", "Cl" ]
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160
2
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{ "a": 16.346099853515625, "b": 16.346099853515625, "c": 16.346099853515625, "alpha": 90, "beta": 90, "gamma": 90 }
218
SCl4
general_inorganic
false
null
2.7585
0
-0.167416
false
[ "sulfide", "halide" ]
null
mp-1217
[ "Si", "K" ]
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64
2
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{ "a": 12.6235990524292, "b": 12.6235990524292, "c": 12.6235990524292, "alpha": 90, "beta": 90, "gamma": 90 }
218
KSi
general_inorganic
false
null
1.3548
0
-0.137307
false
null
null
mp-1273
[ "Ge", "Cs" ]
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64
2
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{ "a": 13.726523399353027, "b": 13.726523399353027, "c": 13.726523399353027, "alpha": 90, "beta": 90, "gamma": 90 }
218
CsGe
general_inorganic
false
null
1.3311
0
-0.205434
false
null
null
mp-1370
[ "Si", "Cs" ]
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64
2
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{ "a": 13.624472618103027, "b": 13.624472618103027, "c": 13.624472618103027, "alpha": 90, "beta": 90, "gamma": 90 }
218
CsSi
general_inorganic
false
null
1.5634
0
-0.151712
false
null
null
mp-1888
[ "Ge", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
64
2
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{ "a": 13.212708473205566, "b": 13.212708473205566, "c": 13.212708473205566, "alpha": 90, "beta": 90, "gamma": 90 }
218
RbGe
general_inorganic
false
null
1.0044
0
-0.191718
false
null
null
mp-2146
[ "K", "Ge" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
64
2
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{ "a": 12.7243013381958, "b": 12.7243013381958, "c": 12.7243013381958, "alpha": 90, "beta": 90, "gamma": 90 }
218
KGe
general_inorganic
false
null
0.9083
0
-0.202145
false
null
null
mp-554791
[ "O", "Ru" ]
[ 44, 44, 44, 44, 44, 44, 44, 44, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
40
2
[ [ 0.75, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.25 ], [ 0, 0.25, 0.5 ], [ 0, 0, 0 ], [ 0.25, 0.5, 0 ], [ 0.5, 0, 0.75 ], [ 0, 0.75, 0.5 ], [ 0.6153578162193298, 0.8846816420555115, 0.6352666020393372 ], [ 0.11531837284564972, 0.36473336815834045, 0.6153578162193298 ], [ 0.3846816420555115, 0.8846421837806702, 0.8647333979606628 ], [ 0.6151739358901978, 0.38482606410980225, 0.6151739358901978 ], [ 0.8848260641098022, 0.11517395079135895, 0.11517395079135895 ], [ 0.6153578162193298, 0.11531837284564972, 0.36473336815834045 ], [ 0.6153183579444885, 0.11535783857107162, 0.8647333979606628 ], [ 0.11535783857107162, 0.8647333979606628, 0.6153183579444885 ], [ 0.11517395079135895, 0.11517395079135895, 0.8848260641098022 ], [ 0.13526661694049835, 0.6153183579444885, 0.8846421837806702 ], [ 0.8846816420555115, 0.36473336815834045, 0.3846421539783478 ], [ 0.13526661694049835, 0.3846816420555115, 0.11535783857107162 ], [ 0.11517395079135895, 0.8848260641098022, 0.11517395079135895 ], [ 0.36473336815834045, 0.6153578162193298, 0.11531837284564972 ], [ 0.3846421539783478, 0.8846816420555115, 0.36473336815834045 ], [ 0.11531837284564972, 0.6352666020393372, 0.3846421539783478 ], [ 0.38482606410980225, 0.6151739358901978, 0.6151739358901978 ], [ 0.8846421837806702, 0.8647333979606628, 0.3846816420555115 ], [ 0.6352666020393372, 0.6153578162193298, 0.8846816420555115 ], [ 0.36473336815834045, 0.3846421539783478, 0.8846816420555115 ], [ 0.8647333979606628, 0.3846816420555115, 0.8846421837806702 ], [ 0.6153183579444885, 0.8846421837806702, 0.13526661694049835 ], [ 0.38482606410980225, 0.38482606410980225, 0.38482606410980225 ], [ 0.6151739358901978, 0.6151739358901978, 0.38482606410980225 ], [ 0.6352666020393372, 0.3846421539783478, 0.11531837284564972 ], [ 0.8846421837806702, 0.13526661694049835, 0.6153183579444885 ], [ 0.11535783857107162, 0.13526661694049835, 0.3846816420555115 ], [ 0.3846421539783478, 0.11531837284564972, 0.6352666020393372 ], [ 0.8647333979606628, 0.6153183579444885, 0.11535783857107162 ], [ 0.8846816420555115, 0.6352666020393372, 0.6153578162193298 ], [ 0.3846816420555115, 0.11535783857107162, 0.13526661694049835 ], [ 0.8848260641098022, 0.8848260641098022, 0.8848260641098022 ] ]
{ "a": 8.466755867004395, "b": 8.466755867004395, "c": 8.466755867004395, "alpha": 90, "beta": 90, "gamma": 90 }
218
RuO4
general_inorganic
false
null
2.4654
0
-1.181974
false
[ "oxide" ]
null
mp-571056
[ "Sn", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
64
2
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{ "a": 14.682117462158203, "b": 14.682117462158203, "c": 14.682117462158203, "alpha": 90, "beta": 90, "gamma": 90 }
218
CsSn
general_inorganic
false
null
1.266
0
-0.407444
false
null
null
mp-667320
[ "Cl", "Se" ]
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160
2
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{ "a": 16.941884994506836, "b": 16.941884994506836, "c": 16.941884994506836, "alpha": 90, "beta": 90, "gamma": 90 }
218
SeCl4
general_inorganic
false
null
2.9348
0.0138
-0.336026
false
[ "halide" ]
null
mp-27189
[ "Si", "Cl" ]
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{ "a": 18.288461685180664, "b": 18.288461685180664, "c": 18.288461685180664, "alpha": 90, "beta": 90, "gamma": 90 }
219
Si3Cl8
general_inorganic
false
null
4.6896
0.016294
-1.212599
false
[ "halide" ]
null
mp-29688
[ "Cl", "Ge" ]
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{ "a": 17.620027542114258, "b": 17.620027542114258, "c": 17.620027542114258, "alpha": 90, "beta": 90, "gamma": 90 }
219
Ge3Cl8
general_inorganic
false
null
3.1917
0.001268
-0.911488
false
[ "halide" ]
null
mp-1218088
[ "Sn", "Ta" ]
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40
2
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{ "a": 5.709814071655273, "b": 9.936054229736328, "c": 17.8052921295166, "alpha": 90, "beta": 90, "gamma": 90 }
22
Ta2Sn3
hard_negative
false
null
0
0.443962
0.403146
true
[ "metallic" ]
null
mp-1220248
[ "O", "Rb" ]
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152
2
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0.9933760166168213, 0.25 ], [ 0.25, 0.5066239833831787, 0.25 ], [ 0.25, 0.25, 0.009713999927043915 ], [ 0.25, 0.25, 0.4902859926223755 ], [ 0.49943599104881287, 0.75, 0.25 ], [ 0.0005639999872073531, 0.75, 0.25 ] ]
{ "a": 19.666221618652344, "b": 22.73756217956543, "c": 23.804420471191406, "alpha": 90, "beta": 90, "gamma": 90 }
22
Rb16O3
hard_negative
false
null
0
0.072845
-0.498471
true
[ "oxide", "metallic" ]
null
mp-1221769
[ "B", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 5, 5, 5, 5, 5, 5, 5, 5 ]
40
2
[ [ 0.75, 0.75, 0.8322950005531311 ], [ 0.75, 0.75, 0.6677049994468689 ], [ 0, 0, 0.9188219904899597 ], [ 0.5, 0, 0.5811780095100403 ], [ 0.25, 0.9217280149459839, 0.75 ], [ 0.5, 0.8435279726982117, 0 ], [ 0.25, 0.5782719850540161, 0.75 ], [ 0, 0.6564720273017883, 0 ], [ 0.75, 0.25, 0.3322950005531311 ], [ 0.75, 0.25, 0.1677049994468689 ], [ 0, 0.5, 0.4188219904899597 ], [ 0.5, 0.5, 0.08117800205945969 ], [ 0.25, 0.4217279851436615, 0.25 ], [ 0.5, 0.34352800250053406, 0.5 ], [ 0.25, 0.07827199995517731, 0.25 ], [ 0, 0.15647199749946594, 0.5 ], [ 0.25, 0.75, 0.3322950005531311 ], [ 0.25, 0.75, 0.1677049994468689 ], [ 0.5, 0, 0.4188219904899597 ], [ 0, 0, 0.08117800205945969 ], [ 0.75, 0.9217280149459839, 0.25 ], [ 0, 0.8435279726982117, 0.5 ], [ 0.75, 0.5782719850540161, 0.25 ], [ 0.5, 0.6564720273017883, 0.5 ], [ 0.25, 0.25, 0.8322950005531311 ], [ 0.25, 0.25, 0.6677049994468689 ], [ 0.5, 0.5, 0.9188219904899597 ], [ 0, 0.5, 0.5811780095100403 ], [ 0.75, 0.4217279851436615, 0.75 ], [ 0, 0.34352800250053406, 0 ], [ 0.75, 0.07827199995517731, 0.75 ], [ 0.5, 0.15647199749946594, 0 ], [ 0.25, 0.75, 0.6251630187034607 ], [ 0.25, 0.75, 0.8748369812965393 ], [ 0.25, 0.25, 0.1251630038022995 ], [ 0.25, 0.25, 0.3748370110988617 ], [ 0.75, 0.75, 0.1251630038022995 ], [ 0.75, 0.75, 0.3748370110988617 ], [ 0.75, 0.25, 0.6251630187034607 ], [ 0.75, 0.25, 0.8748369812965393 ] ]
{ "a": 4.0448899269104, "b": 7.060855865478516, "c": 13.925689697265625, "alpha": 90, "beta": 90, "gamma": 90 }
22
Mn4B
hard_negative
false
null
0
0.103064
-0.108209
true
[ "metallic" ]
null
mp-1226275
[ "B", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 5, 5, 5, 5, 5, 5, 5, 5 ]
40
2
[ [ 0.75, 0.75, 0.6650779843330383 ], [ 0.75, 0.75, 0.8349220156669617 ], [ 0.5, 0, 0.5854970216751099 ], [ 0, 0, 0.9145029783248901 ], [ 0.25, 0.9195050001144409, 0.75 ], [ 0.5, 0.843209981918335, 0 ], [ 0.25, 0.5804949998855591, 0.75 ], [ 0, 0.656790018081665, 0 ], [ 0.75, 0.25, 0.16507799923419952 ], [ 0.75, 0.25, 0.3349219858646393 ], [ 0.5, 0.5, 0.08549699932336807 ], [ 0, 0.5, 0.4145030081272125 ], [ 0.25, 0.4195050001144409, 0.25 ], [ 0.5, 0.34321001172065735, 0.5 ], [ 0.25, 0.08049499988555908, 0.25 ], [ 0, 0.15679000318050385, 0.5 ], [ 0.25, 0.75, 0.16507799923419952 ], [ 0.25, 0.75, 0.3349219858646393 ], [ 0, 0, 0.08549699932336807 ], [ 0.5, 0, 0.4145030081272125 ], [ 0.75, 0.9195050001144409, 0.25 ], [ 0, 0.843209981918335, 0.5 ], [ 0.75, 0.5804949998855591, 0.25 ], [ 0.5, 0.656790018081665, 0.5 ], [ 0.25, 0.25, 0.6650779843330383 ], [ 0.25, 0.25, 0.8349220156669617 ], [ 0, 0.5, 0.5854970216751099 ], [ 0.5, 0.5, 0.9145029783248901 ], [ 0.75, 0.4195050001144409, 0.75 ], [ 0, 0.34321001172065735, 0 ], [ 0.75, 0.08049499988555908, 0.75 ], [ 0.5, 0.15679000318050385, 0 ], [ 0.25, 0.75, 0.8748160004615784 ], [ 0.25, 0.75, 0.6251839995384216 ], [ 0.25, 0.25, 0.37481600046157837 ], [ 0.25, 0.25, 0.12518399953842163 ], [ 0.75, 0.75, 0.37481600046157837 ], [ 0.75, 0.75, 0.12518399953842163 ], [ 0.75, 0.25, 0.8748160004615784 ], [ 0.75, 0.25, 0.6251839995384216 ] ]
{ "a": 4.131127834320068, "b": 7.3570380210876465, "c": 14.2572660446167, "alpha": 90, "beta": 90, "gamma": 90 }
22
Cr4B
hard_negative
false
null
0
0.303137
0.138831
true
[ "metallic" ]
null
mp-1014347
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
28
2
[ [ 0.375, 0, 0.25 ], [ 0.125, 0, 0.75 ], [ 0, 0.75, 0.125 ], [ 0, 0.25, 0.375 ], [ 0.75, 0.125, 0 ], [ 0.25, 0.375, 0 ], [ 0.875, 0.5, 0.75 ], [ 0.625, 0.5, 0.25 ], [ 0.5, 0.25, 0.625 ], [ 0.5, 0.75, 0.875 ], [ 0.25, 0.625, 0.5 ], [ 0.75, 0.875, 0.5 ], [ 0.28090900182724, 0.21909099817276, 0.78090900182724 ], [ 0.78090900182724, 0.28090900182724, 0.21909099817276 ], [ 0.21909099817276, 0.21909099817276, 0.21909099817276 ], [ 0.21909099817276, 0.78090900182724, 0.28090900182724 ], [ 0.03090899996459484, 0.53090900182724, 0.96909099817276 ], [ 0.53090900182724, 0.96909099817276, 0.03090899996459484 ], [ 0.46909099817276, 0.46909099817276, 0.46909099817276 ], [ 0.96909099817276, 0.03090899996459484, 0.53090900182724 ], [ 0.78090900182724, 0.71909099817276, 0.28090900182724 ], [ 0.28090900182724, 0.78090900182724, 0.71909099817276 ], [ 0.71909099817276, 0.71909099817276, 0.71909099817276 ], [ 0.71909099817276, 0.28090900182724, 0.78090900182724 ], [ 0.53090900182724, 0.03090899996459484, 0.46909099817276 ], [ 0.03090899996459484, 0.46909099817276, 0.53090900182724 ], [ 0.96909099817276, 0.96909099817276, 0.96909099817276 ], [ 0.46909099817276, 0.53090900182724, 0.03090899996459484 ] ]
{ "a": 6.802852153778076, "b": 6.802852153778076, "c": 6.802852153778076, "alpha": 90, "beta": 90, "gamma": 90 }
220
Cr3N4
hard_negative
false
null
0
0.162545
-0.479615
true
[ "metallic" ]
null
mp-1103738
[ "S", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
28
2
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{ "a": 8.60011100769043, "b": 8.60011100769043, "c": 8.60011100769043, "alpha": 90, "beta": 90, "gamma": 90 }
220
Eu3S4
hard_negative
false
null
0
0
-2.140965
true
[ "sulfide", "metallic" ]
null
mp-1104641
[ "Eu", "Bi" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
28
2
[ [ 0.9281023740768433, 0.07189764082431793, 0.5718976259231567 ], [ 0.07189764082431793, 0.5718976259231567, 0.9281023740768433 ], [ 0.07189764082431793, 0.42810237407684326, 0.5718976259231567 ], [ 0.42810237407684326, 0.42810237407684326, 0.42810237407684326 ], [ 0.32189762592315674, 0.8218976259231567, 0.6781023740768433 ], [ 0.6781023740768433, 0.32189762592315674, 0.8218976259231567 ], [ 0.8218976259231567, 0.6781023740768433, 0.32189762592315674 ], [ 0.17810235917568207, 0.17810235917568207, 0.17810235917568207 ], [ 0.42810237407684326, 0.5718976259231567, 0.07189764082431793 ], [ 0.5718976259231567, 0.07189764082431793, 0.42810237407684326 ], [ 0.5718976259231567, 0.9281023740768433, 0.07189764082431793 ], [ 0.9281023740768433, 0.9281023740768433, 0.9281023740768433 ], [ 0.8218976259231567, 0.32189762592315674, 0.17810235917568207 ], [ 0.17810235917568207, 0.8218976259231567, 0.32189762592315674 ], [ 0.32189762592315674, 0.17810235917568207, 0.8218976259231567 ], [ 0.6781023740768433, 0.6781023740768433, 0.6781023740768433 ], [ 0.75, 0.375, 0.5 ], [ 0.25, 0.125, 0.5 ], [ 0.375, 0.5, 0.75 ], [ 0.125, 0.5, 0.25 ], [ 0.5, 0.75, 0.375 ], [ 0.5, 0.25, 0.125 ], [ 0.25, 0.875, 0 ], [ 0.75, 0.625, 0 ], [ 0.875, 0, 0.25 ], [ 0.625, 0, 0.75 ], [ 0, 0.25, 0.875 ], [ 0, 0.75, 0.625 ] ]
{ "a": 9.9183988571167, "b": 9.9183988571167, "c": 9.9183988571167, "alpha": 90, "beta": 90, "gamma": 90 }
220
Eu4Bi3
hard_negative
false
null
0
0
-1.103729
true
[ "metallic" ]
null
mp-1105918
[ "O", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.45055198669433594, 0.5494480133056641, 0.04944799840450287 ], [ 0.5494480133056641, 0.04944799840450287, 0.45055198669433594 ], [ 0.04944799840450287, 0.45055198669433594, 0.5494480133056641 ], [ 0.45055198669433594, 0.45055198669433594, 0.45055198669433594 ], [ 0.7994480133056641, 0.29944801330566406, 0.20055200159549713 ], [ 0.20055200159549713, 0.7994480133056641, 0.29944801330566406 ], [ 0.29944801330566406, 0.20055200159549713, 0.7994480133056641 ], [ 0.7005519866943359, 0.7005519866943359, 0.7005519866943359 ], [ 0.9505519866943359, 0.04944799840450287, 0.5494480133056641 ], [ 0.04944799840450287, 0.5494480133056641, 0.9505519866943359 ], [ 0.5494480133056641, 0.9505519866943359, 0.04944799840450287 ], [ 0.9505519866943359, 0.9505519866943359, 0.9505519866943359 ], [ 0.29944801330566406, 0.7994480133056641, 0.7005519866943359 ], [ 0.7005519866943359, 0.29944801330566406, 0.7994480133056641 ], [ 0.7994480133056641, 0.7005519866943359, 0.29944801330566406 ], [ 0.20055200159549713, 0.20055200159549713, 0.20055200159549713 ], [ 0.75, 0.375, 0.5 ], [ 0.75, 0.625, 0 ], [ 0.375, 0.5, 0.75 ], [ 0.625, 0, 0.75 ], [ 0.5, 0.75, 0.375 ], [ 0, 0.75, 0.625 ], [ 0.25, 0.875, 0 ], [ 0.25, 0.125, 0.5 ], [ 0.875, 0, 0.25 ], [ 0.125, 0.5, 0.25 ], [ 0, 0.25, 0.875 ], [ 0.5, 0.25, 0.125 ] ]
{ "a": 9.3167142868042, "b": 9.3167142868042, "c": 9.3167142868042, "alpha": 90, "beta": 90, "gamma": 90 }
220
Cs4O3
hard_negative
false
null
0
0.135816
-1.06956
true
[ "oxide", "metallic" ]
null
mp-11607
[ "N", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
28
2
[ [ 0.25, 0.375, 0 ], [ 0, 0.25, 0.375 ], [ 0, 0.75, 0.125 ], [ 0.375, 0, 0.25 ], [ 0.125, 0, 0.75 ], [ 0.75, 0.125, 0 ], [ 0.75, 0.875, 0.5 ], [ 0.5, 0.75, 0.875 ], [ 0.5, 0.25, 0.625 ], [ 0.875, 0.5, 0.75 ], [ 0.625, 0.5, 0.25 ], [ 0.25, 0.625, 0.5 ], [ 0.781374990940094, 0.281374990940094, 0.2186249941587448 ], [ 0.968625009059906, 0.03137499839067459, 0.531374990940094 ], [ 0.468625009059906, 0.468625009059906, 0.468625009059906 ], [ 0.531374990940094, 0.968625009059906, 0.03137499839067459 ], [ 0.2186249941587448, 0.2186249941587448, 0.2186249941587448 ], [ 0.281374990940094, 0.2186249941587448, 0.781374990940094 ], [ 0.03137499839067459, 0.531374990940094, 0.968625009059906 ], [ 0.2186249941587448, 0.781374990940094, 0.281374990940094 ], [ 0.281374990940094, 0.781374990940094, 0.718625009059906 ], [ 0.468625009059906, 0.531374990940094, 0.03137499839067459 ], [ 0.968625009059906, 0.968625009059906, 0.968625009059906 ], [ 0.03137499839067459, 0.468625009059906, 0.531374990940094 ], [ 0.718625009059906, 0.718625009059906, 0.718625009059906 ], [ 0.781374990940094, 0.718625009059906, 0.281374990940094 ], [ 0.531374990940094, 0.03137499839067459, 0.468625009059906 ], [ 0.718625009059906, 0.281374990940094, 0.781374990940094 ] ]
{ "a": 6.4882941246032715, "b": 6.4882941246032715, "c": 6.4882941246032715, "alpha": 90, "beta": 90, "gamma": 90 }
220
Si3N4
general_inorganic
false
null
4.0267
0.099498
-1.221446
false
null
null
mp-11660
[ "N", "Hf" ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
28
2
[ [ 0.75, 0.375, 0.5 ], [ 0.5, 0.75, 0.375 ], [ 0.5, 0.25, 0.125 ], [ 0.375, 0.5, 0.75 ], [ 0.125, 0.5, 0.25 ], [ 0.25, 0.125, 0.5 ], [ 0.25, 0.875, 0 ], [ 0, 0.25, 0.875 ], [ 0, 0.75, 0.625 ], [ 0.875, 0, 0.25 ], [ 0.625, 0, 0.75 ], [ 0.75, 0.625, 0 ], [ 0.06683299690485, 0.5668330192565918, 0.9331669807434082 ], [ 0.1831669956445694, 0.8168330192565918, 0.3168329894542694 ], [ 0.1831669956445694, 0.1831669956445694, 0.1831669956445694 ], [ 0.3168329894542694, 0.1831669956445694, 0.8168330192565918 ], [ 0.4331670105457306, 0.4331670105457306, 0.4331670105457306 ], [ 0.5668330192565918, 0.9331669807434082, 0.06683299690485 ], [ 0.8168330192565918, 0.3168329894542694, 0.1831669956445694 ], [ 0.9331669807434082, 0.06683299690485, 0.5668330192565918 ], [ 0.5668330192565918, 0.06683299690485, 0.4331670105457306 ], [ 0.6831669807434082, 0.3168329894542694, 0.8168330192565918 ], [ 0.6831669807434082, 0.6831669807434082, 0.6831669807434082 ], [ 0.8168330192565918, 0.6831669807434082, 0.3168329894542694 ], [ 0.9331669807434082, 0.9331669807434082, 0.9331669807434082 ], [ 0.06683299690485, 0.4331670105457306, 0.5668330192565918 ], [ 0.3168329894542694, 0.8168330192565918, 0.6831669807434082 ], [ 0.4331670105457306, 0.5668330192565918, 0.06683299690485 ] ]
{ "a": 6.715102195739746, "b": 6.715102195739746, "c": 6.715102195739746, "alpha": 90, "beta": 90, "gamma": 90 }
220
Hf3N4
general_inorganic
false
null
1.0259
0.069184
-1.904763
false
null
null
mp-11661
[ "N", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
28
2
[ [ 0.5, 0.25, 0.625 ], [ 0.75, 0.875, 0.5 ], [ 0.75, 0.125, 0 ], [ 0.625, 0.5, 0.25 ], [ 0.875, 0.5, 0.75 ], [ 0, 0.25, 0.375 ], [ 0, 0.75, 0.125 ], [ 0.25, 0.375, 0 ], [ 0.25, 0.625, 0.5 ], [ 0.125, 0, 0.75 ], [ 0.375, 0, 0.25 ], [ 0.5, 0.75, 0.875 ], [ 0.8151628375053406, 0.8151628375053406, 0.8151628375053406 ], [ 0.9348371624946594, 0.4348371624946594, 0.06516284495592117 ], [ 0.4348371624946594, 0.06516284495592117, 0.9348371624946594 ], [ 0.5651628375053406, 0.4348371624946594, 0.9348371624946594 ], [ 0.18483714759349823, 0.3151628375053406, 0.6848371624946594 ], [ 0.8151628375053406, 0.18483714759349823, 0.6848371624946594 ], [ 0.5651628375053406, 0.5651628375053406, 0.5651628375053406 ], [ 0.18483714759349823, 0.6848371624946594, 0.8151628375053406 ], [ 0.3151628375053406, 0.3151628375053406, 0.3151628375053406 ], [ 0.4348371624946594, 0.9348371624946594, 0.5651628375053406 ], [ 0.9348371624946594, 0.5651628375053406, 0.4348371624946594 ], [ 0.06516284495592117, 0.9348371624946594, 0.4348371624946594 ], [ 0.6848371624946594, 0.8151628375053406, 0.18483714759349823 ], [ 0.3151628375053406, 0.6848371624946594, 0.18483714759349823 ], [ 0.06516284495592117, 0.06516284495592117, 0.06516284495592117 ], [ 0.6848371624946594, 0.18483714759349823, 0.3151628375053406 ] ]
{ "a": 6.775171279907227, "b": 6.775171279907227, "c": 6.775171279907227, "alpha": 90, "beta": 90, "gamma": 90 }
220
Zr3N4
general_inorganic
false
null
0.6862
0.060711
-1.791673
false
null
null
mp-1184
[ "C", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
40
2
[ [ 0.8021902441978455, 0.8021902441978455, 0.8021902441978455 ], [ 0.44780975580215454, 0.9478097558021545, 0.5521902441978455 ], [ 0.44780975580215454, 0.052190255373716354, 0.9478097558021545 ], [ 0.052190255373716354, 0.9478097558021545, 0.44780975580215454 ], [ 0.6978097558021545, 0.8021902441978455, 0.19780974090099335 ], [ 0.30219024419784546, 0.6978097558021545, 0.19780974090099335 ], [ 0.19780974090099335, 0.6978097558021545, 0.8021902441978455 ], [ 0.5521902441978455, 0.5521902441978455, 0.5521902441978455 ], [ 0.30219024419784546, 0.30219024419784546, 0.30219024419784546 ], [ 0.9478097558021545, 0.44780975580215454, 0.052190255373716354 ], [ 0.9478097558021545, 0.5521902441978455, 0.44780975580215454 ], [ 0.5521902441978455, 0.44780975580215454, 0.9478097558021545 ], [ 0.19780974090099335, 0.30219024419784546, 0.6978097558021545 ], [ 0.8021902441978455, 0.19780974090099335, 0.6978097558021545 ], [ 0.6978097558021545, 0.19780974090099335, 0.30219024419784546 ], [ 0.052190255373716354, 0.052190255373716354, 0.052190255373716354 ], [ 0.5, 0.25, 0.5501309633255005 ], [ 0.5, 0.25, 0.6998690366744995 ], [ 0.8001309633255005, 0.5, 0.75 ], [ 0.25, 0.3001309633255005, 0 ], [ 0.1998690515756607, 0, 0.75 ], [ 0.25, 0.6998690366744995, 0.5 ], [ 0.5, 0.75, 0.9498690366744995 ], [ 0.25, 0.4498690366744995, 0 ], [ 0.5, 0.75, 0.8001309633255005 ], [ 0.9498690366744995, 0.5, 0.75 ], [ 0.050130948424339294, 0, 0.75 ], [ 0.25, 0.5501309633255005, 0.5 ], [ 0, 0.75, 0.050130948424339294 ], [ 0, 0.75, 0.1998690515756607 ], [ 0.3001309633255005, 0, 0.25 ], [ 0.75, 0.8001309633255005, 0.5 ], [ 0.6998690366744995, 0.5, 0.25 ], [ 0.75, 0.1998690515756607, 0 ], [ 0, 0.25, 0.4498690366744995 ], [ 0.75, 0.9498690366744995, 0.5 ], [ 0, 0.25, 0.3001309633255005 ], [ 0.4498690366744995, 0, 0.25 ], [ 0.5501309633255005, 0.5, 0.25 ], [ 0.75, 0.050130948424339294, 0 ] ]
{ "a": 8.82634449005127, "b": 8.82634449005127, "c": 8.82634449005127, "alpha": 90, "beta": 90, "gamma": 90 }
220
La2C3
hard_negative
false
null
0
0.007001
-0.313214
true
[ "metallic" ]
null
mp-1188514
[ "C", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
40
2
[ [ 0.45295682549476624, 0.5470431447029114, 0.04704316332936287 ], [ 0.5470431447029114, 0.04704316332936287, 0.45295682549476624 ], [ 0.04704316332936287, 0.45295682549476624, 0.5470431447029114 ], [ 0.45295682549476624, 0.45295682549476624, 0.45295682549476624 ], [ 0.7970431447029114, 0.29704317450523376, 0.20295684039592743 ], [ 0.20295684039592743, 0.7970431447029114, 0.29704317450523376 ], [ 0.29704317450523376, 0.20295684039592743, 0.7970431447029114 ], [ 0.7029568552970886, 0.7029568552970886, 0.7029568552970886 ], [ 0.9529568552970886, 0.04704316332936287, 0.5470431447029114 ], [ 0.04704316332936287, 0.5470431447029114, 0.9529568552970886 ], [ 0.5470431447029114, 0.9529568552970886, 0.04704316332936287 ], [ 0.9529568552970886, 0.9529568552970886, 0.9529568552970886 ], [ 0.29704317450523376, 0.7970431447029114, 0.7029568552970886 ], [ 0.7029568552970886, 0.29704317450523376, 0.7970431447029114 ], [ 0.7970431447029114, 0.7029568552970886, 0.29704317450523376 ], [ 0.20295684039592743, 0.20295684039592743, 0.20295684039592743 ], [ 0.75, 0.29243960976600647, 0.5 ], [ 0.75, 0.7075604200363159, 0 ], [ 0.75, 0.5424395799636841, 0 ], [ 0.75, 0.45756039023399353, 0.5 ], [ 0.29243960976600647, 0.5, 0.75 ], [ 0.7075604200363159, 0, 0.75 ], [ 0.5424395799636841, 0, 0.75 ], [ 0.45756039023399353, 0.5, 0.75 ], [ 0.5, 0.75, 0.29243960976600647 ], [ 0, 0.75, 0.7075604200363159 ], [ 0, 0.75, 0.5424395799636841 ], [ 0.5, 0.75, 0.45756039023399353 ], [ 0.25, 0.7924395799636841, 0 ], [ 0.25, 0.20756040513515472, 0.5 ], [ 0.25, 0.042439598590135574, 0.5 ], [ 0.25, 0.9575604200363159, 0 ], [ 0.7924395799636841, 0, 0.25 ], [ 0.20756040513515472, 0.5, 0.25 ], [ 0.042439598590135574, 0.5, 0.25 ], [ 0.9575604200363159, 0, 0.25 ], [ 0, 0.25, 0.7924395799636841 ], [ 0.5, 0.25, 0.20756040513515472 ], [ 0.5, 0.25, 0.042439598590135574 ], [ 0, 0.25, 0.9575604200363159 ] ]
{ "a": 8.565690040588379, "b": 8.565690040588379, "c": 8.565690040588379, "alpha": 90, "beta": 90, "gamma": 90 }
220
Th2C3
hard_negative
false
null
0
0.023885
-0.384808
true
[ "metallic" ]
null
mp-1188564
[ "C", "Np" ]
[ 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
40
2
[ [ 0.9506869912147522, 0.049313001334667206, 0.5493130087852478 ], [ 0.049313001334667206, 0.5493130087852478, 0.9506869912147522 ], [ 0.5493130087852478, 0.9506869912147522, 0.049313001334667206 ], [ 0.4506869912147522, 0.4506869912147522, 0.4506869912147522 ], [ 0.7993130087852478, 0.2993130087852478, 0.2006870061159134 ], [ 0.2006870061159134, 0.7993130087852478, 0.2993130087852478 ], [ 0.2993130087852478, 0.2006870061159134, 0.7993130087852478 ], [ 0.2006870061159134, 0.2006870061159134, 0.2006870061159134 ], [ 0.4506869912147522, 0.5493130087852478, 0.049313001334667206 ], [ 0.5493130087852478, 0.049313001334667206, 0.4506869912147522 ], [ 0.049313001334667206, 0.4506869912147522, 0.5493130087852478 ], [ 0.9506869912147522, 0.9506869912147522, 0.9506869912147522 ], [ 0.2993130087852478, 0.7993130087852478, 0.7006869912147522 ], [ 0.7006869912147522, 0.2993130087852478, 0.7993130087852478 ], [ 0.7993130087852478, 0.7006869912147522, 0.2993130087852478 ], [ 0.7006869912147522, 0.7006869912147522, 0.7006869912147522 ], [ 0.75, 0.2865869998931885, 0.5 ], [ 0.25, 0.21341300010681152, 0.5 ], [ 0.25, 0.03658699989318848, 0.5 ], [ 0.75, 0.4634130001068115, 0.5 ], [ 0.2865869998931885, 0.5, 0.75 ], [ 0.21341300010681152, 0.5, 0.25 ], [ 0.03658699989318848, 0.5, 0.25 ], [ 0.4634130001068115, 0.5, 0.75 ], [ 0.5, 0.75, 0.2865869998931885 ], [ 0.5, 0.25, 0.21341300010681152 ], [ 0.5, 0.25, 0.03658699989318848 ], [ 0.5, 0.75, 0.4634130001068115 ], [ 0.25, 0.7865869998931885, 0 ], [ 0.75, 0.7134130001068115, 0 ], [ 0.75, 0.5365869998931885, 0 ], [ 0.25, 0.9634130001068115, 0 ], [ 0.7865869998931885, 0, 0.25 ], [ 0.7134130001068115, 0, 0.75 ], [ 0.5365869998931885, 0, 0.75 ], [ 0.9634130001068115, 0, 0.25 ], [ 0, 0.25, 0.7865869998931885 ], [ 0, 0.75, 0.7134130001068115 ], [ 0, 0.75, 0.5365869998931885 ], [ 0, 0.25, 0.9634130001068115 ] ]
{ "a": 8.026681900024414, "b": 8.026681900024414, "c": 8.026681900024414, "alpha": 90, "beta": 90, "gamma": 90 }
220
Np2C3
hard_negative
false
null
0
0.042244
0.042244
true
[ "metallic" ]
null
mp-1189998
[ "C", "Gd" ]
[ 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
40
2
[ [ 0.5506236553192139, 0.05062362924218178, 0.4493763744831085 ], [ 0.05062362924218178, 0.4493763744831085, 0.5506236553192139 ], [ 0.4493763744831085, 0.5506236553192139, 0.05062362924218178 ], [ 0.4493763744831085, 0.4493763744831085, 0.4493763744831085 ], [ 0.3006236255168915, 0.19937637448310852, 0.8006236553192139 ], [ 0.8006236553192139, 0.3006236255168915, 0.19937637448310852 ], [ 0.19937637448310852, 0.8006236553192139, 0.3006236255168915 ], [ 0.6993763446807861, 0.6993763446807861, 0.6993763446807861 ], [ 0.05062362924218178, 0.5506236553192139, 0.9493763446807861 ], [ 0.5506236553192139, 0.9493763446807861, 0.05062362924218178 ], [ 0.9493763446807861, 0.05062362924218178, 0.5506236553192139 ], [ 0.9493763446807861, 0.9493763446807861, 0.9493763446807861 ], [ 0.8006236553192139, 0.6993763446807861, 0.3006236255168915 ], [ 0.3006236255168915, 0.8006236553192139, 0.6993763446807861 ], [ 0.6993763446807861, 0.3006236255168915, 0.8006236553192139 ], [ 0.19937637448310852, 0.19937637448310852, 0.19937637448310852 ], [ 0.29508501291275024, 0.5, 0.75 ], [ 0.7049149870872498, 0, 0.75 ], [ 0.5450850129127502, 0, 0.75 ], [ 0.45491498708724976, 0.5, 0.75 ], [ 0.5, 0.75, 0.29508501291275024 ], [ 0, 0.75, 0.7049149870872498 ], [ 0, 0.75, 0.5450850129127502 ], [ 0.5, 0.75, 0.45491498708724976 ], [ 0.75, 0.29508501291275024, 0.5 ], [ 0.75, 0.7049149870872498, 0 ], [ 0.75, 0.5450850129127502, 0 ], [ 0.75, 0.45491498708724976, 0.5 ], [ 0.7950850129127502, 0, 0.25 ], [ 0.20491498708724976, 0.5, 0.25 ], [ 0.04508502036333084, 0.5, 0.25 ], [ 0.9549149870872498, 0, 0.25 ], [ 0, 0.25, 0.7950850129127502 ], [ 0.5, 0.25, 0.20491498708724976 ], [ 0.5, 0.25, 0.04508502036333084 ], [ 0, 0.25, 0.9549149870872498 ], [ 0.25, 0.7950850129127502, 0 ], [ 0.25, 0.20491498708724976, 0.5 ], [ 0.25, 0.04508502036333084, 0.5 ], [ 0.25, 0.9549149870872498, 0 ] ]
{ "a": 8.337726593017578, "b": 8.337726593017578, "c": 8.337726593017578, "alpha": 90, "beta": 90, "gamma": 90 }
220
Gd2C3
hard_negative
false
null
0
0
-0.325798
true
[ "metallic" ]
null