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-570938
[ "B", "W" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 74, 74, 74, 74 ]
14
2
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{ "a": 3.101746082305908, "b": 3.101746082305908, "c": 14.289694786071777, "alpha": 90, "beta": 90, "gamma": 120 }
194
B5W2
hard_negative
false
null
0
0.548978
0.274059
true
[ "metallic" ]
null
mp-570953
[ "Ga", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
24
2
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{ "a": 6.097555637359619, "b": 6.097555637359619, "c": 13.970455169677734, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoGa3
hard_negative
false
null
0
0.020662
-0.538768
true
[ "metallic" ]
null
mp-570960
[ "Hf", "Os" ]
[ 72, 72, 72, 72, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
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{ "a": 5.181612491607666, "b": 5.181612491607666, "c": 8.542195320129395, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfOs2
hard_negative
false
null
0
0.104839
-0.459103
true
[ "metallic" ]
null
mp-570963
[ "Cr", "Ta" ]
[ 73, 73, 73, 73, 24, 24, 24, 24, 24, 24, 24, 24 ]
12
2
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{ "a": 4.868692874908447, "b": 4.868692874908447, "c": 8.005870819091797, "alpha": 90, "beta": 90, "gamma": 120 }
194
TaCr2
hard_negative
false
null
0
0.07452
0.07452
true
[ "metallic" ]
null
mp-571003
[ "C", "Na" ]
[ 11, 11, 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, 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, 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 ]
130
2
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{ "a": 4.937416076660156, "b": 4.937416076660156, "c": 67.30313873291016, "alpha": 90, "beta": 90, "gamma": 120 }
194
NaC64
hard_negative
false
null
0
0.013845
0.013845
true
[ "metallic" ]
null
mp-571365
[ "Co", "Sn" ]
[ 27, 27, 27, 27, 50, 50 ]
6
2
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{ "a": 4.272690296173096, "b": 4.272690296173096, "c": 5.233851909637451, "alpha": 90, "beta": 90, "gamma": 120 }
194
Co2Sn
hard_negative
false
null
0
0.221608
0.157688
true
[ "metallic" ]
null
mp-571501
[ "Zn", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 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, 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, 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 ]
142
2
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{ "a": 14.62906551361084, "b": 14.62906551361084, "c": 14.246859550476074, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr13Zn58
hard_negative
false
null
0
0
-0.319956
true
[ "metallic" ]
null
mp-571512
[ "Te", "Pt" ]
[ 52, 52, 78, 78 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 4.262879848480225, "b": 4.262879848480225, "c": 5.661770820617676, "alpha": 90, "beta": 90, "gamma": 120 }
194
TePt
hard_negative
false
null
0
0.138289
-0.262728
true
[ "metallic" ]
null
mp-571557
[ "V", "Ga" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
22
2
[ [ 0.6871553063392639, 0.8435776829719543, 0.25 ], [ 0.8435776829719543, 0.15642233192920685, 0.75 ], [ 0.5, 0, 0 ], [ 0.15642233192920685, 0.8435776829719543, 0.25 ], [ 0.8435776829719543, 0.6871553063392639, 0.75 ], [ 0.3128446638584137, 0.15642233192920685, 0.75 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.15642233192920685, 0.3128446638584137, 0.25 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.7967015504837036, 0.2032984495162964, 0.25 ], [ 0.2032984495162964, 0.4065968990325928, 0.75 ], [ 0.5934031009674072, 0.7967015504837036, 0.75 ], [ 0.7967015504837036, 0.5934031009674072, 0.25 ], [ 0, 0, 0.5 ], [ 0.4065968990325928, 0.2032984495162964, 0.25 ], [ 0.2032984495162964, 0.7967015504837036, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 8.417409896850586, "b": 8.417409896850586, "c": 5.08914041519165, "alpha": 90, "beta": 90, "gamma": 120 }
194
V6Ga5
hard_negative
false
null
0
0
-0.257916
true
[ "metallic" ]
null
mp-579628
[ "Gd", "Tl" ]
[ 64, 64, 64, 64, 81, 81 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 5.45596981048584, "b": 5.45596981048584, "c": 6.7329607009887695, "alpha": 90, "beta": 90, "gamma": 120 }
194
Gd2Tl
hard_negative
false
null
0
0.762824
0.467376
true
[ "metallic" ]
null
mp-580102
[ "Ni", "Gd" ]
[ 64, 64, 64, 64, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
38
2
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{ "a": 8.290003776550293, "b": 8.290003776550293, "c": 8.01101303100586, "alpha": 90, "beta": 90, "gamma": 120 }
194
Gd2Ni17
hard_negative
false
null
0
0.599458
0.40357
true
[ "metallic" ]
null
mp-580354
[ "Ni", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 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": 4.8868303298950195, "b": 4.8868303298950195, "c": 16.39470863342285, "alpha": 90, "beta": 90, "gamma": 120 }
194
CeNi3
hard_negative
false
null
0
0
-0.390227
true
[ "metallic" ]
null
mp-581595
[ "Zn", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 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, 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, 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 ]
142
2
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{ "a": 14.47072982788086, "b": 14.47072982788086, "c": 13.964822769165039, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pu13Zn58
hard_negative
false
null
0
0.023546
-0.077238
true
[ "metallic" ]
null
mp-581655
[ "Cd", "Pr" ]
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142
2
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{ "a": 16.029197692871094, "b": 16.029197692871094, "c": 15.69410228729248, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr13Cd58
hard_negative
false
null
0
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[ "metallic" ]
null
mp-581920
[ "Cd", "La" ]
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142
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{ "a": 16.143753051757812, "b": 16.143753051757812, "c": 15.765296936035156, "alpha": 90, "beta": 90, "gamma": 120 }
194
La13Cd58
hard_negative
false
null
0
0
-0.253934
true
[ "metallic" ]
null
mp-581958
[ "Cd", "Nd" ]
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{ "a": 15.81137752532959, "b": 15.81137752532959, "c": 15.471863746643066, "alpha": 90, "beta": 90, "gamma": 120 }
194
Nd13Cd58
hard_negative
false
null
0
0.008914
-0.21855
true
[ "metallic" ]
null
mp-582240
[ "Cd", "Sm" ]
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142
2
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{ "a": 15.900418281555176, "b": 15.900418281555176, "c": 15.612045288085938, "alpha": 90, "beta": 90, "gamma": 120 }
194
Sm13Cd58
hard_negative
false
null
0
0.017323
-0.200673
true
[ "metallic" ]
null
mp-582360
[ "Pd", "Ta" ]
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40
2
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{ "a": 5.569879531860352, "b": 5.569879531860352, "c": 23.412845611572266, "alpha": 90, "beta": 90, "gamma": 120 }
194
TaPd3
hard_negative
false
null
0
0.068849
-0.404833
true
[ "metallic" ]
null
mp-582709
[ "Y", "Cd" ]
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142
2
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]
{ "a": 15.790732383728027, "b": 15.790732383728027, "c": 15.56765365600586, "alpha": 90, "beta": 90, "gamma": 120 }
194
Y13Cd58
hard_negative
false
null
0
0.025645
-0.164251
true
[ "metallic" ]
null
mp-583266
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 12, 12, 30, 30, 30, 30, 30, 30 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9339724183082581 ], [ 0.3333333432674408, 0.6666666865348816, 0.06602759659290314 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.43397238850593567 ], [ 0.6666666865348816, 0.3333333432674408, 0.5660275816917419 ], [ 0, 0, 0.5 ], [ 0.17169462144374847, 0.34338924288749695, 0.75 ], [ 0.8283053636550903, 0.6566107869148254, 0.25 ], [ 0.8283053636550903, 0.17169462144374847, 0.25 ], [ 0.34338924288749695, 0.17169462144374847, 0.25 ], [ 0.17169462144374847, 0.8283053636550903, 0.75 ], [ 0.6566107869148254, 0.8283053636550903, 0.75 ] ]
{ "a": 5.243759632110596, "b": 5.243759632110596, "c": 8.849777221679688, "alpha": 90, "beta": 90, "gamma": 120 }
194
MgZn
hard_negative
false
null
0
0.048932
-0.057322
true
[ "metallic" ]
null
mp-594
[ "S", "Ni" ]
[ 28, 28, 16, 16 ]
4
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 3.4386701583862305, "b": 3.4386701583862305, "c": 5.181588172912598, "alpha": 90, "beta": 90, "gamma": 120 }
194
NiS
hard_negative
false
null
0
0.104749
-0.520097
true
[ "sulfide", "metallic" ]
null
mp-601223
[ "B", "N" ]
[ 5, 5, 7, 7 ]
4
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 2.4951202869415283, "b": 2.4951202869415283, "c": 4.404050827026367, "alpha": 90, "beta": 90, "gamma": 120 }
194
BN
hard_negative
false
null
0
2.562003
1.149024
true
[ "metallic" ]
null
mp-602
[ "Mo", "Te" ]
[ 52, 52, 52, 52, 42, 42 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6278226971626282 ], [ 0.6666666865348816, 0.3333333432674408, 0.12782269716262817 ], [ 0.6666666865348816, 0.3333333432674408, 0.3721773028373718 ], [ 0.3333333432674408, 0.6666666865348816, 0.8721773028373718 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 3.5656545162200928, "b": 3.5656545162200928, "c": 14.647778511047363, "alpha": 90, "beta": 90, "gamma": 120 }
194
Te2Mo
general_inorganic
false
null
0.8633
0
-0.307372
false
null
null
mp-610
[ "Mn", "As" ]
[ 25, 25, 33, 33 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 3.747483968734741, "b": 3.747483968734741, "c": 5.716229438781738, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnAs
hard_negative
false
null
0
0.033628
-0.231443
true
[ "metallic" ]
null
mp-636316
[ "In", "Eu" ]
[ 63, 63, 49, 49, 49, 49 ]
6
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.45515701174736023 ], [ 0.6666666865348816, 0.3333333432674408, 0.9551569819450378 ], [ 0.6666666865348816, 0.3333333432674408, 0.5448430180549622 ], [ 0.3333333432674408, 0.6666666865348816, 0.044842999428510666 ] ]
{ "a": 4.995598316192627, "b": 4.995598316192627, "c": 7.869990825653076, "alpha": 90, "beta": 90, "gamma": 120 }
194
EuIn2
hard_negative
false
null
0
0
-0.462747
true
[ "metallic" ]
null
mp-638079
[ "In", "Gd" ]
[ 64, 64, 64, 64, 49, 49 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 5.442254543304443, "b": 5.442254543304443, "c": 6.756903648376465, "alpha": 90, "beta": 90, "gamma": 120 }
194
Gd2In
hard_negative
false
null
0
0
-0.482922
true
[ "metallic" ]
null
mp-647
[ "S", "Nb" ]
[ 41, 41, 16, 16 ]
4
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 3.306519031524658, "b": 3.306519031524658, "c": 6.677649021148682, "alpha": 90, "beta": 90, "gamma": 120 }
194
NbS
hard_negative
false
null
0
0.06573
-1.152486
true
[ "sulfide", "metallic" ]
null
mp-662
[ "Ni", "Se" ]
[ 28, 28, 34, 34 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 3.656273126602173, "b": 3.656273126602173, "c": 5.249509334564209, "alpha": 90, "beta": 90, "gamma": 120 }
194
NiSe
hard_negative
false
null
0
0.073789
-0.255344
true
[ "metallic" ]
null
mp-680401
[ "Zn", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 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, 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, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
114
2
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{ "a": 8.991990089416504, "b": 8.991990089416504, "c": 26.34572410583496, "alpha": 90, "beta": 90, "gamma": 120 }
194
U2Zn17
hard_negative
false
null
0
0
-0.064824
true
[ "metallic" ]
null
mp-680531
[ "Ca", "Zn" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
32
2
[ [ 0, 0, 0.25 ], [ 0.08639200031757355, 0.5431960225105286, 0.75 ], [ 0.4568040072917938, 0.5431960225105286, 0.75 ], [ 0.5431960225105286, 0.4568040072917938, 0.25 ], [ 0.5431960225105286, 0.08639200031757355, 0.25 ], [ 0, 0, 0.75 ], [ 0.4568040072917938, 0.9136080145835876, 0.75 ], [ 0.9136080145835876, 0.4568040072917938, 0.25 ], [ 0.6630280017852783, 0.8315140008926392, 0.007734000217169523 ], [ 0.3369719982147217, 0.16848599910736084, 0.5077340006828308 ], [ 0.16848599910736084, 0.8315140008926392, 0.4922659993171692 ], [ 0.16848599910736084, 0.3369719982147217, 0.4922659993171692 ], [ 0.6666666865348816, 0.3333333432674408, 0.9909589886665344 ], [ 0.4686959981918335, 0.23434799909591675, 0.75 ], [ 0.16848599910736084, 0.3369719982147217, 0.007734000217169523 ], [ 0.6630280017852783, 0.8315140008926392, 0.4922659993171692 ], [ 0.3333333432674408, 0.6666666865348816, 0.4909589886665344 ], [ 0.8315140008926392, 0.6630280017852783, 0.5077340006828308 ], [ 0.8315140008926392, 0.16848599910736084, 0.9922659993171692 ], [ 0.23434799909591675, 0.7656520009040833, 0.25 ], [ 0.16848599910736084, 0.8315140008926392, 0.007734000217169523 ], [ 0.7656520009040833, 0.23434799909591675, 0.75 ], [ 0.8315140008926392, 0.16848599910736084, 0.5077340006828308 ], [ 0.8315140008926392, 0.6630280017852783, 0.9922659993171692 ], [ 0.3333333432674408, 0.6666666865348816, 0.00904100015759468 ], [ 0, 0, 0 ], [ 0.23434799909591675, 0.4686959981918335, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.5090410113334656 ], [ 0.7656520009040833, 0.5313040018081665, 0.75 ], [ 0.3369719982147217, 0.16848599910736084, 0.9922659993171692 ], [ 0.5313040018081665, 0.7656520009040833, 0.25 ], [ 0, 0, 0.5 ] ]
{ "a": 9.120916366577148, "b": 9.120916366577148, "c": 9.762361526489258, "alpha": 90, "beta": 90, "gamma": 120 }
194
CaZn3
hard_negative
false
null
0
0.257333
-0.008091
true
[ "metallic" ]
null
mp-680564
[ "Mg", "Ce" ]
[ 58, 58, 58, 58, 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 ]
38
2
[ [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.16523900628089905, 0.3304780125617981, 0.9978989958763123 ], [ 0.16523900628089905, 0.8347610235214233, 0.5021010041236877 ], [ 0.3304780125617981, 0.16523900628089905, 0.0021009999327361584 ], [ 0.6622310280799866, 0.9951350092887878, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.39470401406288147 ], [ 0.6666666865348816, 0.3333333432674408, 0.8947039842605591 ], [ 0.8347610235214233, 0.16523900628089905, 0.49789899587631226 ], [ 0.33290401101112366, 0.9951350092887878, 0.25 ], [ 0.3377690017223358, 0.33290401101112366, 0.75 ], [ 0.16523900628089905, 0.3304780125617981, 0.5021010041236877 ], [ 0.9951350092887878, 0.33290401101112366, 0.75 ], [ 0.6622310280799866, 0.6670960187911987, 0.25 ], [ 0.16523900628089905, 0.8347610235214233, 0.9978989958763123 ], [ 0.6695219874382019, 0.8347610235214233, 0.9978989958763123 ], [ 0.3304780125617981, 0.16523900628089905, 0.49789899587631226 ], [ 0.6695219874382019, 0.8347610235214233, 0.5021010041236877 ], [ 0.3333333432674408, 0.6666666865348816, 0.10529600083827972 ], [ 0.8347610235214233, 0.16523900628089905, 0.0021009999327361584 ], [ 0.5, 0.5, 0.5 ], [ 0.9951350092887878, 0.6622310280799866, 0.75 ], [ 0.3377690017223358, 0.004865000024437904, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.6052960157394409 ], [ 0.8347610235214233, 0.6695219874382019, 0.0021009999327361584 ], [ 0.6670960187911987, 0.6622310280799866, 0.75 ], [ 0.004865000024437904, 0.3377690017223358, 0.25 ], [ 0.8347610235214233, 0.6695219874382019, 0.49789899587631226 ], [ 0.6670960187911987, 0.004865000024437904, 0.75 ], [ 0.5, 0, 0.5 ], [ 0.33290401101112366, 0.3377690017223358, 0.25 ], [ 0.004865000024437904, 0.6670960187911987, 0.25 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.5 ] ]
{ "a": 10.318984031677246, "b": 10.318984031677246, "c": 10.156516075134277, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ce2Mg17
hard_negative
false
null
0
0.033791
-0.004786
true
[ "metallic" ]
null
mp-680606
[ "Co", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
36
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.6753820180892944 ], [ 0.6666666865348816, 0.3333333432674408, 0.8246179819107056 ], [ 0.6666666865348816, 0.3333333432674408, 0.9688420295715332 ], [ 0.6666666865348816, 0.3333333432674408, 0.5311579704284668 ], [ 0.3333333432674408, 0.6666666865348816, 0.4688419997692108 ], [ 0.3333333432674408, 0.6666666865348816, 0.17538200318813324 ], [ 0.3333333432674408, 0.6666666865348816, 0.031158000230789185 ], [ 0.3333333432674408, 0.6666666865348816, 0.32461801171302795 ], [ 0, 0, 0.1688690036535263 ], [ 0.33128100633621216, 0.16564050316810608, 0.41165098547935486 ], [ 0.8343595266342163, 0.6687189936637878, 0.41165098547935486 ], [ 0.16564050316810608, 0.33128100633621216, 0.9116510152816772 ], [ 0.16684000194072723, 0.33368000388145447, 0.75 ], [ 0.8343595266342163, 0.16564050316810608, 0.41165098547935486 ], [ 0.16564050316810608, 0.8343595266342163, 0.9116510152816772 ], [ 0.6687189936637878, 0.8343595266342163, 0.9116510152816772 ], [ 0.16564050316810608, 0.8343595266342163, 0.5883489847183228 ], [ 0.6687189936637878, 0.8343595266342163, 0.5883489847183228 ], [ 0.16564050316810608, 0.33128100633621216, 0.5883489847183228 ], [ 0.6666666865348816, 0.3333333432674408, 0.1680610030889511 ], [ 0.6666666865348816, 0.3333333432674408, 0.3319390118122101 ], [ 0.16684000194072723, 0.8331599831581116, 0.75 ], [ 0, 0, 0.8311309814453125 ], [ 0.33368000388145447, 0.16684000194072723, 0.25 ], [ 0.6663200259208679, 0.8331599831581116, 0.75 ], [ 0, 0, 0.5 ], [ 0.8343595266342163, 0.16564050316810608, 0.08834899961948395 ], [ 0, 0, 0.6688690185546875 ], [ 0.8331599831581116, 0.16684000194072723, 0.25 ], [ 0, 0, 0.3311310112476349 ], [ 0.8343595266342163, 0.6687189936637878, 0.08834899961948395 ], [ 0.8331599831581116, 0.6663200259208679, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.8319389820098877 ], [ 0.33128100633621216, 0.16564050316810608, 0.08834899961948395 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.6680610179901123 ] ]
{ "a": 4.969843864440918, "b": 4.969843864440918, "c": 24.89805030822754, "alpha": 90, "beta": 90, "gamma": 120 }
194
Th2Co7
hard_negative
false
null
0
0.037336
-0.074933
true
[ "metallic" ]
null
mp-685136
[ "F", "Bi" ]
[ 83, 83, 9, 9, 9, 9, 9, 9 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.078964002430439 ], [ 0.6666666865348816, 0.3333333432674408, 0.4210360050201416 ], [ 0.3333333432674408, 0.6666666865348816, 0.5789639949798584 ], [ 0.3333333432674408, 0.6666666865348816, 0.9210360050201416 ] ]
{ "a": 4.123933792114258, "b": 4.123933792114258, "c": 7.028042793273926, "alpha": 90, "beta": 90, "gamma": 120 }
194
BiF3
general_inorganic
false
null
5.0744
0.071401
-2.550125
false
[ "halide" ]
null
mp-6912
[ "Mn", "Sb" ]
[ 25, 25, 25, 25, 51, 51 ]
6
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.527506351470947, "b": 4.527506351470947, "c": 5.491963863372803, "alpha": 90, "beta": 90, "gamma": 120 }
194
Mn2Sb
hard_negative
false
null
0
0.22938
0.01397
true
[ "metallic" ]
null
mp-696572
[ "P", "Ti" ]
[ 22, 22, 15, 15 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 4.233910083770752, "b": 4.233910083770752, "c": 4.87092399597168, "alpha": 90, "beta": 90, "gamma": 120 }
194
TiP
hard_negative
false
null
0
0.280598
-1.007463
true
[ "metallic" ]
null
mp-6977
[ "Be", "N" ]
[ 4, 4, 4, 4, 4, 4, 7, 7, 7, 7 ]
10
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.07848597317934036 ], [ 0.6666666865348816, 0.3333333432674408, 0.5784859657287598 ], [ 0.6666666865348816, 0.3333333432674408, 0.9215140342712402 ], [ 0.3333333432674408, 0.6666666865348816, 0.42151403427124023 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 2.841679334640503, "b": 2.841679334640503, "c": 9.746841430664062, "alpha": 90, "beta": 90, "gamma": 120 }
194
Be3N2
general_inorganic
false
null
3.3284
0.031514
-1.185839
false
null
null
mp-7087
[ "O", "Si" ]
[ 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9375559687614441 ], [ 0.3333333432674408, 0.6666666865348816, 0.4375559389591217 ], [ 0.3333333432674408, 0.6666666865348816, 0.0624440498650074 ], [ 0.6666666865348816, 0.3333333432674408, 0.5624440312385559 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0 ] ]
{ "a": 5.232812881469727, "b": 5.232812881469727, "c": 8.539823532104492, "alpha": 90, "beta": 90, "gamma": 120 }
194
SiO2
general_inorganic
false
null
5.3645
0.019207
-3.253624
false
[ "oxide", "silicate" ]
null
mp-736
[ "Li", "P" ]
[ 3, 3, 3, 3, 3, 3, 15, 15 ]
8
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.5836018323898315 ], [ 0.6666666865348816, 0.3333333432674408, 0.08360181003808975 ], [ 0.6666666865348816, 0.3333333432674408, 0.41639819741249084 ], [ 0.3333333432674408, 0.6666666865348816, 0.9163981676101685 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 4.219273567199707, "b": 4.219273567199707, "c": 7.547057628631592, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3P
electrolyte_relevant
true
6
0.6996
0
-0.809361
false
[ "li", "electrolyte_candidate" ]
null
mp-739
[ "P", "Ti" ]
[ 22, 22, 22, 22, 15, 15, 15, 15 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.383484810590744 ], [ 0.6666666865348816, 0.3333333432674408, 0.8834848403930664 ], [ 0.6666666865348816, 0.3333333432674408, 0.6165151596069336 ], [ 0.3333333432674408, 0.6666666865348816, 0.11651518195867538 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 3.499143600463867, "b": 3.499143600463867, "c": 11.681839942932129, "alpha": 90, "beta": 90, "gamma": 120 }
194
TiP
hard_negative
false
null
0
0
-1.288061
true
[ "metallic" ]
null
mp-754197
[ "O", "Nd" ]
[ 60, 60, 8, 8 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 3.559375524520874, "b": 3.559375524520874, "c": 5.974912166595459, "alpha": 90, "beta": 90, "gamma": 120 }
194
NdO
hard_negative
false
null
0
0.105419
-3.04587
true
[ "oxide", "metallic" ]
null
mp-754282
[ "O", "Sr" ]
[ 38, 38, 8, 8 ]
4
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 3.553287982940674, "b": 3.553287982940674, "c": 6.21730375289917, "alpha": 90, "beta": 90, "gamma": 120 }
194
SrO
general_inorganic
false
null
2.9393
0.092605
-2.983019
false
[ "oxide" ]
null
mp-754333
[ "O", "Ti" ]
[ 22, 22, 8, 8 ]
4
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 2.8516080379486084, "b": 2.8516080379486084, "c": 5.567502975463867, "alpha": 90, "beta": 90, "gamma": 120 }
194
TiO
hard_negative
false
null
0
0.132331
-2.775626
true
[ "oxide", "metallic" ]
null
mp-755189
[ "O", "Fe" ]
[ 26, 26, 8, 8 ]
4
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 3.0670700073242188, "b": 3.0670700073242188, "c": 5.274655818939209, "alpha": 90, "beta": 90, "gamma": 120 }
194
FeO
general_inorganic
false
null
1.0366
0.113487
-1.368033
false
[ "oxide" ]
null
mp-757
[ "Li", "As" ]
[ 3, 3, 3, 3, 3, 3, 33, 33 ]
8
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.5852149724960327 ], [ 0.6666666865348816, 0.3333333432674408, 0.0852150022983551 ], [ 0.6666666865348816, 0.3333333432674408, 0.4147849977016449 ], [ 0.3333333432674408, 0.6666666865348816, 0.9147850275039673 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 4.3414716720581055, "b": 4.3414716720581055, "c": 7.745608806610107, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3As
general_inorganic
true
6
0.6365
0
-0.841233
false
[ "li" ]
null
mp-7759
[ "Sn", "Ba" ]
[ 56, 56, 50, 50, 50, 50, 50, 50 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.27318331599235535, 0.13659165799617767, 0.25 ], [ 0.13659165799617767, 0.27318331599235535, 0.75 ], [ 0.13659165799617767, 0.8634083271026611, 0.75 ], [ 0.8634083271026611, 0.13659165799617767, 0.25 ], [ 0.8634083271026611, 0.7268166542053223, 0.25 ], [ 0.7268166542053223, 0.8634083271026611, 0.75 ] ]
{ "a": 7.347911834716797, "b": 7.347911834716797, "c": 5.649844646453857, "alpha": 90, "beta": 90, "gamma": 120 }
194
BaSn3
hard_negative
false
null
0
0
-0.443172
true
[ "metallic" ]
null
mp-7821
[ "V", "Sb" ]
[ 23, 23, 51, 51 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 4.1400580406188965, "b": 4.1400580406188965, "c": 5.590919017791748, "alpha": 90, "beta": 90, "gamma": 120 }
194
VSb
hard_negative
false
null
0
0.11946
-0.056041
true
[ "metallic" ]
null
mp-7839
[ "B", "Re" ]
[ 75, 75, 5, 5, 5, 5, 5, 5 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.05634734034538269 ], [ 0.3333333432674408, 0.6666666865348816, 0.5563473105430603 ], [ 0.3333333432674408, 0.6666666865348816, 0.9436526894569397 ], [ 0.6666666865348816, 0.3333333432674408, 0.4436526596546173 ] ]
{ "a": 3.1294240951538086, "b": 3.1294240951538086, "c": 7.5979084968566895, "alpha": 90, "beta": 90, "gamma": 120 }
194
ReB3
hard_negative
false
null
0
1.150763
0.814264
true
[ "metallic" ]
null
mp-786
[ "Mn", "Sb" ]
[ 25, 25, 51, 51 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.153700828552246, "b": 4.153700828552246, "c": 5.787796497344971, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnSb
hard_negative
false
null
0
0
-0.303588
true
[ "metallic" ]
null
mp-788
[ "Co", "Te" ]
[ 27, 27, 52, 52 ]
4
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 3.9092116355895996, "b": 3.9092116355895996, "c": 5.303517818450928, "alpha": 90, "beta": 90, "gamma": 120 }
194
CoTe
hard_negative
false
null
0
0.090381
-0.048279
true
[ "metallic" ]
null
mp-7897
[ "P", "K" ]
[ 19, 19, 19, 19, 19, 19, 15, 15 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5811405777931213 ], [ 0.6666666865348816, 0.3333333432674408, 0.08114057779312134 ], [ 0.6666666865348816, 0.3333333432674408, 0.41885942220687866 ], [ 0.3333333432674408, 0.6666666865348816, 0.9188594222068787 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 5.6740264892578125, "b": 5.6740264892578125, "c": 10.02199935913086, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3P
general_inorganic
false
null
0.2117
0
-0.335067
false
null
null
mp-7898
[ "As", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 33, 33 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5804009437561035 ], [ 0.6666666865348816, 0.3333333432674408, 0.08040092885494232 ], [ 0.6666666865348816, 0.3333333432674408, 0.4195990562438965 ], [ 0.3333333432674408, 0.6666666865348816, 0.9195990562438965 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 6.080948352813721, "b": 6.080948352813721, "c": 10.7327241897583, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rb3As
hard_negative
false
null
0
0
-0.246091
true
[ "metallic" ]
null
mp-794
[ "Cr", "Te" ]
[ 24, 24, 52, 52 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 4.136828422546387, "b": 4.136828422546387, "c": 6.329065799713135, "alpha": 90, "beta": 90, "gamma": 120 }
194
CrTe
hard_negative
false
null
0
0.141852
-0.246066
true
[ "metallic" ]
null
mp-7955
[ "Li", "Sb" ]
[ 3, 3, 3, 3, 3, 3, 51, 51 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.9126306772232056 ], [ 0.6666666865348816, 0.3333333432674408, 0.41263067722320557 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.5873693227767944 ], [ 0.6666666865348816, 0.3333333432674408, 0.08736933022737503 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.672318458557129, "b": 4.672318458557129, "c": 8.3031587600708, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Sb
general_inorganic
true
6
0.4833
0
-0.752113
false
[ "li" ]
null
mp-8033
[ "F", "Pu" ]
[ 94, 94, 9, 9, 9, 9, 9, 9 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.4206753373146057 ], [ 0.6666666865348816, 0.3333333432674408, 0.07932467013597488 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.9206753373146057 ], [ 0.3333333432674408, 0.6666666865348816, 0.5793246626853943 ] ]
{ "a": 4.095424652099609, "b": 4.095424652099609, "c": 7.158965110778809, "alpha": 90, "beta": 90, "gamma": 120 }
194
PuF3
hard_negative
false
null
0
0
-4.190149
true
[ "halide", "metallic" ]
null
mp-810
[ "Ni", "Sb" ]
[ 28, 28, 51, 51 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 3.9296698570251465, "b": 3.9296698570251465, "c": 5.11618709564209, "alpha": 90, "beta": 90, "gamma": 120 }
194
NiSb
hard_negative
false
null
0
0
-0.254225
true
[ "metallic" ]
null
mp-8354
[ "F", "La" ]
[ 57, 57, 9, 9, 9, 9, 9, 9 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.9200284481048584 ], [ 0.6666666865348816, 0.3333333432674408, 0.4200284481048584 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.5799715518951416 ], [ 0.6666666865348816, 0.3333333432674408, 0.07997153699398041 ] ]
{ "a": 4.149856090545654, "b": 4.149856090545654, "c": 7.326495170593262, "alpha": 90, "beta": 90, "gamma": 120 }
194
LaF3
general_inorganic
false
null
5.761
0.018806
-4.489463
false
[ "halide" ]
null
mp-8374
[ "Na", "S" ]
[ 11, 11, 11, 11, 16, 16 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 4.663534164428711, "b": 4.663534164428711, "c": 6.635980129241943, "alpha": 90, "beta": 90, "gamma": 120 }
194
Na2S
general_inorganic
false
null
1.681
0.103135
-1.16611
false
[ "sulfide" ]
null
mp-849079
[ "S", "Ni" ]
[ 28, 28, 16, 16, 16, 16 ]
6
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.6426630020141602 ], [ 0.3333333432674408, 0.6666666865348816, 0.8573369979858398 ], [ 0.6666666865348816, 0.3333333432674408, 0.14266300201416016 ], [ 0.6666666865348816, 0.3333333432674408, 0.35733699798583984 ] ]
{ "a": 3.5162580013275146, "b": 3.5162580013275146, "c": 9.984633445739746, "alpha": 90, "beta": 90, "gamma": 120 }
194
NiS2
hard_negative
false
null
0
0.191877
-0.399649
true
[ "sulfide", "metallic" ]
null
mp-8511
[ "F", "P" ]
[ 15, 15, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.82962566614151, 0.6592513918876648, 0.75 ], [ 0.1703743189573288, 0.82962566614151, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.514945924282074 ], [ 0.6666666865348816, 0.3333333432674408, 0.014945929870009422 ], [ 0.6666666865348816, 0.3333333432674408, 0.485054075717926 ], [ 0.3333333432674408, 0.6666666865348816, 0.985054075717926 ], [ 0.1703743189573288, 0.3407486379146576, 0.25 ], [ 0.82962566614151, 0.1703743189573288, 0.75 ], [ 0.3407486379146576, 0.1703743189573288, 0.75 ], [ 0.6592513918876648, 0.82962566614151, 0.25 ] ]
{ "a": 5.4466447830200195, "b": 5.4466447830200195, "c": 6.024895191192627, "alpha": 90, "beta": 90, "gamma": 120 }
194
PF5
general_inorganic
false
null
7.1089
0
-2.726832
false
[ "halide" ]
null
mp-861487
[ "Pr", "Hg" ]
[ 59, 59, 80, 80, 80, 80, 80, 80 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16109435260295868, 0.32218870520591736, 0.25 ], [ 0.6778112649917603, 0.8389056324958801, 0.25 ], [ 0.16109435260295868, 0.8389056324958801, 0.25 ], [ 0.8389056324958801, 0.6778112649917603, 0.75 ], [ 0.32218870520591736, 0.16109435260295868, 0.75 ], [ 0.8389056324958801, 0.16109435260295868, 0.75 ] ]
{ "a": 6.819126605987549, "b": 6.819126605987549, "c": 5.0193634033203125, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrHg3
hard_negative
false
null
0
0
-0.463145
true
[ "metallic" ]
null
mp-861511
[ "P", "Pu" ]
[ 94, 94, 15, 15, 15, 15, 15, 15 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.39134499430656433, 0.19567249715328217, 0.75 ], [ 0.8043274879455566, 0.19567249715328217, 0.75 ], [ 0.8043274879455566, 0.6086549758911133, 0.75 ], [ 0.6086549758911133, 0.8043274879455566, 0.25 ], [ 0.19567249715328217, 0.8043274879455566, 0.25 ], [ 0.19567249715328217, 0.39134499430656433, 0.25 ] ]
{ "a": 5.579649925231934, "b": 5.579649925231934, "c": 5.360857009887695, "alpha": 90, "beta": 90, "gamma": 120 }
194
PuP3
hard_negative
false
null
0
0.049005
-0.721506
true
[ "metallic" ]
null
mp-861592
[ "Au", "Pu" ]
[ 94, 94, 79, 79, 79, 79, 79, 79 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.1552775651216507, 0.3105551302433014, 0.25 ], [ 0.689444899559021, 0.8447224497795105, 0.25 ], [ 0.1552775651216507, 0.8447224497795105, 0.25 ], [ 0.8447224497795105, 0.689444899559021, 0.75 ], [ 0.3105551302433014, 0.1552775651216507, 0.75 ], [ 0.8447224497795105, 0.1552775651216507, 0.75 ] ]
{ "a": 6.469748497009277, "b": 6.469748497009277, "c": 4.707431793212891, "alpha": 90, "beta": 90, "gamma": 120 }
194
PuAu3
hard_negative
false
null
0
0
-0.562856
true
[ "metallic" ]
null
mp-861610
[ "Tc", "Pd" ]
[ 43, 43, 43, 43, 43, 43, 46, 46 ]
8
2
[ [ 0.842451810836792, 0.15754817426204681, 0.75 ], [ 0.31509634852409363, 0.15754817426204681, 0.75 ], [ 0.842451810836792, 0.6849036812782288, 0.75 ], [ 0.15754817426204681, 0.842451810836792, 0.25 ], [ 0.6849036812782288, 0.842451810836792, 0.25 ], [ 0.15754817426204681, 0.31509634852409363, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.4995436668396, "b": 5.4995436668396, "c": 4.370565891265869, "alpha": 90, "beta": 90, "gamma": 120 }
194
Tc3Pd
hard_negative
false
null
0
0
-0.089701
true
[ "metallic" ]
null
mp-861626
[ "Tc", "Rh" ]
[ 43, 43, 43, 43, 43, 43, 45, 45 ]
8
2
[ [ 0.15962441265583038, 0.31924882531166077, 0.25 ], [ 0.6807511448860168, 0.8403756022453308, 0.25 ], [ 0.15962441265583038, 0.8403756022453308, 0.25 ], [ 0.8403756022453308, 0.6807511448860168, 0.75 ], [ 0.31924882531166077, 0.15962441265583038, 0.75 ], [ 0.8403756022453308, 0.15962441265583038, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.483424663543701, "b": 5.483424663543701, "c": 4.325654983520508, "alpha": 90, "beta": 90, "gamma": 120 }
194
Tc3Rh
hard_negative
false
null
0
0
-0.181402
true
[ "metallic" ]
null
mp-861630
[ "Tc", "Ru" ]
[ 43, 43, 43, 43, 43, 43, 44, 44 ]
8
2
[ [ 0.1640201210975647, 0.3280402421951294, 0.25 ], [ 0.6719597578048706, 0.8359798789024353, 0.25 ], [ 0.1640201210975647, 0.8359798789024353, 0.25 ], [ 0.8359798789024353, 0.6719597578048706, 0.75 ], [ 0.3280402421951294, 0.1640201210975647, 0.75 ], [ 0.8359798789024353, 0.1640201210975647, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.475523948669434, "b": 5.475523948669434, "c": 4.330313205718994, "alpha": 90, "beta": 90, "gamma": 120 }
194
Tc3Ru
hard_negative
false
null
0
0
-0.056914
true
[ "metallic" ]
null
mp-861867
[ "I", "Ac" ]
[ 89, 89, 53, 53, 53, 53, 53, 53 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.20505373179912567, 0.41010746359825134, 0.25 ], [ 0.5898925065994263, 0.7949462532997131, 0.25 ], [ 0.20505373179912567, 0.7949462532997131, 0.25 ], [ 0.7949462532997131, 0.5898925065994263, 0.75 ], [ 0.41010746359825134, 0.20505373179912567, 0.75 ], [ 0.7949462532997131, 0.20505373179912567, 0.75 ] ]
{ "a": 11.036219596862793, "b": 11.036219596862793, "c": 4.414440155029297, "alpha": 90, "beta": 90, "gamma": 120 }
194
AcI3
general_inorganic
false
null
2.5892
0
-1.801003
false
[ "halide" ]
null
mp-861889
[ "Sc", "Tc" ]
[ 21, 21, 21, 21, 21, 21, 43, 43 ]
8
2
[ [ 0.1718980222940445, 0.343796044588089, 0.25 ], [ 0.6562039256095886, 0.8281019926071167, 0.25 ], [ 0.1718980222940445, 0.8281019926071167, 0.25 ], [ 0.8281019926071167, 0.6562039256095886, 0.75 ], [ 0.343796044588089, 0.1718980222940445, 0.75 ], [ 0.8281019926071167, 0.1718980222940445, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 6.2464447021484375, "b": 6.2464447021484375, "c": 4.744814872741699, "alpha": 90, "beta": 90, "gamma": 120 }
194
Sc3Tc
hard_negative
false
null
0
0.044152
-0.070236
true
[ "metallic" ]
null
mp-861910
[ "Sc", "Hg" ]
[ 21, 21, 21, 21, 21, 21, 80, 80 ]
8
2
[ [ 0.17039115726947784, 0.3407823145389557, 0.25 ], [ 0.6592176556587219, 0.8296088576316833, 0.25 ], [ 0.17039115726947784, 0.8296088576316833, 0.25 ], [ 0.8296088576316833, 0.6592176556587219, 0.75 ], [ 0.3407823145389557, 0.17039115726947784, 0.75 ], [ 0.8296088576316833, 0.17039115726947784, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 6.2881855964660645, "b": 6.2881855964660645, "c": 5.212945461273193, "alpha": 90, "beta": 90, "gamma": 120 }
194
Sc3Hg
hard_negative
false
null
0
0
-0.270864
true
[ "metallic" ]
null
mp-861943
[ "B", "Pt" ]
[ 5, 5, 78, 78, 78, 78, 78, 78 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3948189914226532, 0.1974094957113266, 0.75 ], [ 0.8025904893875122, 0.1974094957113266, 0.75 ], [ 0.8025904893875122, 0.6051809787750244, 0.75 ], [ 0.6051809787750244, 0.8025904893875122, 0.25 ], [ 0.1974094957113266, 0.8025904893875122, 0.25 ], [ 0.1974094957113266, 0.3948189914226532, 0.25 ] ]
{ "a": 7.1572418212890625, "b": 7.1572418212890625, "c": 2.7552459239959717, "alpha": 90, "beta": 90, "gamma": 120 }
194
BPt3
hard_negative
false
null
0
0.112992
-0.040951
true
[ "metallic" ]
null
mp-862259
[ "Al", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 13, 13 ]
8
2
[ [ 0.8288030028343201, 0.17119698226451874, 0.75 ], [ 0.3423939645290375, 0.17119698226451874, 0.75 ], [ 0.8288030028343201, 0.6576060652732849, 0.75 ], [ 0.17119698226451874, 0.8288030028343201, 0.25 ], [ 0.6576060652732849, 0.8288030028343201, 0.25 ], [ 0.17119698226451874, 0.3423939645290375, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 6.31201171875, "b": 6.31201171875, "c": 5.079702854156494, "alpha": 90, "beta": 90, "gamma": 120 }
194
Sc3Al
hard_negative
false
null
0
0
-0.288817
true
[ "metallic" ]
null
mp-862260
[ "Sc", "Zn" ]
[ 21, 21, 30, 30, 30, 30, 30, 30 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.8426685333251953, 0.6853370666503906, 0.75 ], [ 0.314662903547287, 0.1573314517736435, 0.75 ], [ 0.1573314517736435, 0.314662903547287, 0.25 ], [ 0.6853370666503906, 0.8426685333251953, 0.25 ], [ 0.1573314517736435, 0.8426685333251953, 0.25 ], [ 0.8426685333251953, 0.1573314517736435, 0.75 ] ]
{ "a": 5.8655009269714355, "b": 5.8655009269714355, "c": 4.333106994628906, "alpha": 90, "beta": 90, "gamma": 120 }
194
ScZn3
hard_negative
false
null
0
0
-0.313134
true
[ "metallic" ]
null
mp-862289
[ "Hg", "Ac" ]
[ 89, 89, 80, 80, 80, 80, 80, 80 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.15385548770427704, 0.3077109754085541, 0.25 ], [ 0.6922889947891235, 0.8461444973945618, 0.25 ], [ 0.15385548770427704, 0.8461444973945618, 0.25 ], [ 0.8461444973945618, 0.6922889947891235, 0.75 ], [ 0.3077109754085541, 0.15385548770427704, 0.75 ], [ 0.8461444973945618, 0.15385548770427704, 0.75 ] ]
{ "a": 7.129526138305664, "b": 7.129526138305664, "c": 5.087155342102051, "alpha": 90, "beta": 90, "gamma": 120 }
194
AcHg3
hard_negative
false
null
0
0
-0.477239
true
[ "metallic" ]
null
mp-862332
[ "La", "Hg" ]
[ 57, 57, 80, 80, 80, 80, 80, 80 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8401699662208557, 0.1598300039768219, 0.75 ], [ 0.3196600079536438, 0.1598300039768219, 0.75 ], [ 0.8401699662208557, 0.6803399920463562, 0.75 ], [ 0.1598300039768219, 0.8401699662208557, 0.25 ], [ 0.6803399920463562, 0.8401699662208557, 0.25 ], [ 0.1598300039768219, 0.3196600079536438, 0.25 ] ]
{ "a": 6.915007591247559, "b": 6.915007591247559, "c": 5.033937454223633, "alpha": 90, "beta": 90, "gamma": 120 }
194
LaHg3
hard_negative
false
null
0
0
-0.499076
true
[ "metallic" ]
null
mp-862586
[ "Pd", "Re" ]
[ 75, 75, 75, 75, 75, 75, 46, 46 ]
8
2
[ [ 0.8403573036193848, 0.15964268147945404, 0.75 ], [ 0.3192853629589081, 0.15964268147945404, 0.75 ], [ 0.8403573036193848, 0.6807146072387695, 0.75 ], [ 0.15964268147945404, 0.8403573036193848, 0.25 ], [ 0.6807146072387695, 0.8403573036193848, 0.25 ], [ 0.15964268147945404, 0.3192853629589081, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.540338039398193, "b": 5.540338039398193, "c": 4.4159674644470215, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Pd
hard_negative
false
null
0
0
-0.057447
true
[ "metallic" ]
null
mp-862589
[ "Re", "Pt" ]
[ 75, 75, 75, 75, 75, 75, 78, 78 ]
8
2
[ [ 0.1588309407234192, 0.3176618814468384, 0.25 ], [ 0.6823381185531616, 0.8411690592765808, 0.25 ], [ 0.1588309407234192, 0.8411690592765808, 0.25 ], [ 0.8411690592765808, 0.6823381185531616, 0.75 ], [ 0.3176618814468384, 0.1588309407234192, 0.75 ], [ 0.8411690592765808, 0.1588309407234192, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.564075469970703, "b": 5.564075469970703, "c": 4.413067817687988, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Pt
hard_negative
false
null
0
0
-0.261059
true
[ "metallic" ]
null
mp-862604
[ "Ni", "Re" ]
[ 75, 75, 75, 75, 75, 75, 28, 28 ]
8
2
[ [ 0.8339250683784485, 0.1660749465227127, 0.75 ], [ 0.3321498930454254, 0.1660749465227127, 0.75 ], [ 0.8339250683784485, 0.667850136756897, 0.75 ], [ 0.1660749465227127, 0.8339250683784485, 0.25 ], [ 0.667850136756897, 0.8339250683784485, 0.25 ], [ 0.1660749465227127, 0.3321498930454254, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.38807487487793, "b": 5.38807487487793, "c": 4.3524603843688965, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Ni
hard_negative
false
null
0
0
-0.108916
true
[ "metallic" ]
null
mp-862617
[ "Al", "Ac" ]
[ 89, 89, 13, 13, 13, 13, 13, 13 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.12916553020477295, 0.2583310604095459, 0.25 ], [ 0.7416689395904541, 0.870834469795227, 0.25 ], [ 0.12916553020477295, 0.870834469795227, 0.25 ], [ 0.870834469795227, 0.7416689395904541, 0.75 ], [ 0.2583310604095459, 0.12916553020477295, 0.75 ], [ 0.870834469795227, 0.12916553020477295, 0.75 ] ]
{ "a": 6.980687141418457, "b": 6.980687141418457, "c": 4.651583671569824, "alpha": 90, "beta": 90, "gamma": 120 }
194
AcAl3
hard_negative
false
null
0
0
-0.408916
true
[ "metallic" ]
null
mp-862620
[ "Ru", "Ir" ]
[ 77, 77, 44, 44, 44, 44, 44, 44 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16581253707408905, 0.3316250741481781, 0.25 ], [ 0.6683748960494995, 0.8341874480247498, 0.25 ], [ 0.16581253707408905, 0.8341874480247498, 0.25 ], [ 0.8341874480247498, 0.6683748960494995, 0.75 ], [ 0.3316250741481781, 0.16581253707408905, 0.75 ], [ 0.8341874480247498, 0.16581253707408905, 0.75 ] ]
{ "a": 5.424600601196289, "b": 5.424600601196289, "c": 4.307989120483398, "alpha": 90, "beta": 90, "gamma": 120 }
194
IrRu3
hard_negative
false
null
0
0
-0.064791
true
[ "metallic" ]
null
mp-862630
[ "Ru", "Re" ]
[ 75, 75, 44, 44, 44, 44, 44, 44 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.33513912558555603, 0.16756956279277802, 0.75 ], [ 0.8324304223060608, 0.16756956279277802, 0.75 ], [ 0.8324304223060608, 0.6648609042167664, 0.75 ], [ 0.6648609042167664, 0.8324304223060608, 0.25 ], [ 0.16756956279277802, 0.8324304223060608, 0.25 ], [ 0.16756956279277802, 0.33513912558555603, 0.25 ] ]
{ "a": 5.4497246742248535, "b": 5.4497246742248535, "c": 4.302626609802246, "alpha": 90, "beta": 90, "gamma": 120 }
194
ReRu3
hard_negative
false
null
0
0
-0.087014
true
[ "metallic" ]
null
mp-862655
[ "Ru", "W" ]
[ 44, 44, 44, 44, 44, 44, 74, 74 ]
8
2
[ [ 0.1663179099559784, 0.3326358199119568, 0.25 ], [ 0.6673641800880432, 0.8336820602416992, 0.25 ], [ 0.1663179099559784, 0.8336820602416992, 0.25 ], [ 0.8336820602416992, 0.6673641800880432, 0.75 ], [ 0.3326358199119568, 0.1663179099559784, 0.75 ], [ 0.8336820602416992, 0.1663179099559784, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.47147798538208, "b": 5.47147798538208, "c": 4.354121685028076, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ru3W
hard_negative
false
null
0
0
-0.043662
true
[ "metallic" ]
null
mp-862665
[ "Ge", "Ac" ]
[ 89, 89, 32, 32, 32, 32, 32, 32 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.13488459587097168, 0.26976919174194336, 0.25 ], [ 0.7302308082580566, 0.8651154041290283, 0.25 ], [ 0.13488459587097168, 0.8651154041290283, 0.25 ], [ 0.8651154041290283, 0.7302308082580566, 0.75 ], [ 0.26976919174194336, 0.13488459587097168, 0.75 ], [ 0.8651154041290283, 0.13488459587097168, 0.75 ] ]
{ "a": 6.648437023162842, "b": 6.648437023162842, "c": 4.911703586578369, "alpha": 90, "beta": 90, "gamma": 120 }
194
AcGe3
hard_negative
false
null
0
0
-0.44433
true
[ "metallic" ]
null
mp-862668
[ "Ce", "Hg" ]
[ 58, 58, 80, 80, 80, 80, 80, 80 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.1615711748600006, 0.3231423497200012, 0.25 ], [ 0.6768576502799988, 0.838428795337677, 0.25 ], [ 0.1615711748600006, 0.838428795337677, 0.25 ], [ 0.838428795337677, 0.6768576502799988, 0.75 ], [ 0.3231423497200012, 0.1615711748600006, 0.75 ], [ 0.838428795337677, 0.1615711748600006, 0.75 ] ]
{ "a": 6.839585781097412, "b": 6.839585781097412, "c": 5.031831741333008, "alpha": 90, "beta": 90, "gamma": 120 }
194
CeHg3
hard_negative
false
null
0
0
-0.432295
true
[ "metallic" ]
null
mp-862679
[ "Zn", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
24
2
[ [ 0, 0, 0.09127285331487656 ], [ 0, 0, 0.5912728309631348 ], [ 0, 0, 0.9087271690368652 ], [ 0, 0, 0.40872713923454285 ], [ 0.3333333432674408, 0.6666666865348816, 0.8435852527618408 ], [ 0.6666666865348816, 0.3333333432674408, 0.34358522295951843 ], [ 0.6666666865348816, 0.3333333432674408, 0.15641477704048157 ], [ 0.3333333432674408, 0.6666666865348816, 0.6564147472381592 ], [ 0.1607864946126938, 0.3215729892253876, 0.25 ], [ 0.839213490486145, 0.67842698097229, 0.75 ], [ 0.67842698097229, 0.839213490486145, 0.25 ], [ 0.1607864946126938, 0.839213490486145, 0.25 ], [ 0.839213490486145, 0.1607864946126938, 0.75 ], [ 0.3215729892253876, 0.1607864946126938, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.12672123312950134 ], [ 0.6666666865348816, 0.3333333432674408, 0.6267212629318237 ], [ 0.6666666865348816, 0.3333333432674408, 0.8732787370681763 ], [ 0.3333333432674408, 0.6666666865348816, 0.37327876687049866 ] ]
{ "a": 5.00042200088501, "b": 5.00042200088501, "c": 16.18948745727539, "alpha": 90, "beta": 90, "gamma": 120 }
194
TaZn2
hard_negative
false
null
0
0
-0.143207
true
[ "metallic" ]
null
mp-862689
[ "Rb", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 37, 37 ]
8
2
[ [ 0.16805413365364075, 0.3361082673072815, 0.25 ], [ 0.6638917326927185, 0.8319458365440369, 0.25 ], [ 0.16805413365364075, 0.8319458365440369, 0.25 ], [ 0.8319458365440369, 0.6638917326927185, 0.75 ], [ 0.3361082673072815, 0.16805413365364075, 0.75 ], [ 0.8319458365440369, 0.16805413365364075, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 10.959345817565918, "b": 10.959345817565918, "c": 8.89406967163086, "alpha": 90, "beta": 90, "gamma": 120 }
194
Cs3Rb
hard_negative
false
null
0
0.065905
0.065905
true
[ "metallic" ]
null
mp-862696
[ "Ga", "Ce" ]
[ 58, 58, 31, 31, 31, 31, 31, 31 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.14069907367229462, 0.28139814734458923, 0.25 ], [ 0.7186018228530884, 0.8593009114265442, 0.25 ], [ 0.14069907367229462, 0.8593009114265442, 0.25 ], [ 0.8593009114265442, 0.7186018228530884, 0.75 ], [ 0.28139814734458923, 0.14069907367229462, 0.75 ], [ 0.8593009114265442, 0.14069907367229462, 0.75 ] ]
{ "a": 6.489079475402832, "b": 6.489079475402832, "c": 4.537663459777832, "alpha": 90, "beta": 90, "gamma": 120 }
194
CeGa3
hard_negative
false
null
0
0
-0.619209
true
[ "metallic" ]
null
mp-862709
[ "Ag", "Ce" ]
[ 58, 58, 47, 47, 47, 47, 47, 47 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.1458168625831604, 0.2916337251663208, 0.25 ], [ 0.7083662748336792, 0.8541831374168396, 0.25 ], [ 0.1458168625831604, 0.8541831374168396, 0.25 ], [ 0.8541831374168396, 0.7083662748336792, 0.75 ], [ 0.2916337251663208, 0.1458168625831604, 0.75 ], [ 0.8541831374168396, 0.1458168625831604, 0.75 ] ]
{ "a": 6.597171306610107, "b": 6.597171306610107, "c": 4.810736179351807, "alpha": 90, "beta": 90, "gamma": 120 }
194
CeAg3
hard_negative
false
null
0
0.063302
-0.069313
true
[ "metallic" ]
null
mp-862732
[ "Zn", "Pm" ]
[ 61, 61, 30, 30, 30, 30, 30, 30 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.14195244014263153, 0.28390488028526306, 0.25 ], [ 0.7160951495170593, 0.8580475449562073, 0.25 ], [ 0.14195244014263153, 0.8580475449562073, 0.25 ], [ 0.8580475449562073, 0.7160951495170593, 0.75 ], [ 0.28390488028526306, 0.14195244014263153, 0.75 ], [ 0.8580475449562073, 0.14195244014263153, 0.75 ] ]
{ "a": 6.436635494232178, "b": 6.436635494232178, "c": 4.336826801300049, "alpha": 90, "beta": 90, "gamma": 120 }
194
PmZn3
hard_negative
false
null
0
0
-0.337185
true
[ "metallic" ]
null
mp-862756
[ "Ga", "Pr" ]
[ 59, 59, 31, 31, 31, 31, 31, 31 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.13907575607299805, 0.2781515121459961, 0.25 ], [ 0.7218484878540039, 0.860924243927002, 0.25 ], [ 0.13907575607299805, 0.860924243927002, 0.25 ], [ 0.860924243927002, 0.7218484878540039, 0.75 ], [ 0.2781515121459961, 0.13907575607299805, 0.75 ], [ 0.860924243927002, 0.13907575607299805, 0.75 ] ]
{ "a": 6.515102386474609, "b": 6.515102386474609, "c": 4.53456974029541, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrGa3
hard_negative
false
null
0
0
-0.636154
true
[ "metallic" ]
null
mp-862769
[ "Ge", "Rb" ]
[ 37, 37, 32, 32, 32, 32, 32, 32 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.23516300320625305, 0.11758150160312653, 0.75 ], [ 0.8824185132980347, 0.11758150160312653, 0.75 ], [ 0.8824185132980347, 0.7648370265960693, 0.75 ], [ 0.7648370265960693, 0.8824185132980347, 0.25 ], [ 0.11758150160312653, 0.8824185132980347, 0.25 ], [ 0.11758150160312653, 0.23516300320625305, 0.25 ] ]
{ "a": 7.512913703918457, "b": 7.512913703918457, "c": 4.947764873504639, "alpha": 90, "beta": 90, "gamma": 120 }
194
RbGe3
hard_negative
false
null
0
0.117481
0.00268
true
[ "metallic" ]
null
mp-862770
[ "Tc", "Ir" ]
[ 43, 43, 43, 43, 43, 43, 77, 77 ]
8
2
[ [ 0.8396857976913452, 0.16031423211097717, 0.75 ], [ 0.32062846422195435, 0.16031423211097717, 0.75 ], [ 0.8396857976913452, 0.6793715357780457, 0.75 ], [ 0.16031423211097717, 0.8396857976913452, 0.25 ], [ 0.6793715357780457, 0.8396857976913452, 0.25 ], [ 0.16031423211097717, 0.32062846422195435, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.495727062225342, "b": 5.495727062225342, "c": 4.34201192855835, "alpha": 90, "beta": 90, "gamma": 120 }
194
Tc3Ir
hard_negative
false
null
0
0
-0.253855
true
[ "metallic" ]
null
mp-862779
[ "Tc", "Os" ]
[ 43, 43, 43, 43, 43, 43, 76, 76 ]
8
2
[ [ 0.8343334197998047, 0.1656665951013565, 0.75 ], [ 0.331333190202713, 0.1656665951013565, 0.75 ], [ 0.8343334197998047, 0.6686667799949646, 0.75 ], [ 0.1656665951013565, 0.8343334197998047, 0.25 ], [ 0.6686667799949646, 0.8343334197998047, 0.25 ], [ 0.1656665951013565, 0.331333190202713, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.487695693969727, "b": 5.487695693969727, "c": 4.351143836975098, "alpha": 90, "beta": 90, "gamma": 120 }
194
Tc3Os
hard_negative
false
null
0
0
-0.068446
true
[ "metallic" ]
null
mp-862783
[ "K", "Tl" ]
[ 19, 19, 81, 81, 81, 81, 81, 81 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8533958196640015, 0.14660419523715973, 0.75 ], [ 0.29320839047431946, 0.14660419523715973, 0.75 ], [ 0.8533958196640015, 0.7067915797233582, 0.75 ], [ 0.14660419523715973, 0.8533958196640015, 0.25 ], [ 0.7067915797233582, 0.8533958196640015, 0.25 ], [ 0.14660419523715973, 0.29320839047431946, 0.25 ] ]
{ "a": 7.747742652893066, "b": 7.747742652893066, "c": 5.248428821563721, "alpha": 90, "beta": 90, "gamma": 120 }
194
KTl3
hard_negative
false
null
0
0.016269
-0.068045
true
[ "metallic" ]
null
mp-862800
[ "I", "Pr" ]
[ 59, 59, 53, 53, 53, 53, 53, 53 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.20973829925060272, 0.41947659850120544, 0.25 ], [ 0.5805233716964722, 0.7902616858482361, 0.25 ], [ 0.20973829925060272, 0.7902616858482361, 0.25 ], [ 0.7902616858482361, 0.5805233716964722, 0.75 ], [ 0.41947659850120544, 0.20973829925060272, 0.75 ], [ 0.7902616858482361, 0.20973829925060272, 0.75 ] ]
{ "a": 11.143552780151367, "b": 11.143552780151367, "c": 4.172018527984619, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrI3
general_inorganic
false
null
1.9493
0
-1.689724
false
[ "halide" ]
null
mp-862844
[ "Al", "Pa" ]
[ 91, 91, 13, 13, 13, 13, 13, 13 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.14664997160434723, 0.29329994320869446, 0.25 ], [ 0.7067000269889832, 0.853350043296814, 0.25 ], [ 0.14664997160434723, 0.853350043296814, 0.25 ], [ 0.853350043296814, 0.7067000269889832, 0.75 ], [ 0.29329994320869446, 0.14664997160434723, 0.75 ], [ 0.853350043296814, 0.14664997160434723, 0.75 ] ]
{ "a": 6.282474994659424, "b": 6.282474994659424, "c": 4.534167289733887, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaAl3
hard_negative
false
null
0
0
-0.285863
true
[ "metallic" ]
null
mp-862847
[ "B", "Pa" ]
[ 91, 91, 5, 5, 5, 5, 5, 5 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8875302672386169, 0.11246971040964127, 0.75 ], [ 0.22493942081928253, 0.11246971040964127, 0.75 ], [ 0.8875302672386169, 0.7750605940818787, 0.75 ], [ 0.11246971040964127, 0.8875302672386169, 0.25 ], [ 0.7750605940818787, 0.8875302672386169, 0.25 ], [ 0.11246971040964127, 0.22493942081928253, 0.25 ] ]
{ "a": 5.434349536895752, "b": 5.434349536895752, "c": 3.455078601837158, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaB3
hard_negative
false
null
0
0.447663
-0.215252
true
[ "metallic" ]
null
mp-862851
[ "I", "Pa" ]
[ 91, 91, 53, 53, 53, 53, 53, 53 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.7894856929779053, 0.21051433682441711, 0.75 ], [ 0.42102867364883423, 0.21051433682441711, 0.75 ], [ 0.7894856929779053, 0.5789713263511658, 0.75 ], [ 0.21051433682441711, 0.7894856929779053, 0.25 ], [ 0.5789713263511658, 0.7894856929779053, 0.25 ], [ 0.21051433682441711, 0.42102867364883423, 0.25 ] ]
{ "a": 11.381284713745117, "b": 11.381284713745117, "c": 3.9796173572540283, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaI3
hard_negative
false
null
0
0
-1.146056
true
[ "halide", "metallic" ]
null
mp-862852
[ "Ni", "Pa" ]
[ 91, 91, 28, 28, 28, 28, 28, 28 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.15889489650726318, 0.31778979301452637, 0.25 ], [ 0.6822102069854736, 0.8411051034927368, 0.25 ], [ 0.15889489650726318, 0.8411051034927368, 0.25 ], [ 0.8411051034927368, 0.6822102069854736, 0.75 ], [ 0.31778979301452637, 0.15889489650726318, 0.75 ], [ 0.8411051034927368, 0.15889489650726318, 0.75 ] ]
{ "a": 5.266239643096924, "b": 5.266239643096924, "c": 4.718471527099609, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaNi3
hard_negative
false
null
0
0
-0.373891
true
[ "metallic" ]
null
mp-862853
[ "P", "Pa" ]
[ 91, 91, 15, 15, 15, 15, 15, 15 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.37975698709487915, 0.18987849354743958, 0.75 ], [ 0.810121476650238, 0.18987849354743958, 0.75 ], [ 0.810121476650238, 0.6202430129051208, 0.75 ], [ 0.6202430129051208, 0.810121476650238, 0.25 ], [ 0.18987849354743958, 0.810121476650238, 0.25 ], [ 0.18987849354743958, 0.37975698709487915, 0.25 ] ]
{ "a": 5.557669639587402, "b": 5.557669639587402, "c": 5.4620490074157715, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaP3
hard_negative
false
null
0
0.075369
-0.782715
true
[ "metallic" ]
null
mp-862854
[ "Pd", "Pa" ]
[ 91, 91, 46, 46, 46, 46, 46, 46 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8353611826896667, 0.16463881731033325, 0.75 ], [ 0.3292776346206665, 0.16463881731033325, 0.75 ], [ 0.8353611826896667, 0.6707223653793335, 0.75 ], [ 0.16463881731033325, 0.8353611826896667, 0.25 ], [ 0.6707223653793335, 0.8353611826896667, 0.25 ], [ 0.16463881731033325, 0.3292776346206665, 0.25 ] ]
{ "a": 5.686845302581787, "b": 5.686845302581787, "c": 5.054108142852783, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaPd3
hard_negative
false
null
0
0
-0.781198
true
[ "metallic" ]
null
mp-862857
[ "S", "Pa" ]
[ 91, 91, 16, 16, 16, 16, 16, 16 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8226686716079712, 0.17733131349086761, 0.75 ], [ 0.35466262698173523, 0.17733131349086761, 0.75 ], [ 0.8226686716079712, 0.6453374028205872, 0.75 ], [ 0.17733131349086761, 0.8226686716079712, 0.25 ], [ 0.6453374028205872, 0.8226686716079712, 0.25 ], [ 0.17733131349086761, 0.35466262698173523, 0.25 ] ]
{ "a": 5.831302165985107, "b": 5.831302165985107, "c": 4.953941822052002, "alpha": 90, "beta": 90, "gamma": 120 }
194
PaS3
hard_negative
false
null
0
0
-1.11354
true
[ "sulfide", "metallic" ]
null