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-898
[ "Al", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 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, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
60
2
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{ "a": 6.051376819610596, "b": 6.051376819610596, "c": 35.663963317871094, "alpha": 90, "beta": 90, "gamma": 120 }
166
HoAl3
hard_negative
false
null
0
0.008099
-0.463138
true
[ "metallic" ]
null
mp-9568
[ "Li", "Ga" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 31, 31, 31, 31, 31, 31 ]
15
2
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{ "a": 4.311592102050781, "b": 4.311592102050781, "c": 13.696202278137207, "alpha": 90, "beta": 90, "gamma": 120 }
166
Li3Ga2
hard_negative
true
9
0
0
-0.368983
true
[ "li", "metallic" ]
null
mp-973850
[ "Ga", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
60
2
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{ "a": 6.0787763595581055, "b": 6.0787763595581055, "c": 35.00603485107422, "alpha": 90, "beta": 90, "gamma": 120 }
166
HoGa3
hard_negative
false
null
0
0.015495
-0.543935
true
[ "metallic" ]
null
mp-978288
[ "Mg", "Ni" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
18
2
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{ "a": 4.961892604827881, "b": 4.961892604827881, "c": 12.020868301391602, "alpha": 90, "beta": 90, "gamma": 120 }
166
MgNi
hard_negative
false
null
0
0.0583
-0.123459
true
[ "metallic" ]
null
mp-978496
[ "B", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
45
2
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{ "a": 6.2189202308654785, "b": 6.2189202308654785, "c": 12.467058181762695, "alpha": 90, "beta": 90, "gamma": 120 }
166
SiB4
hard_negative
false
null
0
0.281622
0.246302
true
[ "metallic" ]
null
mp-9889
[ "S", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0, 0, 0.9491758346557617 ], [ 0.3333333432674408, 0.6666666865348816, 0.7174908518791199 ], [ 0.6666666865348816, 0.3333333432674408, 0.2825091481208801 ], [ 0, 0, 0.05082419142127037 ], [ 0.3333333432674408, 0.6666666865348816, 0.6158424615859985 ], [ 0.6666666865348816, 0.3333333432674408, 0.3841575086116791 ], [ 0.3333333432674408, 0.6666666865348816, 0.9047185182571411 ], [ 0, 0, 0.7619481086730957 ], [ 0, 0, 0.2380518764257431 ], [ 0.6666666865348816, 0.3333333432674408, 0.09528146684169769 ], [ 0.6666666865348816, 0.3333333432674408, 0.5713852047920227 ], [ 0.3333333432674408, 0.6666666865348816, 0.4286147952079773 ] ]
{ "a": 3.6036486625671387, "b": 3.6036486625671387, "c": 23.96791648864746, "alpha": 90, "beta": 90, "gamma": 120 }
166
GaS
general_inorganic
false
null
1.8665
0.004908
-0.759311
false
[ "sulfide" ]
null
mp-9897
[ "As", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 33, 33, 33, 33, 33, 33 ]
15
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.8890522122383118 ], [ 0, 0, 0.777614414691925 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.22238557040691376 ], [ 0.6666666865348816, 0.3333333432674408, 0.11094775795936584 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.5557188987731934 ], [ 0.3333333432674408, 0.6666666865348816, 0.44428110122680664 ], [ 0.6666666865348816, 0.3333333432674408, 0.7281937003135681 ], [ 0.6666666865348816, 0.3333333432674408, 0.9384729862213135 ], [ 0.3333333432674408, 0.6666666865348816, 0.06152704358100891 ], [ 0.3333333432674408, 0.6666666865348816, 0.2718062996864319 ], [ 0, 0, 0.3948603868484497 ], [ 0, 0, 0.6051396131515503 ] ]
{ "a": 4.063356399536133, "b": 4.063356399536133, "c": 30.713191986083984, "alpha": 90, "beta": 90, "gamma": 120 }
166
Te3As2
general_inorganic
false
null
0.3901
0.009404
0.007895
false
null
null
mp-990084
[ "Na", "Cl" ]
[ 11, 11, 11, 11, 11, 11, 17, 17, 17 ]
9
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.08440733700990677 ], [ 0, 0, 0.24892599880695343 ], [ 0.3333333432674408, 0.6666666865348816, 0.41774067282676697 ], [ 0.6666666865348816, 0.3333333432674408, 0.5822593569755554 ], [ 0, 0, 0.7510740160942078 ], [ 0.3333333432674408, 0.6666666865348816, 0.9155926704406738 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 3.934774398803711, "b": 3.934774398803711, "c": 20.187232971191406, "alpha": 90, "beta": 90, "gamma": 120 }
166
Na2Cl
hard_negative
false
null
0
0.104141
-1.254793
true
[ "halide", "metallic" ]
null
mp-998912
[ "S", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 1, 1, 0.5 ], [ 0, 0, 0.7351034879684448 ], [ 0.3333333432674408, 0.6666666865348816, 0.9315631985664368 ], [ 0.6666666865348816, 0.3333333432674408, 0.06843679398298264 ], [ 0, 0, 0.26489654183387756 ], [ 0.3333333432674408, 0.6666666865348816, 0.40177011489868164 ], [ 0.6666666865348816, 0.3333333432674408, 0.5982298851013184 ] ]
{ "a": 4.002668380737305, "b": 4.002668380737305, "c": 21.91054916381836, "alpha": 90, "beta": 90, "gamma": 120 }
166
TlS
hard_negative
false
null
0
0.061879
-0.440336
true
[ "sulfide", "metallic" ]
null
mp-999259
[ "C", "Ru" ]
[ 44, 44, 44, 44, 44, 44, 6, 6, 6, 6, 6, 6 ]
12
2
[ [ 0, 0, 0.2289469987154007 ], [ 0.6666666865348816, 0.3333333432674408, 0.1043863296508789 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622803568840027 ], [ 0.3333333432674408, 0.6666666865348816, 0.4377196729183197 ], [ 0.3333333432674408, 0.6666666865348816, 0.8956136703491211 ], [ 0, 0, 0.7710530161857605 ], [ 0, 0, 0.03712400048971176 ], [ 0.6666666865348816, 0.3333333432674408, 0.29620933532714844 ], [ 0.6666666865348816, 0.3333333432674408, 0.37045732140541077 ], [ 0.3333333432674408, 0.6666666865348816, 0.6295426487922668 ], [ 0.3333333432674408, 0.6666666865348816, 0.7037906646728516 ], [ 0, 0, 0.96287602186203 ] ]
{ "a": 2.7855117321014404, "b": 2.7855117321014404, "c": 18.85603904724121, "alpha": 90, "beta": 90, "gamma": 120 }
166
RuC
hard_negative
false
null
0
0.366133
0.366133
true
[ "metallic" ]
null
mp-1006815
[ "H", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.5538326501846313, 0.9166666865348816 ], [ 0.44616732001304626, 0.7795006632804871, 0.9166666865348816 ], [ 0.44616732001304626, 0.6666666865348816, 0.4166666567325592 ], [ 0.22049933671951294, 0.5538326501846313, 0.4166666567325592 ], [ 0.3333333432674408, 0.7795006632804871, 0.4166666567325592 ], [ 0.22049933671951294, 0.6666666865348816, 0.9166666865348816 ], [ 0, 0.8871660232543945, 0.25 ], [ 0.11283399909734726, 0.11283399909734726, 0.25 ], [ 0.11283399909734726, 0, 0.75 ], [ 0.8871660232543945, 0.8871660232543945, 0.75 ], [ 0, 0.11283399909734726, 0.75 ], [ 0.8871660232543945, 0, 0.25 ], [ 0.6666666865348816, 0.22049933671951294, 0.5833333134651184 ], [ 0.7795006632804871, 0.44616732001304626, 0.5833333134651184 ], [ 0.7795006632804871, 0.3333333432674408, 0.0833333358168602 ], [ 0.5538326501846313, 0.22049933671951294, 0.0833333358168602 ], [ 0.6666666865348816, 0.44616732001304626, 0.0833333358168602 ], [ 0.5538326501846313, 0.3333333432674408, 0.5833333134651184 ] ]
{ "a": 6.348334312438965, "b": 6.348334312438965, "c": 11.809945106506348, "alpha": 90, "beta": 90, "gamma": 120 }
167
CsH3
hard_negative
false
null
0
0.905998
0.782199
true
[ "metallic" ]
null
mp-1047
[ "N", "Ca" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
30
2
[ [ 0, 0.7006773948669434, 0.25 ], [ 0.29932257533073425, 0.29932257533073425, 0.25 ], [ 0.7006773948669434, 0, 0.25 ], [ 0.034010741859674454, 0.36734408140182495, 0.4166666567325592 ], [ 0.3333333432674408, 0.9659892320632935, 0.4166666567325592 ], [ 0.632655918598175, 0.6666666865348816, 0.4166666567325592 ], [ 0.6666666865348816, 0.034010741859674454, 0.5833333134651184 ], [ 0.9659892320632935, 0.632655918598175, 0.5833333134651184 ], [ 0.36734408140182495, 0.3333333432674408, 0.5833333134651184 ], [ 0.7006773948669434, 0.7006773948669434, 0.75 ], [ 0, 0.29932257533073425, 0.75 ], [ 0.29932257533073425, 0, 0.75 ], [ 0.3333333432674408, 0.36734408140182495, 0.9166666865348816 ], [ 0.632655918598175, 0.9659892320632935, 0.9166666865348816 ], [ 0.034010741859674454, 0.6666666865348816, 0.9166666865348816 ], [ 0.36734408140182495, 0.034010741859674454, 0.0833333358168602 ], [ 0.6666666865348816, 0.632655918598175, 0.0833333358168602 ], [ 0.9659892320632935, 0.3333333432674408, 0.0833333358168602 ], [ 0, 0, 0.3536556363105774 ], [ 0.6666666865348816, 0.3333333432674408, 0.479677677154541 ], [ 0.3333333432674408, 0.6666666865348816, 0.3130110204219818 ], [ 0.6666666865348816, 0.3333333432674408, 0.1869889795780182 ], [ 0.6666666865348816, 0.3333333432674408, 0.6869890093803406 ], [ 0.3333333432674408, 0.6666666865348816, 0.8130109906196594 ], [ 0, 0, 0.6463443636894226 ], [ 0.3333333432674408, 0.6666666865348816, 0.520322322845459 ], [ 0.3333333432674408, 0.6666666865348816, 0.020322317257523537 ], [ 0, 0, 0.1463443487882614 ], [ 0.6666666865348816, 0.3333333432674408, 0.979677677154541 ], [ 0, 0, 0.8536556363105774 ] ]
{ "a": 6.17832088470459, "b": 6.17832088470459, "c": 16.57000732421875, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ca3N2
general_inorganic
false
null
0.7787
0.016698
-0.943023
false
null
null
mp-1074039
[ "Mg", "Si" ]
[ 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, 12, 12, 12, 12, 12, 12, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
84
2
[ [ 0.29567834734916687, 0.37816566228866577, 0.02957666665315628 ], [ 0.41228365898132324, 0.07895033061504364, 0.0833333358168602 ], [ 0.6218343377113342, 0.9175126552581787, 0.02957666665315628 ], [ 0.9210496544837952, 0.3333333432674408, 0.0833333358168602 ], [ 0.0824873298406601, 0.7043216824531555, 0.02957666665315628 ], [ 0.6666666865348816, 0.5877163410186768, 0.0833333358168602 ], [ 0.4158206582069397, 0.04483233392238617, 0.19624333083629608 ], [ 0, 0.7456169724464417, 0.25 ], [ 0.9551676511764526, 0.3709883391857147, 0.19624333083629608 ], [ 0.25438299775123596, 0.25438299775123596, 0.25 ], [ 0.6290116906166077, 0.5841793417930603, 0.19624333083629608 ], [ 0.7456169724464417, 0, 0.25 ], [ 0.037654999643564224, 0.7491539716720581, 0.13708999752998352 ], [ 0.3709883391857147, 0.9551676511764526, 0.3037566542625427 ], [ 0.2508459985256195, 0.28850099444389343, 0.13708999752998352 ], [ 0.04483233392238617, 0.4158206582069397, 0.3037566542625427 ], [ 0.7114989757537842, 0.9623450040817261, 0.13708999752998352 ], [ 0.5841793417930603, 0.6290116906166077, 0.3037566542625427 ], [ 0.9623450040817261, 0.7114989757537842, 0.3629100024700165 ], [ 0.07895033061504364, 0.41228365898132324, 0.4166666567325592 ], [ 0.28850099444389343, 0.2508459985256195, 0.3629100024700165 ], [ 0.5877163410186768, 0.6666666865348816, 0.4166666567325592 ], [ 0.7491539716720581, 0.037654999643564224, 0.3629100024700165 ], [ 0.3333333432674408, 0.9210496544837952, 0.4166666567325592 ], [ 0.0824873298406601, 0.37816566228866577, 0.5295766592025757 ], [ 0.6666666865348816, 0.07895033061504364, 0.5833333134651184 ], [ 0.6218343377113342, 0.7043216824531555, 0.5295766592025757 ], [ 0.9210496544837952, 0.5877163410186768, 0.5833333134651184 ], [ 0.29567834734916687, 0.9175126552581787, 0.5295766592025757 ], [ 0.41228365898132324, 0.3333333432674408, 0.5833333134651184 ], [ 0.7043216824531555, 0.0824873298406601, 0.4704233407974243 ], [ 0.037654999643564224, 0.28850099444389343, 0.6370900273323059 ], [ 0.9175126552581787, 0.6218343377113342, 0.4704233407974243 ], [ 0.7114989757537842, 0.7491539716720581, 0.6370900273323059 ], [ 0.37816566228866577, 0.29567834734916687, 0.4704233407974243 ], [ 0.2508459985256195, 0.9623450040817261, 0.6370900273323059 ], [ 0.6290116906166077, 0.04483233392238617, 0.6962433457374573 ], [ 0.7456169724464417, 0.7456169724464417, 0.75 ], [ 0.9551676511764526, 0.5841793417930603, 0.6962433457374573 ], [ 0.25438299775123596, 0, 0.75 ], [ 0.4158206582069397, 0.3709883391857147, 0.6962433457374573 ], [ 0, 0.25438299775123596, 0.75 ], [ 0.7491539716720581, 0.7114989757537842, 0.8629099726676941 ], [ 0.3333333432674408, 0.41228365898132324, 0.9166666865348816 ], [ 0.28850099444389343, 0.037654999643564224, 0.8629099726676941 ], [ 0.5877163410186768, 0.9210496544837952, 0.9166666865348816 ], [ 0.9623450040817261, 0.2508459985256195, 0.8629099726676941 ], [ 0.07895033061504364, 0.6666666865348816, 0.9166666865348816 ], [ 0.3709883391857147, 0.4158206582069397, 0.8037566542625427 ], [ 0.7043216824531555, 0.6218343377113342, 0.9704233407974243 ], [ 0.5841793417930603, 0.9551676511764526, 0.8037566542625427 ], [ 0.37816566228866577, 0.0824873298406601, 0.9704233407974243 ], [ 0.04483233392238617, 0.6290116906166077, 0.8037566542625427 ], [ 0.9175126552581787, 0.29567834734916687, 0.9704233407974243 ], [ 0.6666666865348816, 0.3333333432674408, 0.2546503245830536 ], [ 0.6666666865348816, 0.3333333432674408, 0.13998833298683167 ], [ 0, 0, 0.07868299633264542 ], [ 0, 0, 0 ], [ 0, 0, 0.19334499537944794 ], [ 0.6666666865348816, 0.3333333432674408, 0.026678333058953285 ], [ 0.3333333432674408, 0.6666666865348816, 0.24534966051578522 ], [ 0, 0, 0.30665498971939087 ], [ 0.3333333432674408, 0.6666666865348816, 0.08798366785049438 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.5879836678504944 ], [ 0.3333333432674408, 0.6666666865348816, 0.47332167625427246 ], [ 0.6666666865348816, 0.3333333432674408, 0.4120163321495056 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.5266783237457275 ], [ 0.3333333432674408, 0.6666666865348816, 0.36001166701316833 ], [ 0, 0, 0.5786830186843872 ], [ 0.6666666865348816, 0.3333333432674408, 0.639988362789154 ], [ 0, 0, 0.4213170111179352 ], [ 0, 0, 0.5 ], [ 0, 0, 0.9213169813156128 ], [ 0, 0, 0.8066549897193909 ], [ 0.3333333432674408, 0.6666666865348816, 0.745349645614624 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.860011637210846 ], [ 0, 1, 0.6933450102806091 ], [ 0.6666666865348816, 0.3333333432674408, 0.9120163321495056 ], [ 0.3333333432674408, 0.6666666865348816, 0.9733216762542725 ], [ 0.6666666865348816, 0.3333333432674408, 0.754650354385376 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 7.18948221206665, "b": 7.18948221206665, "c": 36.42091751098633, "alpha": 90, "beta": 90, "gamma": 120 }
167
Mg9Si5
hard_negative
false
null
0
0.05555
-0.04917
true
[ "metallic" ]
null
mp-1078300
[ "F", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 5.551115123125783e-17, 0 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.4765845239162445, 0.4765845239162445, 0.25 ], [ 0, 0.5234154462814331, 0.25 ], [ 0.5234154462814331, 0, 0.25 ], [ 0.1900821328163147, 0.8567488193511963, 0.0833333358168602 ], [ 0.6666666865348816, 0.8099178671836853, 0.0833333358168602 ], [ 0.1432511955499649, 0.3333333432674408, 0.0833333358168602 ], [ 0.1432511955499649, 0.8099178671836853, 0.5833333134651184 ], [ 0.6666666865348816, 0.8567488193511963, 0.5833333134651184 ], [ 0.1900821328163147, 0.3333333432674408, 0.5833333134651184 ], [ 0.8567488193511963, 0.1900821328163147, 0.4166666567325592 ], [ 0.3333333432674408, 0.1432511955499649, 0.4166666567325592 ], [ 0.8099178671836853, 0.6666666865348816, 0.4166666567325592 ], [ 0.8099178671836853, 0.1432511955499649, 0.9166666865348816 ], [ 0.3333333432674408, 0.1900821328163147, 0.9166666865348816 ], [ 0.8567488193511963, 0.6666666865348816, 0.9166666865348816 ], [ 0.5234154462814331, 0.5234154462814331, 0.75 ], [ 0, 0.4765845239162445, 0.75 ], [ 0.4765845239162445, 0, 0.75 ] ]
{ "a": 5.702816486358643, "b": 5.702816486358643, "c": 13.960073471069336, "alpha": 90, "beta": 90, "gamma": 120 }
167
ScF3
general_inorganic
false
null
6.1057
0
-4.217866
false
[ "halide" ]
null
mp-1078568
[ "N", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 7, 7, 7, 7, 7, 7 ]
24
2
[ [ 0.0026946666184812784, 0.3333333432674408, 0.0833333358168602 ], [ 0.33063867688179016, 0.9973053336143494, 0.0833333358168602 ], [ 0.6666666865348816, 0.6693613529205322, 0.0833333358168602 ], [ 0.663972020149231, 0, 0.25 ], [ 0.33602800965309143, 0.33602800965309143, 0.25 ], [ 0, 0.663972020149231, 0.25 ], [ 0.6693613529205322, 0.6666666865348816, 0.4166666567325592 ], [ 0.9973053336143494, 0.33063867688179016, 0.4166666567325592 ], [ 0.3333333432674408, 0.0026946666184812784, 0.4166666567325592 ], [ 0.33063867688179016, 0.3333333432674408, 0.5833333134651184 ], [ 0.0026946666184812784, 0.6693613529205322, 0.5833333134651184 ], [ 0.6666666865348816, 0.9973053336143494, 0.5833333134651184 ], [ 0.33602800965309143, 0, 0.75 ], [ 0.663972020149231, 0.663972020149231, 0.75 ], [ 0, 0.33602800965309143, 0.75 ], [ 0.9973053336143494, 0.6666666865348816, 0.9166666865348816 ], [ 0.6693613529205322, 0.0026946666184812784, 0.9166666865348816 ], [ 0.3333333432674408, 0.33063867688179016, 0.9166666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 5.551115123125783e-17, 0 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 5.166690349578857, "b": 5.166690349578857, "c": 14.30637264251709, "alpha": 90, "beta": 90, "gamma": 120 }
167
Pd3N
hard_negative
false
null
0
0.238673
0.238673
true
[ "metallic" ]
null
mp-1079029
[ "Al", "S" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0, 0, 0.8485137820243835 ], [ 0.3333333432674408, 0.6666666865348816, 0.015180426649749279 ], [ 0, 0, 0.15148623287677765 ], [ 0.6666666865348816, 0.3333333432674408, 0.9848195910453796 ], [ 0.6666666865348816, 0.3333333432674408, 0.18184709548950195 ], [ 0, 0, 0.34851375222206116 ], [ 0.6666666865348816, 0.3333333432674408, 0.48481956124305725 ], [ 0.3333333432674408, 0.6666666865348816, 0.31815290451049805 ], [ 0.3333333432674408, 0.6666666865348816, 0.5151804089546204 ], [ 0.6666666865348816, 0.3333333432674408, 0.681847095489502 ], [ 0.3333333432674408, 0.6666666865348816, 0.818152904510498 ], [ 0, 0, 0.6514862179756165 ], [ 0.9733648300170898, 0.3333333432674408, 0.0833333358168602 ], [ 0.35996851325035095, 0.026635194197297096, 0.0833333358168602 ], [ 0.6666666865348816, 0.6400314569473267, 0.0833333358168602 ], [ 0.6400314569473267, 0.9733648300170898, 0.9166666865348816 ], [ 0.3333333432674408, 0.35996851325035095, 0.9166666865348816 ], [ 0.026635194197297096, 0.6666666865348816, 0.9166666865348816 ], [ 0.6400314569473267, 0.6666666865348816, 0.4166666567325592 ], [ 0.026635194197297096, 0.35996851325035095, 0.4166666567325592 ], [ 0.3333333432674408, 0.9733648300170898, 0.4166666567325592 ], [ 0.30669814348220825, 0.30669814348220825, 0.25 ], [ 0, 0.6933018565177917, 0.25 ], [ 0.6933018565177917, 0, 0.25 ], [ 0.30669814348220825, 0, 0.75 ], [ 0.6933018565177917, 0.6933018565177917, 0.75 ], [ 0, 0.30669814348220825, 0.75 ], [ 0.9733648300170898, 0.6400314569473267, 0.5833333134651184 ], [ 0.6666666865348816, 0.026635194197297096, 0.5833333134651184 ], [ 0.35996851325035095, 0.3333333432674408, 0.5833333134651184 ] ]
{ "a": 6.033934116363525, "b": 6.033934116363525, "c": 16.35170555114746, "alpha": 90, "beta": 90, "gamma": 120 }
167
Al2S3
general_inorganic
false
null
2.4329
0.04133
-1.195626
false
[ "sulfide" ]
null
mp-1080314
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
54
2
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{ "a": 18.133729934692383, "b": 18.133729934692383, "c": 5.638614654541016, "alpha": 90, "beta": 90, "gamma": 120 }
167
CeSe2
hard_negative
false
null
0
0.314458
-1.62467
true
[ "metallic" ]
null
mp-1080858
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
108
2
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{ "a": 12.527107238769531, "b": 12.527107238769531, "c": 51.0762825012207, "alpha": 90, "beta": 90, "gamma": 120 }
167
CeSe2
general_inorganic
false
null
0.6967
0.551441
-1.387687
false
null
null
mp-1096882
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
30
2
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{ "a": 4.670768737792969, "b": 4.670768737792969, "c": 14.27644157409668, "alpha": 90, "beta": 90, "gamma": 120 }
167
Cr3N2
hard_negative
false
null
0
0.284381
-0.314968
true
[ "metallic" ]
null
mp-1143
[ "O", "Al" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.8145706653594971 ], [ 0.6666666865348816, 0.3333333432674408, 0.6854293346405029 ], [ 0, 0, 0.6479039788246155 ], [ 0.3333333432674408, 0.6666666865348816, 0.5187626481056213 ], [ 0, 0, 0.14790399372577667 ], [ 0.3333333432674408, 0.6666666865348816, 0.01876266673207283 ], [ 0.6666666865348816, 0.3333333432674408, 0.9812373518943787 ], [ 0, 0, 0.8520960211753845 ], [ 0.6666666865348816, 0.3333333432674408, 0.4812373220920563 ], [ 0, 0, 0.35209599137306213 ], [ 0.3333333432674408, 0.6666666865348816, 0.31457066535949707 ], [ 0.6666666865348816, 0.3333333432674408, 0.18542933464050293 ], [ 0.3605211675167084, 0.3333333432674408, 0.5833333134651184 ], [ 0.6938545107841492, 0.6938545107841492, 0.75 ], [ 0.9728121757507324, 0.639478862285614, 0.5833333134651184 ], [ 0.6666666865348816, 0.027187833562493324, 0.5833333134651184 ], [ 0, 0.30614548921585083, 0.75 ], [ 0.30614548921585083, 0, 0.75 ], [ 0.027187833562493324, 0.6666666865348816, 0.9166666865348816 ], [ 0.3605211675167084, 0.027187833562493324, 0.0833333358168602 ], [ 0.639478862285614, 0.9728121757507324, 0.9166666865348816 ], [ 0.3333333432674408, 0.3605211675167084, 0.9166666865348816 ], [ 0.6666666865348816, 0.639478862285614, 0.0833333358168602 ], [ 0.9728121757507324, 0.3333333432674408, 0.0833333358168602 ], [ 0.6938545107841492, 0, 0.25 ], [ 0.027187833562493324, 0.3605211675167084, 0.4166666567325592 ], [ 0.30614548921585083, 0.30614548921585083, 0.25 ], [ 0, 0.6938545107841492, 0.25 ], [ 0.3333333432674408, 0.9728121757507324, 0.4166666567325592 ], [ 0.639478862285614, 0.6666666865348816, 0.4166666567325592 ] ]
{ "a": 4.805027008056641, "b": 4.805027008056641, "c": 13.116252899169922, "alpha": 90, "beta": 90, "gamma": 120 }
167
Al2O3
general_inorganic
false
null
5.8537
0
-3.426551
false
[ "oxide" ]
null
mp-1179845
[ "O", "Pt" ]
[ 78, 78, 78, 78, 78, 78, 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, 8, 8, 8, 8 ]
42
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.4902076721191406, 0.3955323398113251, 0.22479532659053802 ], [ 0.3955323398113251, 0.4902076721191406, 0.2752046585083008 ], [ 0.17645899951457977, 0.9378010034561157, 0.10853800177574158 ], [ 0.2711343467235565, 0.8431256413459778, 0.05812866613268852 ], [ 0.7613419890403748, 0.823540985584259, 0.10853800177574158 ], [ 0.15687432885169983, 0.42800867557525635, 0.05812866613268852 ], [ 0.9053246378898621, 0.5097923278808594, 0.22479532659053802 ], [ 0.5097923278808594, 0.9053246378898621, 0.2752046585083008 ], [ 0.062199000269174576, 0.23865799605846405, 0.10853800177574158 ], [ 0.5719913244247437, 0.7288656830787659, 0.05812866613268852 ], [ 0.6044676899909973, 0.09467533230781555, 0.22479532659053802 ], [ 0.09467533230781555, 0.6044676899909973, 0.2752046585083008 ], [ 0.15687432885169983, 0.7288656830787659, 0.5581286549568176 ], [ 0.062199000269174576, 0.823540985584259, 0.6085379719734192 ], [ 0.8431256413459778, 0.2711343467235565, 0.4418713450431824 ], [ 0.9378010034561157, 0.17645899951457977, 0.3914619982242584 ], [ 0.42800867557525635, 0.15687432885169983, 0.4418713450431824 ], [ 0.823540985584259, 0.7613419890403748, 0.3914619982242584 ], [ 0.5719913244247437, 0.8431256413459778, 0.5581286549568176 ], [ 0.17645899951457977, 0.23865799605846405, 0.6085379719734192 ], [ 0.7288656830787659, 0.5719913244247437, 0.4418713450431824 ], [ 0.23865799605846405, 0.062199000269174576, 0.3914619982242584 ], [ 0.2711343467235565, 0.42800867557525635, 0.5581286549568176 ], [ 0.7613419890403748, 0.9378010034561157, 0.6085379719734192 ], [ 0.823540985584259, 0.062199000269174576, 0.8914620280265808 ], [ 0.7288656830787659, 0.15687432885169983, 0.9418713450431824 ], [ 0.5097923278808594, 0.6044676899909973, 0.7752046585083008 ], [ 0.6044676899909973, 0.5097923278808594, 0.7247953414916992 ], [ 0.09467533230781555, 0.4902076721191406, 0.7752046585083008 ], [ 0.4902076721191406, 0.09467533230781555, 0.7247953414916992 ], [ 0.23865799605846405, 0.17645899951457977, 0.8914620280265808 ], [ 0.8431256413459778, 0.5719913244247437, 0.9418713450431824 ], [ 0.3955323398113251, 0.9053246378898621, 0.7752046585083008 ], [ 0.9053246378898621, 0.3955323398113251, 0.7247953414916992 ], [ 0.9378010034561157, 0.7613419890403748, 0.8914620280265808 ], [ 0.42800867557525635, 0.2711343467235565, 0.9418713450431824 ] ]
{ "a": 7.3609538078308105, "b": 7.3609538078308105, "c": 11.91977310180664, "alpha": 90, "beta": 90, "gamma": 120 }
167
PtO6
hard_negative
false
null
0
0.257123
-0.139993
true
[ "oxide", "metallic" ]
null
mp-1183524
[ "O", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5318086743354797 ], [ 0.3333333432674408, 0.6666666865348816, 0.30152466893196106 ], [ 0.3333333432674408, 0.6666666865348816, 0.031808655709028244 ], [ 0.3333333432674408, 0.6666666865348816, 0.8015246987342834 ], [ 0, 0, 0.8651419878005981 ], [ 1, 0, 0.6348580121994019 ], [ 0, 0, 0.36514198780059814 ], [ 0, 0, 0.13485801219940186 ], [ 0.6666666865348816, 0.3333333432674408, 0.19847531616687775 ], [ 0.6666666865348816, 0.3333333432674408, 0.9681913256645203 ], [ 0.6666666865348816, 0.3333333432674408, 0.6984753012657166 ], [ 0.6666666865348816, 0.3333333432674408, 0.46819135546684265 ], [ 0.25223976373672485, 0, 0.25 ], [ 0, 0.25223976373672485, 0.25 ], [ 0.7477602362632751, 0.7477602362632751, 0.25 ], [ 0.9189064502716064, 0.5855730772018433, 0.0833333358168602 ], [ 0.6666666865348816, 0.08109357208013535, 0.0833333358168602 ], [ 0.41442689299583435, 0.3333333432674408, 0.0833333358168602 ], [ 0.9189064502716064, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.5855730772018433, 0.5833333134651184 ], [ 0.41442689299583435, 0.08109357208013535, 0.5833333134651184 ], [ 0.5855730772018433, 0.9189064502716064, 0.4166666567325592 ], [ 0.3333333432674408, 0.41442689299583435, 0.4166666567325592 ], [ 0.08109357208013535, 0.6666666865348816, 0.4166666567325592 ], [ 0.5855730772018433, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.9189064502716064, 0.9166666865348816 ], [ 0.08109357208013535, 0.41442689299583435, 0.9166666865348816 ], [ 0.25223976373672485, 0.25223976373672485, 0.75 ], [ 0, 0.7477602362632751, 0.75 ], [ 0.7477602362632751, 0, 0.75 ] ]
{ "a": 6.33636999130249, "b": 6.33636999130249, "c": 13.852782249450684, "alpha": 90, "beta": 90, "gamma": 120 }
167
Bi2O3
general_inorganic
false
null
2.0782
0.033927
-1.607801
false
[ "oxide" ]
null
mp-1183728
[ "S", "Co" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.18272507190704346 ], [ 0.3333333432674408, 0.6666666865348816, 0.31727492809295654 ], [ 0.3333333432674408, 0.6666666865348816, 0.016058405861258507 ], [ 0, 0, 0.15060825645923615 ], [ 0.3333333432674408, 0.6666666865348816, 0.5160583853721619 ], [ 0, 0, 0.650608241558075 ], [ 0, 0, 0.34939172863960266 ], [ 0.6666666865348816, 0.3333333432674408, 0.48394158482551575 ], [ 0, 0, 0.849391758441925 ], [ 0.6666666865348816, 0.3333333432674408, 0.9839416146278381 ], [ 0.6666666865348816, 0.3333333432674408, 0.6827250719070435 ], [ 0.3333333432674408, 0.6666666865348816, 0.8172749280929565 ], [ 0.69711834192276, 0.69711834192276, 0.25 ], [ 0, 0.30288165807724, 0.25 ], [ 0.30288165807724, 0, 0.25 ], [ 0.3637849986553192, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.03045167401432991, 0.0833333358168602 ], [ 0.9695483446121216, 0.6362149715423584, 0.0833333358168602 ], [ 0.3637849986553192, 0.03045167401432991, 0.5833333134651184 ], [ 0.6666666865348816, 0.6362149715423584, 0.5833333134651184 ], [ 0.9695483446121216, 0.3333333432674408, 0.5833333134651184 ], [ 0.03045167401432991, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3637849986553192, 0.4166666567325592 ], [ 0.6362149715423584, 0.9695483446121216, 0.4166666567325592 ], [ 0.03045167401432991, 0.3637849986553192, 0.9166666865348816 ], [ 0.3333333432674408, 0.9695483446121216, 0.9166666865348816 ], [ 0.6362149715423584, 0.6666666865348816, 0.9166666865348816 ], [ 0.69711834192276, 0, 0.75 ], [ 0, 0.69711834192276, 0.75 ], [ 0.30288165807724, 0.30288165807724, 0.75 ] ]
{ "a": 5.666703701019287, "b": 5.666703701019287, "c": 15.02895450592041, "alpha": 90, "beta": 90, "gamma": 120 }
167
Co2S3
hard_negative
false
null
0
0.014933
-0.480043
true
[ "sulfide", "metallic" ]
null
mp-1186221
[ "O", "Np" ]
[ 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 93, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.3041316568851471 ], [ 0.6666666865348816, 0.3333333432674408, 0.1958683282136917 ], [ 0, 0, 0.1374650001525879 ], [ 0.3333333432674408, 0.6666666865348816, 0.02920166589319706 ], [ 0, 0, 0.6374650001525879 ], [ 0.3333333432674408, 0.6666666865348816, 0.5292016863822937 ], [ 0.6666666865348816, 0.3333333432674408, 0.4707983434200287 ], [ 0, 0, 0.3625349998474121 ], [ 0.6666666865348816, 0.3333333432674408, 0.9707983136177063 ], [ 0, 0, 0.8625349998474121 ], [ 0.3333333432674408, 0.6666666865348816, 0.8041316866874695 ], [ 0.6666666865348816, 0.3333333432674408, 0.6958683133125305 ], [ 0.7183079719543457, 0.7183079719543457, 0.25 ], [ 0, 0.2816919982433319, 0.25 ], [ 0.2816919982433319, 0, 0.25 ], [ 0.3849746584892273, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.05164133384823799, 0.0833333358168602 ], [ 0.9483586549758911, 0.6150253415107727, 0.0833333358168602 ], [ 0.3849746584892273, 0.05164133384823799, 0.5833333134651184 ], [ 0.6666666865348816, 0.6150253415107727, 0.5833333134651184 ], [ 0.9483586549758911, 0.3333333432674408, 0.5833333134651184 ], [ 0.05164133384823799, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3849746584892273, 0.4166666567325592 ], [ 0.6150253415107727, 0.9483586549758911, 0.4166666567325592 ], [ 0.05164133384823799, 0.3849746584892273, 0.9166666865348816 ], [ 0.3333333432674408, 0.9483586549758911, 0.9166666865348816 ], [ 0.6150253415107727, 0.6666666865348816, 0.9166666865348816 ], [ 0.7183079719543457, 0, 0.75 ], [ 0, 0.7183079719543457, 0.75 ], [ 0.2816919982433319, 0.2816919982433319, 0.75 ] ]
{ "a": 5.98797082901001, "b": 5.98797082901001, "c": 15.074567794799805, "alpha": 90, "beta": 90, "gamma": 120 }
167
Np2O3
hard_negative
false
null
0
0.119121
-3.121963
true
[ "oxide", "metallic" ]
null
mp-1187591
[ "N", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
30
2
[ [ 0.6666666865348816, 0.6567631363868713, 0.0833333358168602 ], [ 0.9900965094566345, 0.3333333432674408, 0.0833333358168602 ], [ 0.3432368338108063, 0.009903503581881523, 0.0833333358168602 ], [ 0.32342982292175293, 0.32342982292175293, 0.25 ], [ 0.6765701770782471, 0, 0.25 ], [ 0, 0.6765701770782471, 0.25 ], [ 0.3333333432674408, 0.9900965094566345, 0.4166666567325592 ], [ 0.6567631363868713, 0.6666666865348816, 0.4166666567325592 ], [ 0.009903503581881523, 0.3432368338108063, 0.4166666567325592 ], [ 0.9900965094566345, 0.6567631363868713, 0.5833333134651184 ], [ 0.3432368338108063, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.009903503581881523, 0.5833333134651184 ], [ 0, 0.32342982292175293, 0.75 ], [ 0.32342982292175293, 0, 0.75 ], [ 0.6765701770782471, 0.6765701770782471, 0.75 ], [ 0.6567631363868713, 0.9900965094566345, 0.9166666865348816 ], [ 0.009903503581881523, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.3432368338108063, 0.9166666865348816 ], [ 0, 0, 0.15943816304206848 ], [ 0.3333333432674408, 0.6666666865348816, 0.0072284964844584465 ], [ 0.3333333432674408, 0.6666666865348816, 0.3261048495769501 ], [ 0.6666666865348816, 0.3333333432674408, 0.17389516532421112 ], [ 0.6666666865348816, 0.3333333432674408, 0.4927715063095093 ], [ 0, 0, 0.3405618369579315 ], [ 0, 0, 0.6594381928443909 ], [ 0.3333333432674408, 0.6666666865348816, 0.5072284936904907 ], [ 0.3333333432674408, 0.6666666865348816, 0.8261048197746277 ], [ 0.6666666865348816, 0.3333333432674408, 0.6738951802253723 ], [ 0.6666666865348816, 0.3333333432674408, 0.9927715063095093 ], [ 0, 0, 0.8405618071556091 ] ]
{ "a": 5.18186092376709, "b": 5.18186092376709, "c": 14.431045532226562, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ti3N2
hard_negative
false
null
0
0.031247
-1.618391
true
[ "metallic" ]
null
mp-1190320
[ "Al", "Ge" ]
[ 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, 13, 13, 13, 13, 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 ]
66
2
[ [ 0.5039732456207275, 0.4093153774738312, 0.4245038628578186 ], [ 0.5906846523284912, 0.09465787559747696, 0.4245038628578186 ], [ 0.9053421020507812, 0.49602675437927246, 0.4245038628578186 ], [ 0.837306559085846, 0.7613245248794556, 0.5911705493927002 ], [ 0.23867546021938324, 0.07598202675580978, 0.5911705493927002 ], [ 0.9240179657936096, 0.16269342601299286, 0.5911705493927002 ], [ 0.49602675437927246, 0.5906846523284912, 0.5754961371421814 ], [ 0.4093153774738312, 0.9053421020507812, 0.5754961371421814 ], [ 0.09465787559747696, 0.5039732456207275, 0.5754961371421814 ], [ 0.16269342601299286, 0.23867546021938324, 0.4088294804096222 ], [ 0.7613245248794556, 0.9240179657936096, 0.4088294804096222 ], [ 0.07598202675580978, 0.837306559085846, 0.4088294804096222 ], [ 0.17063990235328674, 0.742648720741272, 0.757837176322937 ], [ 0.2573513090610504, 0.42799121141433716, 0.757837176322937 ], [ 0.5720087885856628, 0.8293600678443909, 0.757837176322937 ], [ 0.5039732456207275, 0.09465787559747696, 0.9245038628578186 ], [ 0.9053421020507812, 0.4093153774738312, 0.9245038628578186 ], [ 0.5906846523284912, 0.49602675437927246, 0.9245038628578186 ], [ 0.16269342601299286, 0.9240179657936096, 0.9088294506072998 ], [ 0.07598202675580978, 0.23867546021938324, 0.9088294506072998 ], [ 0.7613245248794556, 0.837306559085846, 0.9088294506072998 ], [ 0.8293600678443909, 0.5720087885856628, 0.742162823677063 ], [ 0.42799121141433716, 0.2573513090610504, 0.742162823677063 ], [ 0.742648720741272, 0.17063990235328674, 0.742162823677063 ], [ 0.837306559085846, 0.07598202675580978, 0.09117051959037781 ], [ 0.9240179657936096, 0.7613245248794556, 0.09117051959037781 ], [ 0.23867546021938324, 0.16269342601299286, 0.09117051959037781 ], [ 0.17063990235328674, 0.42799121141433716, 0.257837176322937 ], [ 0.5720087885856628, 0.742648720741272, 0.257837176322937 ], [ 0.2573513090610504, 0.8293600678443909, 0.257837176322937 ], [ 0.8293600678443909, 0.2573513090610504, 0.2421628087759018 ], [ 0.742648720741272, 0.5720087885856628, 0.2421628087759018 ], [ 0.42799121141433716, 0.17063990235328674, 0.2421628087759018 ], [ 0.49602675437927246, 0.9053421020507812, 0.075496144592762 ], [ 0.09465787559747696, 0.5906846523284912, 0.075496144592762 ], [ 0.4093153774738312, 0.5039732456207275, 0.075496144592762 ], [ 0.016608117148280144, 0.6832748055458069, 0.5833333134651184 ], [ 0.3167252242565155, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.9833918809890747, 0.5833333134651184 ], [ 0.6832748055458069, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.016608117148280144, 0.4166666567325592 ], [ 0.9833918809890747, 0.3167252242565155, 0.4166666567325592 ], [ 0, 0, 0.35629191994667053 ], [ 0, 0, 0.8562919497489929 ], [ 0, 0, 0.6437080502510071 ], [ 0, 0, 0.14370806515216827 ], [ 0.6832748055458069, 0.016608117148280144, 0.9166666865348816 ], [ 0.9833918809890747, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.3167252242565155, 0.9166666865348816 ], [ 0.3499414622783661, 0, 0.75 ], [ 0, 0.3499414622783661, 0.75 ], [ 0.6500585675239563, 0.6500585675239563, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.6896252632141113 ], [ 0.6666666865348816, 0.3333333432674408, 0.18962526321411133 ], [ 0.6666666865348816, 0.3333333432674408, 0.9770414233207703 ], [ 0.6666666865348816, 0.3333333432674408, 0.4770413935184479 ], [ 0.3499414622783661, 0.3499414622783661, 0.25 ], [ 0.6500585675239563, 0, 0.25 ], [ 0, 0.6500585675239563, 0.25 ], [ 0.016608117148280144, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.6832748055458069, 0.0833333358168602 ], [ 0.3167252242565155, 0.9833918809890747, 0.0833333358168602 ], [ 0.3333333432674408, 0.6666666865348816, 0.022958597168326378 ], [ 0.3333333432674408, 0.6666666865348816, 0.5229585766792297 ], [ 0.3333333432674408, 0.6666666865348816, 0.31037473678588867 ], [ 0.3333333432674408, 0.6666666865348816, 0.8103747367858887 ] ]
{ "a": 11.45326042175293, "b": 11.45326042175293, "c": 11.6555757522583, "alpha": 90, "beta": 90, "gamma": 120 }
167
Al6Ge5
general_inorganic
false
null
0.4901
0.043884
0.043884
false
null
null
mp-1190699
[ "C", "O" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
72
2
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{ "a": 9.783496856689453, "b": 9.783496856689453, "c": 12.155481338500977, "alpha": 90, "beta": 90, "gamma": 120 }
167
CO2
general_inorganic
false
null
6.4967
0.007384
-1.761339
false
[ "oxide" ]
null
mp-1191566
[ "Zn", "Sb" ]
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66
2
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{ "a": 12.180045127868652, "b": 12.180045127868652, "c": 12.23709487915039, "alpha": 90, "beta": 90, "gamma": 120 }
167
Zn6Sb5
hard_negative
false
null
0
0.029771
-0.026091
true
[ "metallic" ]
null
mp-1200207
[ "Ga", "Cs" ]
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114
2
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{ "a": 9.993311882019043, "b": 9.993311882019043, "c": 50.99421691894531, "alpha": 90, "beta": 90, "gamma": 120 }
167
Cs8Ga11
hard_negative
false
null
0
0
-0.212846
true
[ "metallic" ]
null
mp-1243
[ "O", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.18891891837120056 ], [ 0.3333333432674408, 0.6666666865348816, 0.31108108162879944 ], [ 0, 0, 0.14441442489624023 ], [ 0.3333333432674408, 0.6666666865348816, 0.022252246737480164 ], [ 0.3333333432674408, 0.6666666865348816, 0.5222522616386414 ], [ 0, 0, 0.6444144248962402 ], [ 0.6666666865348816, 0.3333333432674408, 0.47774776816368103 ], [ 0, 0, 0.35558557510375977 ], [ 0, 0, 0.8555855751037598 ], [ 0.6666666865348816, 0.3333333432674408, 0.9777477383613586 ], [ 0.3333333432674408, 0.6666666865348816, 0.8110811114311218 ], [ 0.6666666865348816, 0.3333333432674408, 0.6889188885688782 ], [ 0.6666666865348816, 0.030166152864694595, 0.0833333358168602 ], [ 0.3634994924068451, 0.3333333432674408, 0.0833333358168602 ], [ 0.9698338508605957, 0.6365005373954773, 0.0833333358168602 ], [ 0, 0.3031671941280365, 0.25 ], [ 0.6968328356742859, 0.6968328356742859, 0.25 ], [ 0.3031671941280365, 0, 0.25 ], [ 0.3333333432674408, 0.3634994924068451, 0.4166666567325592 ], [ 0.030166152864694595, 0.6666666865348816, 0.4166666567325592 ], [ 0.6365005373954773, 0.9698338508605957, 0.4166666567325592 ], [ 0.6666666865348816, 0.6365005373954773, 0.5833333134651184 ], [ 0.3634994924068451, 0.030166152864694595, 0.5833333134651184 ], [ 0.9698338508605957, 0.3333333432674408, 0.5833333134651184 ], [ 0, 0.6968328356742859, 0.75 ], [ 0.6968328356742859, 0, 0.75 ], [ 0.3031671941280365, 0.3031671941280365, 0.75 ], [ 0.3333333432674408, 0.9698338508605957, 0.9166666865348816 ], [ 0.030166152864694595, 0.3634994924068451, 0.9166666865348816 ], [ 0.6365005373954773, 0.6666666865348816, 0.9166666865348816 ] ]
{ "a": 4.997398376464844, "b": 4.997398376464844, "c": 13.45064926147461, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ga2O3
general_inorganic
false
null
2.4025
0.011432
-2.257565
false
[ "oxide" ]
null
mp-1253219
[ "O", "Al" ]
[ 13, 13, 13, 13, 13, 13, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 1, 0, 0 ], [ 0, 1, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.17967766523361206, 0.9166666865348816 ], [ 0.8463443517684937, 0.6666666865348816, 0.9166666865348816 ], [ 0.8203223347663879, 0.15365566313266754, 0.9166666865348816 ], [ 0, 0.48698899149894714, 0.75 ], [ 0.5130109786987305, 0.5130109786987305, 0.75 ], [ 0.48698899149894714, 0, 0.75 ], [ 0, 0.5130109786987305, 0.25 ], [ 0.5130109786987305, 0, 0.25 ], [ 0.48698899149894714, 0.48698899149894714, 0.25 ], [ 0.6666666865348816, 0.8203223347663879, 0.0833333358168602 ], [ 0.17967766523361206, 0.8463443517684937, 0.0833333358168602 ], [ 0.15365566313266754, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.8463443517684937, 0.5833333134651184 ], [ 0.17967766523361206, 0.3333333432674408, 0.5833333134651184 ], [ 0.15365566313266754, 0.8203223347663879, 0.5833333134651184 ], [ 0.3333333432674408, 0.15365566313266754, 0.4166666567325592 ], [ 0.8463443517684937, 0.17967766523361206, 0.4166666567325592 ], [ 0.8203223347663879, 0.6666666865348816, 0.4166666567325592 ] ]
{ "a": 5.112336158752441, "b": 5.112336158752441, "c": 13.49041748046875, "alpha": 90, "beta": 90, "gamma": 120 }
167
AlO3
hard_negative
false
null
0
0.55386
-1.587735
true
[ "oxide", "metallic" ]
null
mp-13679
[ "F", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 5.551115123125783e-17, 0 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.014238306321203709, 0.6809049844741821, 0.0833333358168602 ], [ 0.31909501552581787, 0.3333333432674408, 0.0833333358168602 ], [ 0, 0.34757164120674133, 0.25 ], [ 0.34757164120674133, 0, 0.25 ], [ 0.652428388595581, 0.652428388595581, 0.25 ], [ 0.6666666865348816, 0.9857617020606995, 0.0833333358168602 ], [ 0.6809049844741821, 0.014238306321203709, 0.4166666567325592 ], [ 0.9857617020606995, 0.6666666865348816, 0.4166666567325592 ], [ 0.6666666865348816, 0.6809049844741821, 0.5833333134651184 ], [ 0.014238306321203709, 0.3333333432674408, 0.5833333134651184 ], [ 0.31909501552581787, 0.9857617020606995, 0.5833333134651184 ], [ 0.3333333432674408, 0.31909501552581787, 0.4166666567325592 ], [ 0.34757164120674133, 0.34757164120674133, 0.75 ], [ 0.652428388595581, 0, 0.75 ], [ 0.3333333432674408, 0.014238306321203709, 0.9166666865348816 ], [ 0.6809049844741821, 0.6666666865348816, 0.9166666865348816 ], [ 0.9857617020606995, 0.31909501552581787, 0.9166666865348816 ], [ 0, 0.652428388595581, 0.75 ] ]
{ "a": 5.0125412940979, "b": 5.0125412940979, "c": 14.11801528930664, "alpha": 90, "beta": 90, "gamma": 120 }
167
PdF3
hard_negative
false
null
0
0.014704
-1.437372
true
[ "halide", "metallic" ]
null
mp-14024
[ "O", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.34151431918144226, 0, 0.25 ], [ 0, 0.34151431918144226, 0.25 ], [ 0.6584856510162354, 0.6584856510162354, 0.25 ], [ 0.32515233755111694, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.9918190240859985, 0.0833333358168602 ], [ 0.008180996403098106, 0.6748476624488831, 0.0833333358168602 ], [ 0.008180996403098106, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.6748476624488831, 0.5833333134651184 ], [ 0.32515233755111694, 0.9918190240859985, 0.5833333134651184 ], [ 0.9918190240859985, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.32515233755111694, 0.4166666567325592 ], [ 0.6748476624488831, 0.008180996403098106, 0.4166666567325592 ], [ 0.6748476624488831, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.008180996403098106, 0.9166666865348816 ], [ 0.9918190240859985, 0.32515233755111694, 0.9166666865348816 ], [ 0.6584856510162354, 0, 0.75 ], [ 0, 0.6584856510162354, 0.75 ], [ 0.34151431918144226, 0.34151431918144226, 0.75 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 5.654630184173584, "b": 5.654630184173584, "c": 15.582365036010742, "alpha": 90, "beta": 90, "gamma": 120 }
167
Zr3O
hard_negative
false
null
0
0
-1.546159
true
[ "oxide", "metallic" ]
null
mp-14513
[ "P", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
132
2
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{ "a": 6.576651096343994, "b": 6.576651096343994, "c": 37.9191780090332, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ni8P3
hard_negative
false
null
0.032
0.002315
-0.446172
false
null
null
mp-14787
[ "S", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
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{ "a": 6.766712665557861, "b": 6.766712665557861, "c": 18.25581169128418, "alpha": 90, "beta": 90, "gamma": 120 }
167
Tm2S3
general_inorganic
false
null
2.5249
0.013244
-2.367813
false
[ "sulfide" ]
null
mp-16480
[ "Al", "Au" ]
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132
2
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{ "a": 7.843606472015381, "b": 7.843606472015381, "c": 42.89414978027344, "alpha": 90, "beta": 90, "gamma": 120 }
167
Al3Au8
hard_negative
false
null
0
0.001997
-0.281785
true
[ "metallic" ]
null
mp-16860
[ "Mg", "Ir" ]
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96
2
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{ "a": 15.974591255187988, "b": 15.974591255187988, "c": 8.407526969909668, "alpha": 90, "beta": 90, "gamma": 120 }
167
Mg13Ir3
hard_negative
false
null
0
0.0154
-0.231604
true
[ "metallic" ]
null
mp-18937
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0, 0, 0.15540580451488495 ], [ 0.3333333432674408, 0.6666666865348816, 0.011260861530900002 ], [ 0.6666666865348816, 0.3333333432674408, 0.17792752385139465 ], [ 0.3333333432674408, 0.6666666865348816, 0.32207247614860535 ], [ 0.6666666865348816, 0.3333333432674408, 0.48873913288116455 ], [ 0, 0, 0.34459418058395386 ], [ 0.3333333432674408, 0.6666666865348816, 0.5112608671188354 ], [ 0, 0, 0.6554058194160461 ], [ 0.3333333432674408, 0.6666666865348816, 0.822072446346283 ], [ 0.6666666865348816, 0.3333333432674408, 0.677927553653717 ], [ 0, 0, 0.8445941805839539 ], [ 0.6666666865348816, 0.3333333432674408, 0.9887391328811646 ], [ 0, 0.686881422996521, 0.25 ], [ 0.6666666865348816, 0.6464518904685974, 0.0833333358168602 ], [ 0.9797852039337158, 0.3333333432674408, 0.0833333358168602 ], [ 0.686881422996521, 0, 0.25 ], [ 0.3131185472011566, 0.3131185472011566, 0.25 ], [ 0.3535481095314026, 0.020214777439832687, 0.0833333358168602 ], [ 0.6666666865348816, 0.020214777439832687, 0.5833333134651184 ], [ 0.3333333432674408, 0.9797852039337158, 0.4166666567325592 ], [ 0.6464518904685974, 0.6666666865348816, 0.4166666567325592 ], [ 0.3535481095314026, 0.3333333432674408, 0.5833333134651184 ], [ 0.9797852039337158, 0.6464518904685974, 0.5833333134651184 ], [ 0.020214777439832687, 0.3535481095314026, 0.4166666567325592 ], [ 0.3333333432674408, 0.3535481095314026, 0.9166666865348816 ], [ 0, 0.3131185472011566, 0.75 ], [ 0.3131185472011566, 0, 0.75 ], [ 0.020214777439832687, 0.6666666865348816, 0.9166666865348816 ], [ 0.6464518904685974, 0.9797852039337158, 0.9166666865348816 ], [ 0.686881422996521, 0.686881422996521, 0.75 ] ]
{ "a": 4.973464488983154, "b": 4.973464488983154, "c": 14.003579139709473, "alpha": 90, "beta": 90, "gamma": 120 }
167
V2O3
hard_negative
false
null
0
0.008657
-2.525891
true
[ "oxide", "metallic" ]
null
mp-19399
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.01652308739721775 ], [ 0, 0, 0.1501435786485672 ], [ 0.6666666865348816, 0.3333333432674408, 0.9834769368171692 ], [ 0, 0, 0.849856436252594 ], [ 0, 0, 0.3498564064502716 ], [ 0.6666666865348816, 0.3333333432674408, 0.4834769070148468 ], [ 0.3333333432674408, 0.6666666865348816, 0.3168102502822876 ], [ 0.6666666865348816, 0.3333333432674408, 0.1831897497177124 ], [ 0.6666666865348816, 0.3333333432674408, 0.6831897497177124 ], [ 0.3333333432674408, 0.6666666865348816, 0.8168102502822876 ], [ 0, 0, 0.650143563747406 ], [ 0.3333333432674408, 0.6666666865348816, 0.5165230631828308 ], [ 0.6350252032279968, 0.9683585166931152, 0.9166666865348816 ], [ 0.3333333432674408, 0.3649747967720032, 0.9166666865348816 ], [ 0.031641457229852676, 0.6666666865348816, 0.9166666865348816 ], [ 0.3649747967720032, 0.031641457229852676, 0.0833333358168602 ], [ 0.9683585166931152, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.6350252032279968, 0.0833333358168602 ], [ 0.3016918897628784, 0.3016918897628784, 0.25 ], [ 1, 0.6983081102371216, 0.25 ], [ 0.6983081102371216, 0, 0.25 ], [ 0.031641457229852676, 0.3649747967720032, 0.4166666567325592 ], [ 0.6350252032279968, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.9683585166931152, 0.4166666567325592 ], [ 0.9683585166931152, 0.6350252032279968, 0.5833333134651184 ], [ 0.6666666865348816, 0.031641457229852676, 0.5833333134651184 ], [ 0.3649747967720032, 0.3333333432674408, 0.5833333134651184 ], [ 0.6983081102371216, 0.6983081102371216, 0.75 ], [ 0.3016918897628784, 1, 0.75 ], [ 0, 0.3016918897628784, 0.75 ] ]
{ "a": 5.003740310668945, "b": 5.003740310668945, "c": 13.513778686523438, "alpha": 90, "beta": 90, "gamma": 120 }
167
Cr2O3
hard_negative
false
null
0
0
-2.366588
true
[ "oxide", "metallic" ]
null
mp-19770
[ "O", "Fe" ]
[ 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 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5214895009994507 ], [ 0, 0, 0.6451771855354309 ], [ 0.3333333432674408, 0.6666666865348816, 0.8118438124656677 ], [ 0.6666666865348816, 0.3333333432674408, 0.6881561875343323 ], [ 0, 0, 0.8548228144645691 ], [ 0.6666666865348816, 0.3333333432674408, 0.9785104990005493 ], [ 0, 0, 0.14517717063426971 ], [ 0.3333333432674408, 0.6666666865348816, 0.021489497274160385 ], [ 0.6666666865348816, 0.3333333432674408, 0.1881561577320099 ], [ 0.3333333432674408, 0.6666666865348816, 0.3118438422679901 ], [ 0.6666666865348816, 0.3333333432674408, 0.4785104990005493 ], [ 0, 0, 0.3548228442668915 ], [ 0.6945990920066833, 0.6945990920066833, 0.75 ], [ 0.30540090799331665, 0, 0.75 ], [ 0.6666666865348816, 0.02793242782354355, 0.5833333134651184 ], [ 0.36126574873924255, 0.3333333432674408, 0.5833333134651184 ], [ 0.9720675945281982, 0.6387342214584351, 0.5833333134651184 ], [ 0, 0.30540090799331665, 0.75 ], [ 0.36126574873924255, 0.02793242782354355, 0.0833333358168602 ], [ 0.9720675945281982, 0.3333333432674408, 0.0833333358168602 ], [ 0.3333333432674408, 0.36126574873924255, 0.9166666865348816 ], [ 0.02793242782354355, 0.6666666865348816, 0.9166666865348816 ], [ 0.6387342214584351, 0.9720675945281982, 0.9166666865348816 ], [ 0.6666666865348816, 0.6387342214584351, 0.0833333358168602 ], [ 0.02793242782354355, 0.36126574873924255, 0.4166666567325592 ], [ 0.6387342214584351, 0.6666666865348816, 0.4166666567325592 ], [ 0, 0.6945990920066833, 0.25 ], [ 0.6945990920066833, 0, 0.25 ], [ 0.30540090799331665, 0.30540090799331665, 0.25 ], [ 0.3333333432674408, 0.9720675945281982, 0.4166666567325592 ] ]
{ "a": 5.091902256011963, "b": 5.091902256011963, "c": 13.774297714233398, "alpha": 90, "beta": 90, "gamma": 120 }
167
Fe2O3
hard_negative
false
null
0
0
-1.707091
true
[ "oxide", "metallic" ]
null
mp-2024705
[ "O", "Re" ]
[ 75, 75, 75, 75, 75, 75, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.17944273352622986, 0.4166666567325592 ], [ 0.5127760767936707, 0.5127760767936707, 0.25 ], [ 0.48722392320632935, 0, 0.25 ], [ 0.8461093902587891, 0.6666666865348816, 0.4166666567325592 ], [ 0.8205572366714478, 0.15389059484004974, 0.4166666567325592 ], [ 0, 0.48722392320632935, 0.25 ], [ 0, 0.5127760767936707, 0.75 ], [ 0.17944273352622986, 0.8461093902587891, 0.5833333134651184 ], [ 0.15389059484004974, 0.3333333432674408, 0.5833333134651184 ], [ 0.5127760767936707, 0, 0.75 ], [ 0.48722392320632935, 0.48722392320632935, 0.75 ], [ 0.6666666865348816, 0.8205572366714478, 0.5833333134651184 ], [ 0.6666666865348816, 0.8461093902587891, 0.0833333358168602 ], [ 0.8461093902587891, 0.17944273352622986, 0.9166666865348816 ], [ 0.8205572366714478, 0.6666666865348816, 0.9166666865348816 ], [ 0.17944273352622986, 0.3333333432674408, 0.0833333358168602 ], [ 0.15389059484004974, 0.8205572366714478, 0.0833333358168602 ], [ 0.3333333432674408, 0.15389059484004974, 0.9166666865348816 ] ]
{ "a": 5.322509765625, "b": 5.322509765625, "c": 13.044455528259277, "alpha": 90, "beta": 90, "gamma": 120 }
167
ReO3
hard_negative
false
null
0
0.008329
-1.667797
true
[ "oxide", "metallic" ]
null
mp-2068
[ "F", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 1, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6683903932571411, 0.6683903932571411, 0.25 ], [ 0, 0.3316095769405365, 0.25 ], [ 0.0017237432766705751, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3350570797920227, 0.4166666567325592 ], [ 0.6649429202079773, 0.9982762336730957, 0.4166666567325592 ], [ 0.3316095769405365, 0, 0.25 ], [ 0.3350570797920227, 0.0017237432766705751, 0.5833333134651184 ], [ 0.6666666865348816, 0.6649429202079773, 0.5833333134651184 ], [ 0.6683903932571411, 0, 0.75 ], [ 0, 0.6683903932571411, 0.75 ], [ 0.3316095769405365, 0.3316095769405365, 0.75 ], [ 0.9982762336730957, 0.3333333432674408, 0.5833333134651184 ], [ 0.0017237432766705751, 0.3350570797920227, 0.9166666865348816 ], [ 0.3333333432674408, 0.9982762336730957, 0.9166666865348816 ], [ 0.3350570797920227, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.0017237432766705751, 0.0833333358168602 ], [ 0.9982762336730957, 0.6649429202079773, 0.0833333358168602 ], [ 0.6649429202079773, 0.6666666865348816, 0.9166666865348816 ] ]
{ "a": 4.87616491317749, "b": 4.87616491317749, "c": 13.58457088470459, "alpha": 90, "beta": 90, "gamma": 120 }
167
RhF3
general_inorganic
false
null
0.8626
0
-1.774629
false
[ "halide" ]
null
mp-22323
[ "O", "In" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.3095506727695465 ], [ 0.6666666865348816, 0.3333333432674408, 0.1904493272304535 ], [ 0.3333333432674408, 0.6666666865348816, 0.02378266677260399 ], [ 0, 0, 0.1428840011358261 ], [ 0, 0, 0.6428840160369873 ], [ 0.3333333432674408, 0.6666666865348816, 0.5237826704978943 ], [ 0, 0, 0.3571160137653351 ], [ 0.6666666865348816, 0.3333333432674408, 0.4762173295021057 ], [ 0.6666666865348816, 0.3333333432674408, 0.9762173295021057 ], [ 0, 0, 0.8571159839630127 ], [ 0.6666666865348816, 0.3333333432674408, 0.6904493570327759 ], [ 0.3333333432674408, 0.6666666865348816, 0.8095506429672241 ], [ 0.9631619453430176, 0.6298286318778992, 0.0833333358168602 ], [ 0.6666666865348816, 0.03683803230524063, 0.0833333358168602 ], [ 0.37017136812210083, 0.3333333432674408, 0.0833333358168602 ], [ 0.7035046815872192, 0.7035046815872192, 0.25 ], [ 0.2964952886104584, 0, 0.25 ], [ 0, 0.2964952886104584, 0.25 ], [ 0.6298286318778992, 0.9631619453430176, 0.4166666567325592 ], [ 0.3333333432674408, 0.37017136812210083, 0.4166666567325592 ], [ 0.03683803230524063, 0.6666666865348816, 0.4166666567325592 ], [ 0.37017136812210083, 0.03683803230524063, 0.5833333134651184 ], [ 0.9631619453430176, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.6298286318778992, 0.5833333134651184 ], [ 0.2964952886104584, 0.2964952886104584, 0.75 ], [ 0, 0.7035046815872192, 0.75 ], [ 0.7035046815872192, 0, 0.75 ], [ 0.03683803230524063, 0.37017136812210083, 0.9166666865348816 ], [ 0.6298286318778992, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.9631619453430176, 0.9166666865348816 ] ]
{ "a": 5.516208648681641, "b": 5.516208648681641, "c": 14.591060638427734, "alpha": 90, "beta": 90, "gamma": 120 }
167
In2O3
general_inorganic
false
null
0.9586
0.020705
-1.973363
false
[ "oxide" ]
null
mp-22375
[ "S", "In" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.18805524706840515 ], [ 0.3333333432674408, 0.6666666865348816, 0.31194475293159485 ], [ 0, 0, 0.14527809619903564 ], [ 0.3333333432674408, 0.6666666865348816, 0.021388577297329903 ], [ 0.3333333432674408, 0.6666666865348816, 0.521388590335846 ], [ 0, 0, 0.6452780961990356 ], [ 0.6666666865348816, 0.3333333432674408, 0.47861140966415405 ], [ 0, 0, 0.35472190380096436 ], [ 0, 0, 0.8547219038009644 ], [ 0.6666666865348816, 0.3333333432674408, 0.978611409664154 ], [ 0.3333333432674408, 0.6666666865348816, 0.8119447827339172 ], [ 0.6666666865348816, 0.3333333432674408, 0.6880552172660828 ], [ 0.9658104181289673, 0.6324770450592041, 0.0833333358168602 ], [ 0.6666666865348816, 0.034189604222774506, 0.0833333358168602 ], [ 0.3675229251384735, 0.3333333432674408, 0.0833333358168602 ], [ 0.7008562684059143, 0.7008562684059143, 0.25 ], [ 0.2991437315940857, 0, 0.25 ], [ 0, 0.2991437315940857, 0.25 ], [ 0.6324770450592041, 0.9658104181289673, 0.4166666567325592 ], [ 0.3333333432674408, 0.3675229251384735, 0.4166666567325592 ], [ 0.034189604222774506, 0.6666666865348816, 0.4166666567325592 ], [ 0.3675229251384735, 0.034189604222774506, 0.5833333134651184 ], [ 0.9658104181289673, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.6324770450592041, 0.5833333134651184 ], [ 0.2991437315940857, 0.2991437315940857, 0.75 ], [ 0, 0.7008562684059143, 0.75 ], [ 0.7008562684059143, 0, 0.75 ], [ 0.034189604222774506, 0.3675229251384735, 0.9166666865348816 ], [ 0.6324770450592041, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.9658104181289673, 0.9166666865348816 ] ]
{ "a": 6.603089332580566, "b": 6.603089332580566, "c": 17.72921371459961, "alpha": 90, "beta": 90, "gamma": 120 }
167
In2S3
general_inorganic
false
null
0.2802
0.021857
-0.721695
false
[ "sulfide" ]
null
mp-22398
[ "F", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 1, 0 ], [ 0.3777253031730652, 0.3777253031730652, 0.25 ], [ 0.6666666865348816, 0.7110586166381836, 0.0833333358168602 ], [ 0.6222746968269348, 0, 0.25 ], [ 0.2889413833618164, 0.9556080102920532, 0.0833333358168602 ], [ 0, 0.6222746968269348, 0.25 ], [ 0.04439195990562439, 0.3333333432674408, 0.0833333358168602 ], [ 0.04439195990562439, 0.7110586166381836, 0.5833333134651184 ], [ 0.3333333432674408, 0.04439195990562439, 0.4166666567325592 ], [ 0.2889413833618164, 0.3333333432674408, 0.5833333134651184 ], [ 0.9556080102920532, 0.2889413833618164, 0.4166666567325592 ], [ 0.6666666865348816, 0.9556080102920532, 0.5833333134651184 ], [ 0.7110586166381836, 0.6666666865348816, 0.4166666567325592 ], [ 0.7110586166381836, 0.04439195990562439, 0.9166666865348816 ], [ 0, 0.3777253031730652, 0.75 ], [ 0.9556080102920532, 0.6666666865348816, 0.9166666865348816 ], [ 0.6222746968269348, 0.6222746968269348, 0.75 ], [ 0.3333333432674408, 0.2889413833618164, 0.9166666865348816 ], [ 0.3777253031730652, 0, 0.75 ] ]
{ "a": 5.029042720794678, "b": 5.029042720794678, "c": 13.45812702178955, "alpha": 90, "beta": 90, "gamma": 120 }
167
FeF3
general_inorganic
false
null
3.1061
0
-2.648772
false
[ "halide" ]
null
mp-23933
[ "H", "Al" ]
[ 13, 13, 13, 13, 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 1, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6326197981834412, 0.6326197981834412, 0.25 ], [ 0, 0.3673802316188812, 0.25 ], [ 0.9659531116485596, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.299286425113678, 0.4166666567325592 ], [ 0.700713574886322, 0.03404689580202103, 0.4166666567325592 ], [ 0.3673802316188812, 0, 0.25 ], [ 0.299286425113678, 0.9659531116485596, 0.5833333134651184 ], [ 0.6666666865348816, 0.700713574886322, 0.5833333134651184 ], [ 0.6326197981834412, 0, 0.75 ], [ 0, 0.6326197981834412, 0.75 ], [ 0.3673802316188812, 0.3673802316188812, 0.75 ], [ 0.03404689580202103, 0.3333333432674408, 0.5833333134651184 ], [ 0.9659531116485596, 0.299286425113678, 0.9166666865348816 ], [ 0.3333333432674408, 0.03404689580202103, 0.9166666865348816 ], [ 0.299286425113678, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.9659531116485596, 0.0833333358168602 ], [ 0.03404689580202103, 0.700713574886322, 0.0833333358168602 ], [ 0.700713574886322, 0.6666666865348816, 0.9166666865348816 ] ]
{ "a": 4.407404899597168, "b": 4.407404899597168, "c": 11.710593223571777, "alpha": 90, "beta": 90, "gamma": 120 }
167
AlH3
general_inorganic
false
null
2.1977
0
-0.073632
false
null
null
mp-2437
[ "F", "Ir" ]
[ 77, 77, 77, 77, 77, 77, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 4.958894729614258, "b": 4.958894729614258, "c": 13.714839935302734, "alpha": 90, "beta": 90, "gamma": 120 }
167
IrF3
general_inorganic
false
null
1.1411
0
-1.485669
false
[ "halide" ]
null
mp-2552
[ "O", "Te" ]
[ 52, 52, 52, 52, 52, 52, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
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{ "a": 4.927873134613037, "b": 4.927873134613037, "c": 13.057669639587402, "alpha": 90, "beta": 90, "gamma": 120 }
167
TeO3
general_inorganic
false
null
1.1503
0.020122
-1.32156
false
[ "oxide" ]
null
mp-28044
[ "Cl", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
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{ "a": 6.472992420196533, "b": 6.472992420196533, "c": 17.913387298583984, "alpha": 90, "beta": 90, "gamma": 120 }
167
TmCl3
general_inorganic
false
null
4.918
0
-2.512654
false
[ "halide" ]
null
mp-28112
[ "Cl", "In" ]
[ 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, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
84
2
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{ "a": 12.385063171386719, "b": 12.385063171386719, "c": 17.84295654296875, "alpha": 90, "beta": 90, "gamma": 120 }
167
In5Cl9
general_inorganic
false
null
2.9777
0
-1.120648
false
[ "halide" ]
null
mp-2826
[ "S", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
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{ "a": 6.699934959411621, "b": 6.699934959411621, "c": 18.11948585510254, "alpha": 90, "beta": 90, "gamma": 120 }
167
Lu2S3
general_inorganic
false
null
2.5664
0
-2.354043
false
[ "sulfide" ]
null
mp-29013
[ "Si", "Ca" ]
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198
2
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{ "a": 8.671384811401367, "b": 8.671384811401367, "c": 68.56857299804688, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ca14Si19
hard_negative
false
null
0
0.006231
-0.515687
true
[ "metallic" ]
null
mp-458
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
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{ "a": 5.106830596923828, "b": 5.106830596923828, "c": 13.777009010314941, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ti2O3
hard_negative
false
null
0
0
-3.30344
true
[ "oxide", "metallic" ]
null
mp-468
[ "F", "Al" ]
[ 13, 13, 13, 13, 13, 13, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 4.872429370880127, "b": 4.872429370880127, "c": 12.466035842895508, "alpha": 90, "beta": 90, "gamma": 120 }
167
AlF3
general_inorganic
false
null
7.6012
0
-3.865769
false
[ "halide" ]
null
mp-541384
[ "F", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 1, 0 ], [ 0, 0.5736190676689148, 0.25 ], [ 0.3333333432674408, 0.0930476039648056, 0.4166666567325592 ], [ 0.5736190676689148, 0, 0.25 ], [ 0.4263809323310852, 0.4263809323310852, 0.25 ], [ 0.7597142457962036, 0.6666666865348816, 0.4166666567325592 ], [ 0.9069523811340332, 0.240285724401474, 0.4166666567325592 ], [ 0.6666666865348816, 0.9069523811340332, 0.5833333134651184 ], [ 0, 0.4263809323310852, 0.75 ], [ 0.240285724401474, 0.3333333432674408, 0.5833333134651184 ], [ 0.0930476039648056, 0.7597142457962036, 0.5833333134651184 ], [ 0.4263809323310852, 0, 0.75 ], [ 0.5736190676689148, 0.5736190676689148, 0.75 ], [ 0.3333333432674408, 0.240285724401474, 0.9166666865348816 ], [ 0.6666666865348816, 0.7597142457962036, 0.0833333358168602 ], [ 0.9069523811340332, 0.6666666865348816, 0.9166666865348816 ], [ 0.7597142457962036, 0.0930476039648056, 0.9166666865348816 ], [ 0.0930476039648056, 0.3333333432674408, 0.0833333358168602 ], [ 0.240285724401474, 0.9069523811340332, 0.0833333358168602 ] ]
{ "a": 5.253188133239746, "b": 5.253188133239746, "c": 13.280559539794922, "alpha": 90, "beta": 90, "gamma": 120 }
167
MnF3
hard_negative
false
null
0
0.025624
-2.739208
true
[ "halide", "metallic" ]
null
mp-541787
[ "Na", "Hg" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]
132
2
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{ "a": 9.156753540039062, "b": 9.156753540039062, "c": 51.73587417602539, "alpha": 90, "beta": 90, "gamma": 120 }
167
Na8Hg3
hard_negative
false
null
0
0
-0.165424
true
[ "metallic" ]
null
mp-541846
[ "O", "P" ]
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{ "a": 9.619455337524414, "b": 9.619455337524414, "c": 24.766094207763672, "alpha": 90, "beta": 90, "gamma": 120 }
167
P4O9
general_inorganic
false
null
5.5902
0.016452
-2.357239
false
[ "oxide", "phosphate" ]
null
mp-542734
[ "O", "Rh" ]
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30
2
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{ "a": 5.1432204246521, "b": 5.1432204246521, "c": 13.887494087219238, "alpha": 90, "beta": 90, "gamma": 120 }
167
Rh2O3
general_inorganic
false
null
0.6193
0.029855
-1.067204
false
[ "oxide" ]
null
mp-542781
[ "Rb", "Tl" ]
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114
2
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{ "a": 10.59497356414795, "b": 10.59497356414795, "c": 53.749114990234375, "alpha": 90, "beta": 90, "gamma": 120 }
167
Rb8Tl11
hard_negative
false
null
0
0
-0.120512
true
[ "metallic" ]
null
mp-556027
[ "O", "Si" ]
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54
2
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{ "a": 16.397781372070312, "b": 16.397781372070312, "c": 4.750499248504639, "alpha": 90, "beta": 90, "gamma": 120 }
167
SiO2
general_inorganic
false
null
2.9032
0.52919
-2.743641
false
[ "oxide", "silicate" ]
null
mp-557076
[ "O", "Si" ]
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108
2
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{ "a": 8.054808616638184, "b": 8.054808616638184, "c": 29.5968074798584, "alpha": 90, "beta": 90, "gamma": 120 }
167
SiO2
general_inorganic
false
null
4.0901
0.290767
-2.982064
false
[ "oxide", "silicate" ]
null
mp-557539
[ "F", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 5.143226146697998, "b": 5.143226146697998, "c": 14.493305206298828, "alpha": 90, "beta": 90, "gamma": 120 }
167
MoF3
general_inorganic
false
null
3.3753
0
-2.547665
false
[ "halide" ]
null
mp-559473
[ "F", "Co" ]
[ 27, 27, 27, 27, 27, 27, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 4.809816360473633, "b": 4.809816360473633, "c": 13.111178398132324, "alpha": 90, "beta": 90, "gamma": 120 }
167
CoF3
hard_negative
false
null
0
0.05231
-2.098619
true
[ "halide", "metallic" ]
null
mp-559931
[ "F", "V" ]
[ 23, 23, 23, 23, 23, 23, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 5.072168350219727, "b": 5.072168350219727, "c": 13.376554489135742, "alpha": 90, "beta": 90, "gamma": 120 }
167
VF3
general_inorganic
false
null
1.6025
0
-3.238528
false
[ "halide" ]
null
mp-560338
[ "F", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 4.908997058868408, "b": 4.908997058868408, "c": 13.311580657958984, "alpha": 90, "beta": 90, "gamma": 120 }
167
CrF3
general_inorganic
false
null
3.0453
0
-3.04002
false
[ "halide" ]
null
mp-561428
[ "F", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 4.766656875610352, "b": 4.766656875610352, "c": 12.906889915466309, "alpha": 90, "beta": 90, "gamma": 120 }
167
NiF3
hard_negative
false
null
0
0.007057
-1.911606
true
[ "halide", "metallic" ]
null
mp-562468
[ "F", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 5.495948314666748, "b": 5.495948314666748, "c": 13.735688209533691, "alpha": 90, "beta": 90, "gamma": 120 }
167
TiF3
hard_negative
false
null
0
0.002355
-3.667189
true
[ "halide", "metallic" ]
null
mp-569570
[ "K", "Tl" ]
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114
2
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{ "a": 10.287714958190918, "b": 10.287714958190918, "c": 52.06199264526367, "alpha": 90, "beta": 90, "gamma": 120 }
167
K8Tl11
hard_negative
false
null
0
0
-0.11798
true
[ "metallic" ]
null
mp-571053
[ "Al", "Mo" ]
[ 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, 42, 42, 42, 42, 42, 42 ]
36
2
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{ "a": 4.895565986633301, "b": 4.895565986633301, "c": 26.23023796081543, "alpha": 90, "beta": 90, "gamma": 120 }
167
Al5Mo
hard_negative
false
null
0
0.009456
-0.266546
true
[ "metallic" ]
null
mp-582929
[ "K", "In" ]
[ 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, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 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 ]
114
2
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{ "a": 10.133077621459961, "b": 10.133077621459961, "c": 51.458988189697266, "alpha": 90, "beta": 90, "gamma": 120 }
167
K8In11
hard_negative
false
null
0
0
-0.132866
true
[ "metallic" ]
null
mp-588
[ "F", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 4.906004428863525, "b": 4.906004428863525, "c": 13.173860549926758, "alpha": 90, "beta": 90, "gamma": 120 }
167
GaF3
general_inorganic
false
null
4.7051
0
-2.859069
false
[ "halide" ]
null
mp-640712
[ "Rb", "In" ]
[ 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, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 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 ]
114
2
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{ "a": 10.364850044250488, "b": 10.364850044250488, "c": 52.82484817504883, "alpha": 90, "beta": 90, "gamma": 120 }
167
Rb8In11
hard_negative
false
null
0
0
-0.132622
true
[ "metallic" ]
null
mp-669510
[ "Cd", "Sb" ]
[ 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, 48, 48, 48, 48, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
66
2
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{ "a": 21.45539665222168, "b": 21.45539665222168, "c": 10.64020824432373, "alpha": 90, "beta": 90, "gamma": 120 }
167
Cd6Sb5
hard_negative
false
null
0
0.481967
0.394812
true
[ "metallic" ]
null
mp-684890
[ "F", "Tb" ]
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114
2
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{ "a": 13.082879066467285, "b": 13.082879066467285, "c": 12.381022453308105, "alpha": 90, "beta": 90, "gamma": 120 }
167
Tb4F15
hard_negative
false
null
0.0002
0.036997
-3.754786
false
[ "halide" ]
null
mp-684971
[ "S", "Nb" ]
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138
2
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{ "a": 4.089773654937744, "b": 4.089773654937744, "c": 94.03219604492188, "alpha": 90, "beta": 90, "gamma": 120 }
167
Nb11S12
hard_negative
false
null
0
0.174435
-1.095107
true
[ "sulfide", "metallic" ]
null
mp-685077
[ "Fe", "Te" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
30
2
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{ "a": 6.44047212600708, "b": 6.44047212600708, "c": 15.0153226852417, "alpha": 90, "beta": 90, "gamma": 120 }
167
Fe2Te3
hard_negative
false
null
0
0.210289
-0.205507
true
[ "metallic" ]
null
mp-6949
[ "F", "In" ]
[ 49, 49, 49, 49, 49, 49, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
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{ "a": 5.204282283782959, "b": 5.204282283782959, "c": 14.722517967224121, "alpha": 90, "beta": 90, "gamma": 120 }
167
InF3
general_inorganic
false
null
4.0226
0
-2.763129
false
[ "halide" ]
null
mp-705480
[ "F", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 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, 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 ]
90
2
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{ "a": 9.943877220153809, "b": 9.943877220153809, "c": 13.162755012512207, "alpha": 90, "beta": 90, "gamma": 120 }
167
MnF4
general_inorganic
false
null
0.1024
0.0673
-2.329234
false
[ "halide" ]
null
mp-714896
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.6599439978599548, 0.6599439978599548, 0.25 ], [ 0, 0.34005600214004517, 0.25 ], [ 0.34005600214004517, 0, 0.25 ], [ 0.006722666788846254, 0.6733893156051636, 0.0833333358168602 ], [ 0.6666666865348816, 0.9932773113250732, 0.0833333358168602 ], [ 0.32661065459251404, 0.3333333432674408, 0.0833333358168602 ], [ 0.32661065459251404, 0.9932773113250732, 0.5833333134651184 ], [ 0.6666666865348816, 0.6733893156051636, 0.5833333134651184 ], [ 0.006722666788846254, 0.3333333432674408, 0.5833333134651184 ], [ 0.6733893156051636, 0.006722666788846254, 0.4166666567325592 ], [ 0.3333333432674408, 0.32661065459251404, 0.4166666567325592 ], [ 0.9932773113250732, 0.6666666865348816, 0.4166666567325592 ], [ 0.9932773113250732, 0.32661065459251404, 0.9166666865348816 ], [ 0.3333333432674408, 0.006722666788846254, 0.9166666865348816 ], [ 0.6733893156051636, 0.6666666865348816, 0.9166666865348816 ], [ 0.34005600214004517, 0.34005600214004517, 0.75 ], [ 0, 0.6599439978599548, 0.75 ], [ 0.6599439978599548, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 5.551115123125783e-17, 0 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 5.493244171142578, "b": 5.493244171142578, "c": 14.088399887084961, "alpha": 90, "beta": 90, "gamma": 120 }
167
Cr3O
hard_negative
false
null
0
1.068192
0.082114
true
[ "oxide", "metallic" ]
null
mp-754759
[ "O", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9750321507453918 ], [ 0, 0, 0.8583011627197266 ], [ 0, 0, 0.14169880747795105 ], [ 0.3333333432674408, 0.6666666865348816, 0.02496785670518875 ], [ 0.3333333432674408, 0.6666666865348816, 0.30836546421051025 ], [ 0.6666666865348816, 0.3333333432674408, 0.19163452088832855 ], [ 0.6666666865348816, 0.3333333432674408, 0.47503215074539185 ], [ 0, 0, 0.35830119252204895 ], [ 0, 0, 0.6416988372802734 ], [ 0.3333333432674408, 0.6666666865348816, 0.5249678492546082 ], [ 0.3333333432674408, 0.6666666865348816, 0.8083654642105103 ], [ 0.6666666865348816, 0.3333333432674408, 0.6916345357894897 ], [ 0.6666666865348816, 0.04050691798329353, 0.0833333358168602 ], [ 0.6261597275733948, 0.6666666865348816, 0.9166666865348816 ], [ 0.04050691798329353, 0.37384024262428284, 0.9166666865348816 ], [ 0.959493100643158, 0.6261597275733948, 0.0833333358168602 ], [ 0.37384024262428284, 0.3333333432674408, 0.0833333358168602 ], [ 0.3333333432674408, 0.959493100643158, 0.9166666865348816 ], [ 0.3333333432674408, 0.37384024262428284, 0.4166666567325592 ], [ 0.29282641410827637, 0, 0.25 ], [ 0.7071735858917236, 0.7071735858917236, 0.25 ], [ 0.6261597275733948, 0.959493100643158, 0.4166666567325592 ], [ 0.04050691798329353, 0.6666666865348816, 0.4166666567325592 ], [ 0, 0.29282641410827637, 0.25 ], [ 0, 0.7071735858917236, 0.75 ], [ 0.959493100643158, 0.3333333432674408, 0.5833333134651184 ], [ 0.37384024262428284, 0.04050691798329353, 0.5833333134651184 ], [ 0.29282641410827637, 0.29282641410827637, 0.75 ], [ 0.7071735858917236, 0, 0.75 ], [ 0.6666666865348816, 0.6261597275733948, 0.5833333134651184 ] ]
{ "a": 5.782258987426758, "b": 5.782258987426758, "c": 15.071748733520508, "alpha": 90, "beta": 90, "gamma": 120 }
167
Y2O3
general_inorganic
false
null
4.4468
0.049441
-3.904431
false
[ "oxide" ]
null
mp-755313
[ "O", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9774946570396423 ], [ 0, 0, 0.8558386564254761 ], [ 0, 0, 0.14416131377220154 ], [ 0.3333333432674408, 0.6666666865348816, 0.022505346685647964 ], [ 0.3333333432674408, 0.6666666865348816, 0.31082800030708313 ], [ 0.6666666865348816, 0.3333333432674408, 0.18917201459407806 ], [ 0.6666666865348816, 0.3333333432674408, 0.47749465703964233 ], [ 0, 0, 0.35583868622779846 ], [ 0, 0, 0.6441613435745239 ], [ 0.3333333432674408, 0.6666666865348816, 0.5225053429603577 ], [ 0.3333333432674408, 0.6666666865348816, 0.8108279705047607 ], [ 0.6666666865348816, 0.3333333432674408, 0.6891720294952393 ], [ 0.6666666865348816, 0.03421920910477638, 0.0833333358168602 ], [ 0.6324474811553955, 0.6666666865348816, 0.9166666865348816 ], [ 0.03421920910477638, 0.3675525486469269, 0.9166666865348816 ], [ 0.9657807946205139, 0.6324474811553955, 0.0833333358168602 ], [ 0.3675525486469269, 0.3333333432674408, 0.0833333358168602 ], [ 0.3333333432674408, 0.9657807946205139, 0.9166666865348816 ], [ 0.3333333432674408, 0.3675525486469269, 0.4166666567325592 ], [ 0.2991141378879547, 0, 0.25 ], [ 0.7008858919143677, 0.7008858919143677, 0.25 ], [ 0.6324474811553955, 0.9657807946205139, 0.4166666567325592 ], [ 0.03421920910477638, 0.6666666865348816, 0.4166666567325592 ], [ 0, 0.2991141378879547, 0.25 ], [ 0, 0.7008858919143677, 0.75 ], [ 0.9657807946205139, 0.3333333432674408, 0.5833333134651184 ], [ 0.3675525486469269, 0.03421920910477638, 0.5833333134651184 ], [ 0.2991141378879547, 0.2991141378879547, 0.75 ], [ 0.7008858919143677, 0, 0.75 ], [ 0.6666666865348816, 0.6324474811553955, 0.5833333134651184 ] ]
{ "a": 5.348155975341797, "b": 5.348155975341797, "c": 14.253544807434082, "alpha": 90, "beta": 90, "gamma": 120 }
167
Sc2O3
general_inorganic
false
null
4.1276
0.036393
-3.93234
false
[ "oxide" ]
null
mp-7570
[ "F", "Ru" ]
[ 44, 44, 44, 44, 44, 44, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 5.551115123125783e-17, 0 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.6731688380241394, 0.0833333358168602 ], [ 0.0065021514892578125, 0.3333333432674408, 0.0833333358168602 ], [ 0.3398354947566986, 0.3398354947566986, 0.25 ], [ 0.6601645350456238, 0, 0.25 ], [ 0, 0.6601645350456238, 0.25 ], [ 0.326831191778183, 0.9934978485107422, 0.0833333358168602 ], [ 0.3333333432674408, 0.0065021514892578125, 0.4166666567325592 ], [ 0.6731688380241394, 0.6666666865348816, 0.4166666567325592 ], [ 0.0065021514892578125, 0.6731688380241394, 0.5833333134651184 ], [ 0.326831191778183, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.9934978485107422, 0.5833333134651184 ], [ 0.9934978485107422, 0.326831191778183, 0.4166666567325592 ], [ 0, 0.3398354947566986, 0.75 ], [ 0.3398354947566986, 0, 0.75 ], [ 0.6731688380241394, 0.0065021514892578125, 0.9166666865348816 ], [ 0.9934978485107422, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.326831191778183, 0.9166666865348816 ], [ 0.6601645350456238, 0.6601645350456238, 0.75 ] ]
{ "a": 4.982106685638428, "b": 4.982106685638428, "c": 13.7462739944458, "alpha": 90, "beta": 90, "gamma": 120 }
167
RuF3
hard_negative
false
null
0
0
-1.817649
true
[ "halide", "metallic" ]
null
mp-7586
[ "C", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 6, 6, 6, 6, 6, 6 ]
24
2
[ [ 0.0075410231947898865, 0.3408743441104889, 0.4166666567325592 ], [ 0.6742076873779297, 0, 0.25 ], [ 0, 0.6742076873779297, 0.25 ], [ 0.3257923126220703, 0.3257923126220703, 0.25 ], [ 0.3333333432674408, 0.9924589991569519, 0.4166666567325592 ], [ 0.6591256260871887, 0.6666666865348816, 0.4166666567325592 ], [ 0.6742076873779297, 0.6742076873779297, 0.75 ], [ 0.3408743441104889, 0.3333333432674408, 0.5833333134651184 ], [ 0.6666666865348816, 0.0075410231947898865, 0.5833333134651184 ], [ 0.9924589991569519, 0.6591256260871887, 0.5833333134651184 ], [ 0, 0.3257923126220703, 0.75 ], [ 0.3257923126220703, 0, 0.75 ], [ 0.3408743441104889, 0.0075410231947898865, 0.0833333358168602 ], [ 0.0075410231947898865, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.3408743441104889, 0.9166666865348816 ], [ 0.6591256260871887, 0.9924589991569519, 0.9166666865348816 ], [ 0.6666666865348816, 0.6591256260871887, 0.0833333358168602 ], [ 0.9924589991569519, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 1, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ] ]
{ "a": 4.5579071044921875, "b": 4.5579071044921875, "c": 12.781364440917969, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ni3C
hard_negative
false
null
0
0.084183
0.084183
true
[ "metallic" ]
null
mp-768247
[ "O", "Pt" ]
[ 78, 78, 78, 78, 78, 78, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.657978355884552, 0.0833333358168602 ], [ 0.3246450126171112, 0.3246450126171112, 0.25 ], [ 0.6753550171852112, 0, 0.25 ], [ 0.9913116693496704, 0.3333333432674408, 0.0833333358168602 ], [ 0.3420216739177704, 0.008688333444297314, 0.0833333358168602 ], [ 0, 0.6753550171852112, 0.25 ], [ 0.3333333432674408, 0.9913116693496704, 0.4166666567325592 ], [ 0.9913116693496704, 0.657978355884552, 0.5833333134651184 ], [ 0.3420216739177704, 0.3333333432674408, 0.5833333134651184 ], [ 0.657978355884552, 0.6666666865348816, 0.4166666567325592 ], [ 0.008688333444297314, 0.3420216739177704, 0.4166666567325592 ], [ 0.6666666865348816, 0.008688333444297314, 0.5833333134651184 ], [ 0, 0.3246450126171112, 0.75 ], [ 0.657978355884552, 0.9913116693496704, 0.9166666865348816 ], [ 0.008688333444297314, 0.6666666865348816, 0.9166666865348816 ], [ 0.3246450126171112, 0, 0.75 ], [ 0.6753550171852112, 0.6753550171852112, 0.75 ], [ 0.3333333432674408, 0.3420216739177704, 0.9166666865348816 ] ]
{ "a": 4.894951820373535, "b": 4.894951820373535, "c": 12.818315505981445, "alpha": 90, "beta": 90, "gamma": 120 }
167
PtO3
hard_negative
false
null
0
0.086827
-0.608126
true
[ "oxide", "metallic" ]
null
mp-770543
[ "O", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0, 0, 0.14950600266456604 ], [ 0.3333333432674408, 0.6666666865348816, 0.31617265939712524 ], [ 0.3333333432674408, 0.6666666865348816, 0.01716066710650921 ], [ 0.6666666865348816, 0.3333333432674408, 0.18382734060287476 ], [ 0.6666666865348816, 0.3333333432674408, 0.48283934593200684 ], [ 0, 0, 0.6495059728622437 ], [ 0, 0, 0.35049399733543396 ], [ 0.3333333432674408, 0.6666666865348816, 0.5171606540679932 ], [ 0.3333333432674408, 0.6666666865348816, 0.8161726593971252 ], [ 0.6666666865348816, 0.3333333432674408, 0.9828393459320068 ], [ 0.6666666865348816, 0.3333333432674408, 0.6838273406028748 ], [ 0, 0, 0.8504940271377563 ], [ 0.6965489983558655, 0.6965489983558655, 0.25 ], [ 0.3632156550884247, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.029882334172725677, 0.0833333358168602 ], [ 0, 0.3034510016441345, 0.25 ], [ 0.3034510016441345, 0, 0.25 ], [ 0.9701176881790161, 0.6367843151092529, 0.0833333358168602 ], [ 0.3632156550884247, 0.029882334172725677, 0.5833333134651184 ], [ 0.029882334172725677, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3632156550884247, 0.4166666567325592 ], [ 0.6666666865348816, 0.6367843151092529, 0.5833333134651184 ], [ 0.9701176881790161, 0.3333333432674408, 0.5833333134651184 ], [ 0.6367843151092529, 0.9701176881790161, 0.4166666567325592 ], [ 0.029882334172725677, 0.3632156550884247, 0.9166666865348816 ], [ 0.6965489983558655, 0, 0.75 ], [ 0, 0.6965489983558655, 0.75 ], [ 0.3333333432674408, 0.9701176881790161, 0.9166666865348816 ], [ 0.6367843151092529, 0.6666666865348816, 0.9166666865348816 ], [ 0.3034510016441345, 0.3034510016441345, 0.75 ] ]
{ "a": 5.160607814788818, "b": 5.160607814788818, "c": 14.005725860595703, "alpha": 90, "beta": 90, "gamma": 120 }
167
Mn2O3
hard_negative
false
null
0
0.064272
-1.949648
true
[ "oxide", "metallic" ]
null
mp-861945
[ "F", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
30
2
[ [ 0, 0, 0.8474934697151184 ], [ 0.6666666865348816, 0.3333333432674408, 0.9858399033546448 ], [ 0.3333333432674408, 0.6666666865348816, 0.014160116203129292 ], [ 0, 0, 0.15250654518604279 ], [ 0.6666666865348816, 0.3333333432674408, 0.18082678318023682 ], [ 0.3333333432674408, 0.6666666865348816, 0.3191732168197632 ], [ 0, 0, 0.347493439912796 ], [ 0.6666666865348816, 0.3333333432674408, 0.4858398735523224 ], [ 0.3333333432674408, 0.6666666865348816, 0.5141600966453552 ], [ 0, 0, 0.6525065302848816 ], [ 0.6666666865348816, 0.3333333432674408, 0.6808267831802368 ], [ 0.3333333432674408, 0.6666666865348816, 0.8191732168197632 ], [ 0.6419774293899536, 0.9753108024597168, 0.9166666865348816 ], [ 0.3333333432674408, 0.3580225706100464, 0.9166666865348816 ], [ 0.024689223617315292, 0.6666666865348816, 0.9166666865348816 ], [ 0.9753108024597168, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.6419774293899536, 0.0833333358168602 ], [ 0.3580225706100464, 0.024689223617315292, 0.0833333358168602 ], [ 0.3086441159248352, 0.3086441159248352, 0.25 ], [ 0, 0.6913558840751648, 0.25 ], [ 0.6913558840751648, 0, 0.25 ], [ 0.6419774293899536, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.9753108024597168, 0.4166666567325592 ], [ 0.024689223617315292, 0.3580225706100464, 0.4166666567325592 ], [ 0.9753108024597168, 0.6419774293899536, 0.5833333134651184 ], [ 0.6666666865348816, 0.024689223617315292, 0.5833333134651184 ], [ 0.3580225706100464, 0.3333333432674408, 0.5833333134651184 ], [ 0.3086441159248352, 0, 0.75 ], [ 0, 0.3086441159248352, 0.75 ], [ 0.6913558840751648, 0.6913558840751648, 0.75 ] ]
{ "a": 5.747642517089844, "b": 5.747642517089844, "c": 15.96998405456543, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ag2F3
hard_negative
false
null
0
0.035601
-1.200419
true
[ "halide", "metallic" ]
null
mp-861979
[ "S", "Ir" ]
[ 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.018470926210284233 ], [ 0, 0, 0.14819574356079102 ], [ 0.6666666865348816, 0.3333333432674408, 0.18513759970664978 ], [ 0.3333333432674408, 0.6666666865348816, 0.3148624002933502 ], [ 0, 0, 0.351804256439209 ], [ 0.6666666865348816, 0.3333333432674408, 0.4815290868282318 ], [ 0.3333333432674408, 0.6666666865348816, 0.5184709429740906 ], [ 0, 0, 0.648195743560791 ], [ 0.6666666865348816, 0.3333333432674408, 0.6851375699043274 ], [ 0.3333333432674408, 0.6666666865348816, 0.8148624300956726 ], [ 0, 0, 0.851804256439209 ], [ 0.6666666865348816, 0.3333333432674408, 0.9815290570259094 ], [ 0.3700177073478699, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.036684367805719376, 0.0833333358168602 ], [ 0.9633156061172485, 0.6299822926521301, 0.0833333358168602 ], [ 0.7033510208129883, 0.7033510208129883, 0.25 ], [ 0, 0.2966489791870117, 0.25 ], [ 0.2966489791870117, 0, 0.25 ], [ 0.036684367805719376, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3700177073478699, 0.4166666567325592 ], [ 0.6299822926521301, 0.9633156061172485, 0.4166666567325592 ], [ 0.3700177073478699, 0.036684367805719376, 0.5833333134651184 ], [ 0.6666666865348816, 0.6299822926521301, 0.5833333134651184 ], [ 0.9633156061172485, 0.3333333432674408, 0.5833333134651184 ], [ 0.7033510208129883, 0, 0.75 ], [ 0, 0.7033510208129883, 0.75 ], [ 0.2966489791870117, 0.2966489791870117, 0.75 ], [ 0.036684367805719376, 0.3700177073478699, 0.9166666865348816 ], [ 0.3333333432674408, 0.9633156061172485, 0.9166666865348816 ], [ 0.6299822926521301, 0.6666666865348816, 0.9166666865348816 ] ]
{ "a": 6.012023448944092, "b": 6.012023448944092, "c": 15.782410621643066, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ir2S3
general_inorganic
false
null
1.1377
0.000835
-0.487247
false
[ "sulfide" ]
null
mp-862796
[ "S", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.019004596397280693 ], [ 0, 0, 0.14766207337379456 ], [ 0.6666666865348816, 0.3333333432674408, 0.18567126989364624 ], [ 0.3333333432674408, 0.6666666865348816, 0.31432873010635376 ], [ 0, 0, 0.35233792662620544 ], [ 0.6666666865348816, 0.3333333432674408, 0.48099541664123535 ], [ 0.3333333432674408, 0.6666666865348816, 0.5190045833587646 ], [ 0, 0, 0.6476620435714722 ], [ 0.6666666865348816, 0.3333333432674408, 0.6856712698936462 ], [ 0.3333333432674408, 0.6666666865348816, 0.8143287301063538 ], [ 0, 0, 0.8523379564285278 ], [ 0.6666666865348816, 0.3333333432674408, 0.9809954166412354 ], [ 0.9614105820655823, 0.6280772686004639, 0.0833333358168602 ], [ 0.3719227612018585, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.038589414209127426, 0.0833333358168602 ], [ 0, 0.29474392533302307, 0.25 ], [ 0.29474392533302307, 0, 0.25 ], [ 0.7052561044692993, 0.7052561044692993, 0.25 ], [ 0.6280772686004639, 0.9614105820655823, 0.4166666567325592 ], [ 0.038589414209127426, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3719227612018585, 0.4166666567325592 ], [ 0.6666666865348816, 0.6280772686004639, 0.5833333134651184 ], [ 0.9614105820655823, 0.3333333432674408, 0.5833333134651184 ], [ 0.3719227612018585, 0.038589414209127426, 0.5833333134651184 ], [ 0.29474392533302307, 0.29474392533302307, 0.75 ], [ 0.7052561044692993, 0, 0.75 ], [ 0, 0.7052561044692993, 0.75 ], [ 0.3333333432674408, 0.9614105820655823, 0.9166666865348816 ], [ 0.6280772686004639, 0.6666666865348816, 0.9166666865348816 ], [ 0.038589414209127426, 0.3719227612018585, 0.9166666865348816 ] ]
{ "a": 7.073981285095215, "b": 7.073981285095215, "c": 18.52920150756836, "alpha": 90, "beta": 90, "gamma": 120 }
167
Pu2S3
hard_negative
false
null
0
0.047985
-1.790229
true
[ "sulfide", "metallic" ]
null
mp-862869
[ "S", "Pa" ]
[ 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 91, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.17586660385131836 ], [ 0.3333333432674408, 0.6666666865348816, 0.32413339614868164 ], [ 0, 0, 0.34253326058387756 ], [ 0.6666666865348816, 0.3333333432674408, 0.49080005288124084 ], [ 0.3333333432674408, 0.6666666865348816, 0.5091999173164368 ], [ 0, 0, 0.6574667096138 ], [ 0.6666666865348816, 0.3333333432674408, 0.6758666038513184 ], [ 0.3333333432674408, 0.6666666865348816, 0.8241333961486816 ], [ 0, 0, 0.8425332903862 ], [ 0.6666666865348816, 0.3333333432674408, 0.9908000826835632 ], [ 0.3333333432674408, 0.6666666865348816, 0.009199936874210835 ], [ 0, 0, 0.15746672451496124 ], [ 0, 0.6870408654212952, 0.25 ], [ 0.31295913457870483, 0.31295913457870483, 0.25 ], [ 0.6870408654212952, 0, 0.25 ], [ 0.646292507648468, 0.6666666865348816, 0.4166666567325592 ], [ 0.02037418819963932, 0.35370752215385437, 0.4166666567325592 ], [ 0.3333333432674408, 0.9796258211135864, 0.4166666567325592 ], [ 0.6666666865348816, 0.02037418819963932, 0.5833333134651184 ], [ 0.9796258211135864, 0.646292507648468, 0.5833333134651184 ], [ 0.35370752215385437, 0.3333333432674408, 0.5833333134651184 ], [ 0.31295913457870483, 1, 0.75 ], [ 0.6870408654212952, 0.6870408654212952, 0.75 ], [ 1, 0.31295913457870483, 0.75 ], [ 0.3333333432674408, 0.35370752215385437, 0.9166666865348816 ], [ 0.646292507648468, 0.9796258211135864, 0.9166666865348816 ], [ 0.02037418819963932, 0.6666666865348816, 0.9166666865348816 ], [ 0.9796258211135864, 0.3333333432674408, 0.0833333358168602 ], [ 0.35370752215385437, 0.02037418819963932, 0.0833333358168602 ], [ 0.6666666865348816, 0.646292507648468, 0.0833333358168602 ] ]
{ "a": 6.798701763153076, "b": 6.798701763153076, "c": 18.74985122680664, "alpha": 90, "beta": 90, "gamma": 120 }
167
Pa2S3
hard_negative
false
null
0
0
-1.665344
true
[ "sulfide", "metallic" ]
null
mp-862982
[ "Br", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.006473866757005453 ], [ 0, 0, 0.1601928025484085 ], [ 0.6666666865348816, 0.3333333432674408, 0.1731405407190323 ], [ 0.3333333432674408, 0.6666666865348816, 0.3268594741821289 ], [ 0, 0, 0.3398072123527527 ], [ 0.6666666865348816, 0.3333333432674408, 0.4935261309146881 ], [ 0.3333333432674408, 0.6666666865348816, 0.5064738392829895 ], [ 0, 0, 0.6601927876472473 ], [ 0.6666666865348816, 0.3333333432674408, 0.6731405258178711 ], [ 0.3333333432674408, 0.6666666865348816, 0.8268594741821289 ], [ 0, 0, 0.8398072123527527 ], [ 0.6666666865348816, 0.3333333432674408, 0.9935261607170105 ], [ 0.6666666865348816, 0.011098518036305904, 0.0833333358168602 ], [ 0.9889014959335327, 0.6555681228637695, 0.0833333358168602 ], [ 0.3444318473339081, 0.3333333432674408, 0.0833333358168602 ], [ 0.3222348093986511, 0, 0.25 ], [ 0.6777651906013489, 0.6777651906013489, 0.25 ], [ 0, 0.3222348093986511, 0.25 ], [ 0.3333333432674408, 0.3444318473339081, 0.4166666567325592 ], [ 0.6555681228637695, 0.9889014959335327, 0.4166666567325592 ], [ 0.011098518036305904, 0.6666666865348816, 0.4166666567325592 ], [ 0.9889014959335327, 0.3333333432674408, 0.5833333134651184 ], [ 0.3444318473339081, 0.011098518036305904, 0.5833333134651184 ], [ 0.6666666865348816, 0.6555681228637695, 0.5833333134651184 ], [ 0, 0.6777651906013489, 0.75 ], [ 0.3222348093986511, 0.3222348093986511, 0.75 ], [ 0.6777651906013489, 0, 0.75 ], [ 0.6555681228637695, 0.6666666865348816, 0.9166666865348816 ], [ 0.011098518036305904, 0.3444318473339081, 0.9166666865348816 ], [ 0.3333333432674408, 0.9889014959335327, 0.9166666865348816 ] ]
{ "a": 6.939375400543213, "b": 6.939375400543213, "c": 19.001773834228516, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ag2Br3
hard_negative
false
null
0
0
-0.589244
true
[ "halide", "metallic" ]
null
mp-863259
[ "S", "Pm" ]
[ 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 61, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5198415517807007 ], [ 0, 0, 0.6468250751495361 ], [ 0.6666666865348816, 0.3333333432674408, 0.6865082383155823 ], [ 0.3333333432674408, 0.6666666865348816, 0.8134917616844177 ], [ 0, 0, 0.8531749248504639 ], [ 0.6666666865348816, 0.3333333432674408, 0.9801584482192993 ], [ 0.3333333432674408, 0.6666666865348816, 0.019841575995087624 ], [ 0, 0, 0.14682509005069733 ], [ 0.6666666865348816, 0.3333333432674408, 0.18650823831558228 ], [ 0.3333333432674408, 0.6666666865348816, 0.3134917616844177 ], [ 0, 0, 0.35317492485046387 ], [ 0.6666666865348816, 0.3333333432674408, 0.48015841841697693 ], [ 0.6666666865348816, 0.03635163977742195, 0.5833333134651184 ], [ 0.9636483788490295, 0.6303150057792664, 0.5833333134651184 ], [ 0.36968496441841125, 0.3333333432674408, 0.5833333134651184 ], [ 0.29698169231414795, 0, 0.75 ], [ 0.703018307685852, 0.703018307685852, 0.75 ], [ 0, 0.29698169231414795, 0.75 ], [ 0.3333333432674408, 0.36968496441841125, 0.9166666865348816 ], [ 0.6303150057792664, 0.9636483788490295, 0.9166666865348816 ], [ 0.03635163977742195, 0.6666666865348816, 0.9166666865348816 ], [ 0.9636483788490295, 0.3333333432674408, 0.0833333358168602 ], [ 0.36968496441841125, 0.03635163977742195, 0.0833333358168602 ], [ 0.6666666865348816, 0.6303150057792664, 0.0833333358168602 ], [ 0, 0.703018307685852, 0.25 ], [ 0.29698169231414795, 0.29698169231414795, 0.25 ], [ 0.703018307685852, 0, 0.25 ], [ 0.6303150057792664, 0.6666666865348816, 0.4166666567325592 ], [ 0.03635163977742195, 0.36968496441841125, 0.4166666567325592 ], [ 0.3333333432674408, 0.9636483788490295, 0.4166666567325592 ] ]
{ "a": 7.123402118682861, "b": 7.123402118682861, "c": 18.817529678344727, "alpha": 90, "beta": 90, "gamma": 120 }
167
Pm2S3
general_inorganic
false
null
2.4211
0
-2.33336
false
[ "sulfide" ]
null
mp-864635
[ "Cl", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.009447386488318443 ], [ 0, 0, 0.1572192758321762 ], [ 0.6666666865348816, 0.3333333432674408, 0.1761140525341034 ], [ 0.3333333432674408, 0.6666666865348816, 0.3238859474658966 ], [ 0, 0, 0.3427807092666626 ], [ 0.6666666865348816, 0.3333333432674408, 0.4905526041984558 ], [ 0.3333333432674408, 0.6666666865348816, 0.5094473958015442 ], [ 0, 0, 0.6572192907333374 ], [ 0.6666666865348816, 0.3333333432674408, 0.6761140823364258 ], [ 0.3333333432674408, 0.6666666865348816, 0.8238859176635742 ], [ 0, 0, 0.8427807092666626 ], [ 0.6666666865348816, 0.3333333432674408, 0.9905526041984558 ], [ 0.9849390983581543, 0.6516057848930359, 0.0833333358168602 ], [ 0.3483942151069641, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.015060893259942532, 0.0833333358168602 ], [ 0, 0.3182724416255951, 0.25 ], [ 0.3182724416255951, 0, 0.25 ], [ 0.6817275881767273, 0.6817275881767273, 0.25 ], [ 0.6516057848930359, 0.9849390983581543, 0.4166666567325592 ], [ 0.015060893259942532, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3483942151069641, 0.4166666567325592 ], [ 0.6666666865348816, 0.6516057848930359, 0.5833333134651184 ], [ 0.9849390983581543, 0.3333333432674408, 0.5833333134651184 ], [ 0.3483942151069641, 0.015060893259942532, 0.5833333134651184 ], [ 0.3182724416255951, 0.3182724416255951, 0.75 ], [ 0.6817275881767273, 0, 0.75 ], [ 0, 0.6817275881767273, 0.75 ], [ 0.3333333432674408, 0.9849390983581543, 0.9166666865348816 ], [ 0.6516057848930359, 0.6666666865348816, 0.9166666865348816 ], [ 0.015060893259942532, 0.3483942151069641, 0.9166666865348816 ] ]
{ "a": 6.618860721588135, "b": 6.618860721588135, "c": 18.144657135009766, "alpha": 90, "beta": 90, "gamma": 120 }
167
Ag2Cl3
hard_negative
false
null
0
0
-0.499391
true
[ "halide", "metallic" ]
null
mp-864675
[ "N", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
30
2
[ [ 0.6666666865348816, 0.6575914025306702, 0.0833333358168602 ], [ 0.3424086272716522, 0.009075291454792023, 0.0833333358168602 ], [ 0.9909247159957886, 0.3333333432674408, 0.0833333358168602 ], [ 0.675741970539093, 0, 0.25 ], [ 0.324258029460907, 0.324258029460907, 0.25 ], [ 0, 0.675741970539093, 0.25 ], [ 0.3333333432674408, 0.9909247159957886, 0.4166666567325592 ], [ 0.009075291454792023, 0.3424086272716522, 0.4166666567325592 ], [ 0.6575914025306702, 0.6666666865348816, 0.4166666567325592 ], [ 0.3424086272716522, 0.3333333432674408, 0.5833333134651184 ], [ 0.9909247159957886, 0.6575914025306702, 0.5833333134651184 ], [ 0.6666666865348816, 0.009075291454792023, 0.5833333134651184 ], [ 0, 0.324258029460907, 0.75 ], [ 0.675741970539093, 0.675741970539093, 0.75 ], [ 0.324258029460907, 0, 0.75 ], [ 0.009075291454792023, 0.6666666865348816, 0.9166666865348816 ], [ 0.6575914025306702, 0.9909247159957886, 0.9166666865348816 ], [ 0.3333333432674408, 0.3424086272716522, 0.9166666865348816 ], [ 0, 0, 0.162443146109581 ], [ 0.3333333432674408, 0.6666666865348816, 0.004223518539220095 ], [ 0.3333333432674408, 0.6666666865348816, 0.3291098177433014 ], [ 0.6666666865348816, 0.3333333432674408, 0.1708901822566986 ], [ 0.6666666865348816, 0.3333333432674408, 0.4957764744758606 ], [ 0, 0, 0.3375568389892578 ], [ 0, 0, 0.6624431610107422 ], [ 0.3333333432674408, 0.6666666865348816, 0.5042235255241394 ], [ 0.3333333432674408, 0.6666666865348816, 0.829109787940979 ], [ 0.6666666865348816, 0.3333333432674408, 0.670890212059021 ], [ 0.6666666865348816, 0.3333333432674408, 0.9957764744758606 ], [ 0, 0, 0.8375568389892578 ] ]
{ "a": 5.785815238952637, "b": 5.785815238952637, "c": 16.822391510009766, "alpha": 90, "beta": 90, "gamma": 120 }
167
Yb3N2
general_inorganic
false
null
0.3418
0
-1.507444
false
null
null
mp-865439
[ "O", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.3338886797428131, 0.0005553333321586251, 0.0833333358168602 ], [ 0.9994446635246277, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.6661113500595093, 0.0833333358168602 ], [ 0, 0.6672220230102539, 0.25 ], [ 0.6672220230102539, 0, 0.25 ], [ 0.3327780067920685, 0.3327780067920685, 0.25 ], [ 0.0005553333321586251, 0.3338886797428131, 0.4166666567325592 ], [ 0.6661113500595093, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.9994446635246277, 0.4166666567325592 ], [ 0.6666666865348816, 0.0005553333321586251, 0.5833333134651184 ], [ 0.3338886797428131, 0.3333333432674408, 0.5833333134651184 ], [ 0.9994446635246277, 0.6661113500595093, 0.5833333134651184 ], [ 0.6672220230102539, 0.6672220230102539, 0.75 ], [ 0.3327780067920685, 0, 0.75 ], [ 0, 0.3327780067920685, 0.75 ], [ 0.3333333432674408, 0.3338886797428131, 0.9166666865348816 ], [ 0.0005553333321586251, 0.6666666865348816, 0.9166666865348816 ], [ 0.6661113500595093, 0.9994446635246277, 0.9166666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.005066666752099991 ], [ 0, 0, 0.1615999937057495 ], [ 0.6666666865348816, 0.3333333432674408, 0.1717333346605301 ], [ 0.3333333432674408, 0.6666666865348816, 0.3282666802406311 ], [ 0, 0, 0.3384000062942505 ], [ 0.6666666865348816, 0.3333333432674408, 0.4949333369731903 ], [ 0.3333333432674408, 0.6666666865348816, 0.5050666928291321 ], [ 0, 0, 0.6615999937057495 ], [ 0.6666666865348816, 0.3333333432674408, 0.6717333197593689 ], [ 0.3333333432674408, 0.6666666865348816, 0.8282666802406311 ], [ 0, 0, 0.8384000062942505 ], [ 0.6666666865348816, 0.3333333432674408, 0.9949333071708679 ] ]
{ "a": 6.404373645782471, "b": 6.404373645782471, "c": 17.59249496459961, "alpha": 90, "beta": 90, "gamma": 120 }
167
Th3O2
hard_negative
false
null
0
0.319492
-2.301182
true
[ "oxide", "metallic" ]
null
mp-866066
[ "B", "S" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.24974533915519714 ], [ 0.3333333432674408, 0.6666666865348816, 0.25025466084480286 ], [ 0.3333333432674408, 0.6666666865348816, 0.08307866752147675 ], [ 0, 0, 0.08358799666166306 ], [ 0.3333333432674408, 0.6666666865348816, 0.5830786824226379 ], [ 0, 0, 0.5835880041122437 ], [ 0, 0, 0.41641199588775635 ], [ 0.6666666865348816, 0.3333333432674408, 0.41692134737968445 ], [ 0, 0, 0.9164119958877563 ], [ 0.6666666865348816, 0.3333333432674408, 0.9169213175773621 ], [ 0.6666666865348816, 0.3333333432674408, 0.7497453093528748 ], [ 0.3333333432674408, 0.6666666865348816, 0.7502546906471252 ], [ 0, 0.3316650092601776, 0.25 ], [ 0.6683350205421448, 0.6683350205421448, 0.25 ], [ 0.3316650092601776, 0, 0.25 ], [ 0.335001677274704, 0.3333333432674408, 0.0833333358168602 ], [ 0.9983316659927368, 0.6649983525276184, 0.0833333358168602 ], [ 0.6666666865348816, 0.0016683333087712526, 0.0833333358168602 ], [ 0.6666666865348816, 0.6649983525276184, 0.5833333134651184 ], [ 0.335001677274704, 0.0016683333087712526, 0.5833333134651184 ], [ 0.9983316659927368, 0.3333333432674408, 0.5833333134651184 ], [ 0.0016683333087712526, 0.6666666865348816, 0.4166666567325592 ], [ 0.6649983525276184, 0.9983316659927368, 0.4166666567325592 ], [ 0.3333333432674408, 0.335001677274704, 0.4166666567325592 ], [ 0.3333333432674408, 0.9983316659927368, 0.9166666865348816 ], [ 0.0016683333087712526, 0.335001677274704, 0.9166666865348816 ], [ 0.6649983525276184, 0.6666666865348816, 0.9166666865348816 ], [ 0.6683350205421448, 0, 0.75 ], [ 0.3316650092601776, 0.3316650092601776, 0.75 ], [ 0, 0.6683350205421448, 0.75 ] ]
{ "a": 5.45657205581665, "b": 5.45657205581665, "c": 23.286354064941406, "alpha": 90, "beta": 90, "gamma": 120 }
167
B2S3
general_inorganic
false
null
1.5315
0.104786
-0.63001
false
[ "sulfide" ]
null
mp-866083
[ "N", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
30
2
[ [ 0.3414647877216339, 0.3333333432674408, 0.0833333358168602 ], [ 0.9918685555458069, 0.6585351824760437, 0.0833333358168602 ], [ 0.6666666865348816, 0.008131458424031734, 0.0833333358168602 ], [ 0, 0.3252018690109253, 0.25 ], [ 0.6747981309890747, 0.6747981309890747, 0.25 ], [ 0.3252018690109253, 0, 0.25 ], [ 0.008131458424031734, 0.6666666865348816, 0.4166666567325592 ], [ 0.6585351824760437, 0.9918685555458069, 0.4166666567325592 ], [ 0.3333333432674408, 0.3414647877216339, 0.4166666567325592 ], [ 0.6666666865348816, 0.6585351824760437, 0.5833333134651184 ], [ 0.3414647877216339, 0.008131458424031734, 0.5833333134651184 ], [ 0.9918685555458069, 0.3333333432674408, 0.5833333134651184 ], [ 0.6747981309890747, 0, 0.75 ], [ 0.3252018690109253, 0.3252018690109253, 0.75 ], [ 0, 0.6747981309890747, 0.75 ], [ 0.3333333432674408, 0.9918685555458069, 0.9166666865348816 ], [ 0.008131458424031734, 0.3414647877216339, 0.9166666865348816 ], [ 0.6585351824760437, 0.6666666865348816, 0.9166666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.005187466740608215 ], [ 0, 0, 0.16147920489311218 ], [ 0.6666666865348816, 0.3333333432674408, 0.1718541383743286 ], [ 0.3333333432674408, 0.6666666865348816, 0.3281458616256714 ], [ 0, 0, 0.3385207951068878 ], [ 0.6666666865348816, 0.3333333432674408, 0.494812548160553 ], [ 0.3333333432674408, 0.6666666865348816, 0.505187451839447 ], [ 0, 0, 0.6614791750907898 ], [ 0.6666666865348816, 0.3333333432674408, 0.6718541383743286 ], [ 0.3333333432674408, 0.6666666865348816, 0.8281458616256714 ], [ 0, 0, 0.8385208249092102 ], [ 0.6666666865348816, 0.3333333432674408, 0.994812548160553 ] ]
{ "a": 5.650248050689697, "b": 5.650248050689697, "c": 15.707901000976562, "alpha": 90, "beta": 90, "gamma": 120 }
167
Zr3N2
hard_negative
false
null
0
0.02127
-1.615371
true
[ "metallic" ]
null
mp-867185
[ "O", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.6680650115013123, 0.6680650115013123, 0.25 ], [ 0, 0.33193498849868774, 0.25 ], [ 0.33193498849868774, 0, 0.25 ], [ 0.33473166823387146, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.0013983333483338356, 0.0833333358168602 ], [ 0.9986016750335693, 0.6652683615684509, 0.0833333358168602 ], [ 0.33473166823387146, 0.0013983333483338356, 0.5833333134651184 ], [ 0.6666666865348816, 0.6652683615684509, 0.5833333134651184 ], [ 0.9986016750335693, 0.3333333432674408, 0.5833333134651184 ], [ 0.0013983333483338356, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.33473166823387146, 0.4166666567325592 ], [ 0.6652683615684509, 0.9986016750335693, 0.4166666567325592 ], [ 0.0013983333483338356, 0.33473166823387146, 0.9166666865348816 ], [ 0.3333333432674408, 0.9986016750335693, 0.9166666865348816 ], [ 0.6652683615684509, 0.6666666865348816, 0.9166666865348816 ], [ 0.6680650115013123, 0, 0.75 ], [ 0, 0.6680650115013123, 0.75 ], [ 0.33193498849868774, 0.33193498849868774, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.17100833356380463 ], [ 0.3333333432674408, 0.6666666865348816, 0.32899168133735657 ], [ 0.3333333432674408, 0.6666666865348816, 0.004341666586697102 ], [ 0, 0, 0.16232499480247498 ], [ 0.3333333432674408, 0.6666666865348816, 0.5043416619300842 ], [ 0, 0, 0.6623250246047974 ], [ 0, 0, 0.337675005197525 ], [ 0.6666666865348816, 0.3333333432674408, 0.49565833806991577 ], [ 0, 0, 0.8376749753952026 ], [ 0.6666666865348816, 0.3333333432674408, 0.9956583380699158 ], [ 0.6666666865348816, 0.3333333432674408, 0.6710083484649658 ], [ 0.3333333432674408, 0.6666666865348816, 0.8289916515350342 ] ]
{ "a": 6.177127838134766, "b": 6.177127838134766, "c": 16.91606330871582, "alpha": 90, "beta": 90, "gamma": 120 }
167
Pu3O2
hard_negative
false
null
0
0.344286
-1.859083
true
[ "oxide", "metallic" ]
null
mp-952567
[ "S", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.17915932834148407 ], [ 0.3333333432674408, 0.6666666865348816, 0.32084065675735474 ], [ 0, 0, 0.15417400002479553 ], [ 0.3333333432674408, 0.6666666865348816, 0.012492666952311993 ], [ 0.3333333432674408, 0.6666666865348816, 0.5124926567077637 ], [ 0, 0, 0.6541739702224731 ], [ 0.6666666865348816, 0.3333333432674408, 0.48750734329223633 ], [ 0, 0, 0.34582599997520447 ], [ 0, 0, 0.8458260297775269 ], [ 0.6666666865348816, 0.3333333432674408, 0.9875073432922363 ], [ 0.3333333432674408, 0.6666666865348816, 0.8208406567573547 ], [ 0.6666666865348816, 0.3333333432674408, 0.6791593432426453 ], [ 0.6666666865348816, 0.6507443189620972, 0.0833333358168602 ], [ 0.34925568103790283, 0.015922334045171738, 0.0833333358168602 ], [ 0.9840776920318604, 0.3333333432674408, 0.0833333358168602 ], [ 0, 0.6825889945030212, 0.25 ], [ 0.6825889945030212, 0, 0.25 ], [ 0.31741100549697876, 0.31741100549697876, 0.25 ], [ 0.3333333432674408, 0.9840776920318604, 0.4166666567325592 ], [ 0.015922334045171738, 0.34925568103790283, 0.4166666567325592 ], [ 0.6507443189620972, 0.6666666865348816, 0.4166666567325592 ], [ 0.6666666865348816, 0.015922334045171738, 0.5833333134651184 ], [ 0.34925568103790283, 0.3333333432674408, 0.5833333134651184 ], [ 0.9840776920318604, 0.6507443189620972, 0.5833333134651184 ], [ 0, 0.31741100549697876, 0.75 ], [ 0.6825889945030212, 0.6825889945030212, 0.75 ], [ 0.31741100549697876, 0, 0.75 ], [ 0.3333333432674408, 0.34925568103790283, 0.9166666865348816 ], [ 0.015922334045171738, 0.6666666865348816, 0.9166666865348816 ], [ 0.6507443189620972, 0.9840776920318604, 0.9166666865348816 ] ]
{ "a": 5.735299587249756, "b": 5.735299587249756, "c": 14.826057434082031, "alpha": 90, "beta": 90, "gamma": 120 }
167
Fe2S3
hard_negative
false
null
0
0.119921
-0.691541
true
[ "sulfide", "metallic" ]
null
mp-974355
[ "S", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.17804448306560516 ], [ 0.3333333432674408, 0.6666666865348816, 0.32195550203323364 ], [ 0.3333333432674408, 0.6666666865348816, 0.011377817019820213 ], [ 0, 0, 0.15528884530067444 ], [ 0.3333333432674408, 0.6666666865348816, 0.5113778114318848 ], [ 0, 0, 0.6552888751029968 ], [ 0, 0, 0.34471115469932556 ], [ 0.6666666865348816, 0.3333333432674408, 0.48862218856811523 ], [ 0, 0, 0.8447111248970032 ], [ 0.6666666865348816, 0.3333333432674408, 0.9886221885681152 ], [ 0.6666666865348816, 0.3333333432674408, 0.6780444979667664 ], [ 0.3333333432674408, 0.6666666865348816, 0.8219555020332336 ], [ 0, 0.31107571721076965, 0.25 ], [ 0.31107571721076965, 0, 0.25 ], [ 0.688924252986908, 0.688924252986908, 0.25 ], [ 0.9777423739433289, 0.6444090604782104, 0.0833333358168602 ], [ 0.35559093952178955, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.022257613018155098, 0.0833333358168602 ], [ 0.6666666865348816, 0.6444090604782104, 0.5833333134651184 ], [ 0.9777423739433289, 0.3333333432674408, 0.5833333134651184 ], [ 0.35559093952178955, 0.022257613018155098, 0.5833333134651184 ], [ 0.6444090604782104, 0.9777423739433289, 0.4166666567325592 ], [ 0.022257613018155098, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.35559093952178955, 0.4166666567325592 ], [ 0.3333333432674408, 0.9777423739433289, 0.9166666865348816 ], [ 0.6444090604782104, 0.6666666865348816, 0.9166666865348816 ], [ 0.022257613018155098, 0.35559093952178955, 0.9166666865348816 ], [ 0.31107571721076965, 0.31107571721076965, 0.75 ], [ 0.688924252986908, 0, 0.75 ], [ 0, 0.688924252986908, 0.75 ] ]
{ "a": 6.13806676864624, "b": 6.13806676864624, "c": 16.584070205688477, "alpha": 90, "beta": 90, "gamma": 120 }
167
Mn2S3
hard_negative
false
null
0
0.032707
-0.903139
true
[ "sulfide", "metallic" ]
null
mp-974381
[ "S", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.016773337498307228 ], [ 0, 0, 0.14989332854747772 ], [ 0.6666666865348816, 0.3333333432674408, 0.18343999981880188 ], [ 0.3333333432674408, 0.6666666865348816, 0.3165600001811981 ], [ 0, 0, 0.3501066565513611 ], [ 0.6666666865348816, 0.3333333432674408, 0.4832266569137573 ], [ 0.3333333432674408, 0.6666666865348816, 0.5167733430862427 ], [ 0, 0, 0.6498933434486389 ], [ 0.6666666865348816, 0.3333333432674408, 0.6834400296211243 ], [ 0.3333333432674408, 0.6666666865348816, 0.8165599703788757 ], [ 0, 0, 0.8501066565513611 ], [ 0.6666666865348816, 0.3333333432674408, 0.9832266569137573 ], [ 0.9664914608001709, 0.6331580877304077, 0.0833333358168602 ], [ 0.3668418824672699, 0.3333333432674408, 0.0833333358168602 ], [ 0.6666666865348816, 0.03350856155157089, 0.0833333358168602 ], [ 1, 0.2998247742652893, 0.25 ], [ 0.2998247742652893, 5.551115123125783e-17, 0.25 ], [ 0.7001752257347107, 0.7001752257347107, 0.25 ], [ 0.6331580877304077, 0.9664914608001709, 0.4166666567325592 ], [ 0.03350856155157089, 0.6666666865348816, 0.4166666567325592 ], [ 0.3333333432674408, 0.3668418824672699, 0.4166666567325592 ], [ 0.6666666865348816, 0.6331580877304077, 0.5833333134651184 ], [ 0.9664914608001709, 0.3333333432674408, 0.5833333134651184 ], [ 0.3668418824672699, 0.03350856155157089, 0.5833333134651184 ], [ 0.2998247742652893, 0.2998247742652893, 0.75 ], [ 0.7001752257347107, 1, 0.75 ], [ 0, 0.7001752257347107, 0.75 ], [ 0.3333333432674408, 0.9664914608001709, 0.9166666865348816 ], [ 0.6331580877304077, 0.6666666865348816, 0.9166666865348816 ], [ 0.03350856155157089, 0.3668418824672699, 0.9166666865348816 ] ]
{ "a": 5.98491096496582, "b": 5.98491096496582, "c": 15.785422325134277, "alpha": 90, "beta": 90, "gamma": 120 }
167
Rh2S3
general_inorganic
false
null
0.4203
0
-0.611623
false
[ "sulfide" ]
null