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-561
[ "Se", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 34, 34, 34, 34, 34, 34, 34, 34 ]
14
2
[ [ 0.5130268335342407, 0.8939638137817383, 0.75 ], [ 0.6190630197525024, 0.5130268335342407, 0.25 ], [ 0.8939638137817383, 0.38093695044517517, 0.25 ], [ 0.10603617876768112, 0.6190630197525024, 0.75 ], [ 0.38093695044517517, 0.4869731366634369, 0.75 ], [ 0.4869731366634369, 0.10603617876768112, 0.25 ], [ 0.6587095260620117, 0.7189418077468872, 0.75 ], [ 0.9397677183151245, 0.6587095260620117, 0.25 ], [ 0.7189418077468872, 0.060232289135456085, 0.25 ], [ 0.2810581624507904, 0.9397677183151245, 0.75 ], [ 0.060232289135456085, 0.3412904739379883, 0.75 ], [ 0.3412904739379883, 0.2810581624507904, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 10.156571388244629, "b": 10.156571388244629, "c": 3.490326404571533, "alpha": 90, "beta": 90, "gamma": 120 }
176
Nb3Se4
hard_negative
false
null
0
0
-0.997861
true
[ "metallic" ]
null
mp-568170
[ "Cl", "Tb" ]
[ 65, 65, 17, 17, 17, 17, 17, 17 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6980559825897217, 0.09068045020103455, 0.25 ], [ 0.6073755025863647, 0.6980559825897217, 0.75 ], [ 0.39262446761131287, 0.3019440174102783, 0.25 ], [ 0.9093195796012878, 0.6073755025863647, 0.25 ], [ 0.3019440174102783, 0.9093195796012878, 0.75 ], [ 0.09068045020103455, 0.39262446761131287, 0.75 ] ]
{ "a": 7.431514263153076, "b": 7.431514263153076, "c": 4.019968032836914, "alpha": 90, "beta": 90, "gamma": 120 }
176
TbCl3
general_inorganic
false
null
4.1024
0.007309
-2.532089
false
[ "halide" ]
null
mp-569850
[ "Br", "Ce" ]
[ 58, 58, 35, 35, 35, 35, 35, 35 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.9120633006095886, 0.6116902828216553, 0.25 ], [ 0.08793670684099197, 0.3883097171783447, 0.75 ], [ 0.6116902828216553, 0.6996269822120667, 0.75 ], [ 0.3883097171783447, 0.30037301778793335, 0.25 ], [ 0.30037301778793335, 0.9120633006095886, 0.75 ], [ 0.6996269822120667, 0.08793670684099197, 0.25 ] ]
{ "a": 8.086764335632324, "b": 8.086764335632324, "c": 4.399524211883545, "alpha": 90, "beta": 90, "gamma": 120 }
176
CeBr3
hard_negative
false
null
0
0
-2.26177
true
[ "halide", "metallic" ]
null
mp-569895
[ "Cl", "Eu" ]
[ 63, 63, 17, 17, 17, 17, 17, 17 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.30627715587615967, 0.9212865233421326, 0.75 ], [ 0.6150093674659729, 0.6937228441238403, 0.75 ], [ 0.9212865233421326, 0.6150093674659729, 0.25 ], [ 0.6937228441238403, 0.07871349155902863, 0.25 ], [ 0.3849906623363495, 0.30627715587615967, 0.25 ], [ 0.07871349155902863, 0.3849906623363495, 0.75 ] ]
{ "a": 7.499319076538086, "b": 7.499319076538086, "c": 4.223114967346191, "alpha": 90, "beta": 90, "gamma": 120 }
176
EuCl3
hard_negative
false
null
0
0
-2.12566
true
[ "halide", "metallic" ]
null
mp-570170
[ "Se", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 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 ]
68
2
[ [ 0.5044710040092468, 0.8170390129089355, 0.6334350109100342 ], [ 0.5120810270309448, 0.34671100974082947, 0.25 ], [ 0.17104999721050262, 0.15003900229930878, 0.05965200066566467 ], [ 0.84996098279953, 0.021011000499129295, 0.05965200066566467 ], [ 0.5044710040092468, 0.8170390129089355, 0.8665649890899658 ], [ 0.3125680088996887, 0.4955289959907532, 0.8665649890899658 ], [ 0.18296100199222565, 0.6874319911003113, 0.6334350109100342 ], [ 0.4955289959907532, 0.18296100199222565, 0.13343499600887299 ], [ 0.34671100974082947, 0.834630012512207, 0.75 ], [ 0.9789890050888062, 0.8289499878883362, 0.05965200066566467 ], [ 0.6532890200614929, 0.16537000238895416, 0.25 ], [ 0.16537000238895416, 0.5120810270309448, 0.75 ], [ 0.84996098279953, 0.021011000499129295, 0.4403479993343353 ], [ 0.18296100199222565, 0.6874319911003113, 0.8665649890899658 ], [ 0.021011000499129295, 0.17104999721050262, 0.9403480291366577 ], [ 0.6874319911003113, 0.5044710040092468, 0.3665649890899658 ], [ 0.021011000499129295, 0.17104999721050262, 0.5596519708633423 ], [ 0.6874319911003113, 0.5044710040092468, 0.13343499600887299 ], [ 0.8289499878883362, 0.84996098279953, 0.9403480291366577 ], [ 0.8170390129089355, 0.3125680088996887, 0.3665649890899658 ], [ 0.15003900229930878, 0.9789890050888062, 0.9403480291366577 ], [ 0.9789890050888062, 0.8289499878883362, 0.4403479993343353 ], [ 0.4955289959907532, 0.18296100199222565, 0.3665649890899658 ], [ 0.17104999721050262, 0.15003900229930878, 0.4403479993343353 ], [ 0.3125680088996887, 0.4955289959907532, 0.6334350109100342 ], [ 0.8289499878883362, 0.84996098279953, 0.5596519708633423 ], [ 0.8170390129089355, 0.3125680088996887, 0.13343499600887299 ], [ 0.834630012512207, 0.48791900277137756, 0.25 ], [ 0.15003900229930878, 0.9789890050888062, 0.5596519708633423 ], [ 0.48791900277137756, 0.6532890200614929, 0.75 ], [ 0.6244009733200073, 0.6274719834327698, 0.8561090230941772 ], [ 0.3270699977874756, 0.2916809916496277, 0.5480589866638184 ], [ 0.9969289898872375, 0.6244009733200073, 0.14389100670814514 ], [ 0.6274719834327698, 0.003071000101044774, 0.35610899329185486 ], [ 0, 0, 0.8388130068778992 ], [ 0.038120001554489136, 0.6960480213165283, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.03188300132751465 ], [ 0, 0, 0.33881300687789917 ], [ 0.2916809916496277, 0.9646109938621521, 0.04805900156497955 ], [ 0.3420720100402832, 0.038120001554489136, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.9681169986724854 ], [ 0.9646109938621521, 0.6729300022125244, 0.9519410133361816 ], [ 0.6729300022125244, 0.7083190083503723, 0.04805900156497955 ], [ 0.7083190083503723, 0.0353889986872673, 0.5480589866638184 ], [ 0.6960480213165283, 0.6579279899597168, 0.25 ], [ 0.0353889986872673, 0.3270699977874756, 0.04805900156497955 ], [ 0.7083190083503723, 0.0353889986872673, 0.9519410133361816 ], [ 0.003071000101044774, 0.3755989968776703, 0.6438909769058228 ], [ 0.3755989968776703, 0.37252798676490784, 0.14389100670814514 ], [ 0.3755989968776703, 0.37252798676490784, 0.35610899329185486 ], [ 0.30395200848579407, 0.3420720100402832, 0.75 ], [ 0.0353889986872673, 0.3270699977874756, 0.45194101333618164 ], [ 0.3270699977874756, 0.2916809916496277, 0.9519410133361816 ], [ 0.3333333432674408, 0.6666666865348816, 0.5318830013275146 ], [ 0.003071000101044774, 0.3755989968776703, 0.8561090230941772 ], [ 0.9969289898872375, 0.6244009733200073, 0.35610899329185486 ], [ 0.6244009733200073, 0.6274719834327698, 0.6438909769058228 ], [ 0.6729300022125244, 0.7083190083503723, 0.45194101333618164 ], [ 0.37252798676490784, 0.9969289898872375, 0.8561090230941772 ], [ 0.9618800282478333, 0.30395200848579407, 0.25 ], [ 0.2916809916496277, 0.9646109938621521, 0.45194101333618164 ], [ 0, 0, 0.16118699312210083 ], [ 0.6666666865348816, 0.3333333432674408, 0.46811699867248535 ], [ 0.9646109938621521, 0.6729300022125244, 0.5480589866638184 ], [ 0.6579279899597168, 0.9618800282478333, 0.75 ], [ 0.6274719834327698, 0.003071000101044774, 0.14389100670814514 ], [ 0, 0, 0.6611869931221008 ], [ 0.37252798676490784, 0.9969289898872375, 0.6438909769058228 ] ]
{ "a": 9.629318237304688, "b": 9.629318237304688, "c": 19.85199546813965, "alpha": 90, "beta": 90, "gamma": 120 }
176
Mo15Se19
hard_negative
false
null
0
0.063813
-0.56481
true
[ "metallic" ]
null
mp-582011
[ "Cl", "Ce" ]
[ 58, 58, 17, 17, 17, 17, 17, 17 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.9146204590797424, 0.6112852096557617, 0.25 ], [ 0.08537954837083817, 0.3887147605419159, 0.75 ], [ 0.6112852096557617, 0.6966647505760193, 0.75 ], [ 0.3887147605419159, 0.3033352196216583, 0.25 ], [ 0.3033352196216583, 0.9146204590797424, 0.75 ], [ 0.6966647505760193, 0.08537954837083817, 0.25 ] ]
{ "a": 7.504530429840088, "b": 7.504530429840088, "c": 4.298017501831055, "alpha": 90, "beta": 90, "gamma": 120 }
176
CeCl3
hard_negative
false
null
0.0111
0
-2.567102
false
[ "halide" ]
null
mp-583712
[ "N", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
42
2
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{ "a": 12.526082038879395, "b": 12.526082038879395, "c": 8.0914306640625, "alpha": 90, "beta": 90, "gamma": 120 }
176
Si3N4
general_inorganic
false
null
2.5275
0.634883
-0.68606
false
null
null
mp-638048
[ "Se", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
40
2
[ [ 0.35631099343299866, 0.5168889760971069, 0.9387689828872681 ], [ 0.17850300669670105, 0.4977859854698181, 0.75 ], [ 0.4831109941005707, 0.8394219875335693, 0.5612310171127319 ], [ 0.16057799756526947, 0.643688976764679, 0.9387689828872681 ], [ 0.8394219875335693, 0.35631099343299866, 0.06123099848628044 ], [ 0.4831109941005707, 0.8394219875335693, 0.9387689828872681 ], [ 0.5168889760971069, 0.16057799756526947, 0.43876901268959045 ], [ 0.5022140145301819, 0.6807169914245605, 0.75 ], [ 0.643688976764679, 0.4831109941005707, 0.43876901268959045 ], [ 0.643688976764679, 0.4831109941005707, 0.06123099848628044 ], [ 0.4977859854698181, 0.31928300857543945, 0.25 ], [ 0.35631099343299866, 0.5168889760971069, 0.5612310171127319 ], [ 0.31928300857543945, 0.8214970231056213, 0.75 ], [ 0.5168889760971069, 0.16057799756526947, 0.06123099848628044 ], [ 0.8394219875335693, 0.35631099343299866, 0.43876901268959045 ], [ 0.6807169914245605, 0.17850300669670105, 0.25 ], [ 0.8214970231056213, 0.5022140145301819, 0.25 ], [ 0.16057799756526947, 0.643688976764679, 0.5612310171127319 ], [ 0.3333333432674408, 0.6666666865348816, 0.1021919995546341 ], [ 0.6666666865348816, 0.3333333432674408, 0.8978080153465271 ], [ 0.04049700126051903, 0.33339500427246094, 0.9217360019683838 ], [ 0.9937999844551086, 0.36375701427459717, 0.25 ], [ 0.7071020007133484, 0.04049700126051903, 0.4217360019683838 ], [ 0.9595029950141907, 0.6666049957275391, 0.4217360019683838 ], [ 0.04049700126051903, 0.33339500427246094, 0.5782639980316162 ], [ 0.33339500427246094, 0.2928979992866516, 0.07826399803161621 ], [ 0.33339500427246094, 0.2928979992866516, 0.4217360019683838 ], [ 0.6300430297851562, 0.9937999844551086, 0.75 ], [ 0.36995700001716614, 0.006200000178068876, 0.25 ], [ 0.006200000178068876, 0.6362429857254028, 0.75 ], [ 0.2928979992866516, 0.9595029950141907, 0.5782639980316162 ], [ 0.2928979992866516, 0.9595029950141907, 0.9217360019683838 ], [ 0.9595029950141907, 0.6666049957275391, 0.07826399803161621 ], [ 0.36375701427459717, 0.36995700001716614, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.6021919846534729 ], [ 0.6666049957275391, 0.7071020007133484, 0.5782639980316162 ], [ 0.6666049957275391, 0.7071020007133484, 0.9217360019683838 ], [ 0.7071020007133484, 0.04049700126051903, 0.07826399803161621 ], [ 0.6362429857254028, 0.6300430297851562, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.3978079855442047 ] ]
{ "a": 9.546662330627441, "b": 9.546662330627441, "c": 12.291014671325684, "alpha": 90, "beta": 90, "gamma": 120 }
176
Mo9Se11
hard_negative
false
null
0
0.065164
-0.553534
true
[ "metallic" ]
null
mp-642855
[ "Mg", "Ge" ]
[ 12, 12, 12, 12, 12, 12, 32, 32 ]
8
2
[ [ 0.712556004524231, 0.08506900072097778, 0.25 ], [ 0.9149309992790222, 0.6274870038032532, 0.25 ], [ 0.3725129961967468, 0.28744399547576904, 0.25 ], [ 0.28744399547576904, 0.9149309992790222, 0.75 ], [ 0.08506900072097778, 0.3725129961967468, 0.75 ], [ 0.6274870038032532, 0.712556004524231, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 6.952656269073486, "b": 6.952656269073486, "c": 4.252652168273926, "alpha": 90, "beta": 90, "gamma": 120 }
176
Mg3Ge
hard_negative
false
null
0
0.141869
-0.116054
true
[ "metallic" ]
null
mp-643067
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 12, 12, 50, 50 ]
8
2
[ [ 0.8421163558959961, 0.6687396764755249, 0.75 ], [ 0.3312603235244751, 0.17337666451931, 0.75 ], [ 0.8266233205795288, 0.1578836739063263, 0.75 ], [ 0.1578836739063263, 0.3312603235244751, 0.25 ], [ 0.6687396764755249, 0.8266233205795288, 0.25 ], [ 0.17337666451931, 0.8421163558959961, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 6.328882217407227, "b": 6.328882217407227, "c": 5.269493103027344, "alpha": 90, "beta": 90, "gamma": 120 }
176
Mg3Sn
hard_negative
false
null
0
0.036174
-0.08915
true
[ "metallic" ]
null
mp-646059
[ "C", "Cl" ]
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192
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{ "a": 13.060930252075195, "b": 13.060930252075195, "c": 18.770566940307617, "alpha": 90, "beta": 90, "gamma": 120 }
176
C13Cl3
general_inorganic
false
null
2.1018
0.236269
0.197431
false
[ "halide" ]
null
mp-680184
[ "Se", "Ta" ]
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{ "a": 12.572449684143066, "b": 12.572449684143066, "c": 27.353532791137695, "alpha": 90, "beta": 90, "gamma": 120 }
176
TaSe2
hard_negative
false
null
0
0.009263
-0.922791
true
[ "metallic" ]
null
mp-723463
[ "O", "La" ]
[ 57, 57, 8, 8, 8, 8, 8, 8 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.5912365317344666, 0.7527865171432495, 0.75 ], [ 0.16155000030994415, 0.40876346826553345, 0.75 ], [ 0.2472134530544281, 0.838450014591217, 0.75 ], [ 0.40876346826553345, 0.2472134530544281, 0.25 ], [ 0.838450014591217, 0.5912365317344666, 0.25 ], [ 0.7527865171432495, 0.16155000030994415, 0.25 ] ]
{ "a": 5.4293036460876465, "b": 5.4293036460876465, "c": 4.5290021896362305, "alpha": 90, "beta": 90, "gamma": 120 }
176
LaO3
general_inorganic
false
null
0.6061
0.392235
-2.030221
false
[ "oxide" ]
null
mp-799
[ "S", "V" ]
[ 23, 23, 23, 23, 23, 23, 16, 16, 16, 16, 16, 16, 16, 16 ]
14
2
[ [ 0.5113370418548584, 0.8837013244628906, 0.75 ], [ 0.6276357769966125, 0.5113370418548584, 0.25 ], [ 0.8837013244628906, 0.37236425280570984, 0.25 ], [ 0.11629869043827057, 0.6276357769966125, 0.75 ], [ 0.37236425280570984, 0.4886629283428192, 0.75 ], [ 0.4886629283428192, 0.11629869043827057, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6538069844245911, 0.7054776549339294, 0.75 ], [ 0.9483293294906616, 0.6538069844245911, 0.25 ], [ 0.7054776549339294, 0.05167064815759659, 0.25 ], [ 0.29452237486839294, 0.9483293294906616, 0.75 ], [ 0.34619301557540894, 0.29452237486839294, 0.25 ], [ 0.05167064815759659, 0.34619301557540894, 0.75 ] ]
{ "a": 9.078150749206543, "b": 9.078150749206543, "c": 3.245824098587036, "alpha": 90, "beta": 90, "gamma": 120 }
176
V3S4
hard_negative
false
null
0
0.05697
-1.300098
true
[ "sulfide", "metallic" ]
null
mp-9227
[ "Ti", "Se" ]
[ 22, 22, 22, 22, 22, 22, 34, 34, 34, 34, 34, 34, 34, 34 ]
14
2
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{ "a": 9.901155471801758, "b": 9.901155471801758, "c": 3.576321840286255, "alpha": 90, "beta": 90, "gamma": 120 }
176
Ti3Se4
hard_negative
false
null
0
0
-1.483434
true
[ "metallic" ]
null
mp-988
[ "N", "Si" ]
[ 14, 14, 14, 14, 14, 14, 7, 7, 7, 7, 7, 7, 7, 7 ]
14
2
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{ "a": 7.604544639587402, "b": 7.604544639587402, "c": 2.9051990509033203, "alpha": 90, "beta": 90, "gamma": 120 }
176
Si3N4
general_inorganic
false
null
4.2503
0
-1.320943
false
null
null
mp-1080864
[ "Se", "Ce" ]
[ 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 ]
36
2
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{ "a": 21.345876693725586, "b": 21.345876693725586, "c": 6.100854873657227, "alpha": 90, "beta": 90, "gamma": 120 }
177
CeSe2
general_inorganic
false
null
0.4771
0.620727
-1.318401
false
null
null
mp-554498
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
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{ "a": 13.160408020019531, "b": 13.160408020019531, "c": 3.8890159130096436, "alpha": 90, "beta": 90, "gamma": 120 }
177
SiO2
general_inorganic
false
null
0.5051
0.890916
-2.381915
false
[ "oxide", "silicate" ]
null
mp-1212499
[ "Hf", "Ir" ]
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48
2
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{ "a": 7.867856025695801, "b": 7.867856025695801, "c": 16.90376853942871, "alpha": 90, "beta": 90, "gamma": 120 }
178
Hf5Ir3
hard_negative
false
null
0
0
-0.824097
true
[ "metallic" ]
null
mp-1257168
[ "O", "Si" ]
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180
2
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{ "a": 12.084885597229004, "b": 12.084885597229004, "c": 29.96061897277832, "alpha": 90, "beta": 90, "gamma": 120 }
178
SiO2
general_inorganic
false
null
5.5917
0.02873
-3.244101
false
[ "oxide", "silicate" ]
null
mp-18536
[ "F", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 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": 5.02700138092041, "b": 5.02700138092041, "c": 15.278970718383789, "alpha": 90, "beta": 90, "gamma": 120 }
178
AgF3
general_inorganic
false
null
0.2085
0
-1.128947
false
[ "halide" ]
null
mp-30749
[ "Zr", "Ir" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
48
2
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{ "a": 7.945451259613037, "b": 7.945451259613037, "c": 17.165996551513672, "alpha": 90, "beta": 90, "gamma": 120 }
178
Zr5Ir3
hard_negative
false
null
0
0
-0.858642
true
[ "metallic" ]
null
mp-942
[ "F", "Au" ]
[ 79, 79, 79, 79, 79, 79, 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": 5.056490421295166, "b": 5.056490421295166, "c": 16.526033401489258, "alpha": 90, "beta": 90, "gamma": 120 }
178
AuF3
general_inorganic
false
null
1.5542
0
-1.101982
false
[ "halide" ]
null
mp-554243
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
18
2
[ [ 0.5338583588600159, 0.7669292092323303, 0.4166666567325592 ], [ 0.46614164113998413, 0.23307082056999207, 0.9166666865348816 ], [ 0.23307082056999207, 0.46614164113998413, 0.75 ], [ 0.7669292092323303, 0.23307082056999207, 0.5833333134651184 ], [ 0.7669292092323303, 0.5338583588600159, 0.25 ], [ 0.23307082056999207, 0.7669292092323303, 0.0833333358168602 ], [ 0.6123260259628296, 0.3876739740371704, 0.0833333358168602 ], [ 0, 0.68289715051651, 0.1666666716337204 ], [ 0.7753479480743408, 0.3876739740371704, 0.4166666567325592 ], [ 0.68289715051651, 0.68289715051651, 0.3333333432674408 ], [ 0.3171028792858124, 0.3171028792858124, 0.8333333134651184 ], [ 0.6123260259628296, 0.22465208172798157, 0.75 ], [ 0.22465208172798157, 0.6123260259628296, 0.9166666865348816 ], [ 0.3171028792858124, 0, 0 ], [ 0, 0.3171028792858124, 0.6666666865348816 ], [ 0.3876739740371704, 0.7753479480743408, 0.25 ], [ 0.3876739740371704, 0.6123260259628296, 0.5833333134651184 ], [ 0.68289715051651, 0, 0.5 ] ]
{ "a": 7.30055046081543, "b": 7.30055046081543, "c": 7.005123615264893, "alpha": 90, "beta": 90, "gamma": 120 }
179
SiO2
general_inorganic
false
null
5.627
0.016906
-3.255925
false
[ "oxide", "silicate" ]
null
mp-1080370
[ "Se", "Ce" ]
[ 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 ]
48
2
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{ "a": 8.727435111999512, "b": 19.166242599487305, "c": 19.299617767333984, "alpha": 90, "beta": 90, "gamma": 90 }
18
CeSe2
general_inorganic
false
null
0.9448
0.524514
-1.414614
false
null
null
mp-1227708
[ "Ca", "Sb" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
54
2
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{ "a": 11.33968734741211, "b": 12.311454772949219, "c": 12.317754745483398, "alpha": 90, "beta": 90, "gamma": 90 }
18
Ca16Sb11
hard_negative
false
null
0
0
-1.104081
true
[ "metallic" ]
null
mp-1227931
[ "Sb", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
54
2
[ [ 0.001070959959179163, 0.792770504951477, 0.08843959867954254 ], [ 0.9989290237426758, 0.29277050495147705, 0.41156038641929626 ], [ 0.001070959959179163, 0.20722949504852295, 0.9115604162216187 ], [ 0.9989290237426758, 0.707229495048523, 0.5884395837783813 ], [ 0.9983397126197815, 0.08872584253549576, 0.20701149106025696 ], [ 0.0016602900577709079, 0.5887258648872375, 0.29298850893974304 ], [ 0.9983397126197815, 0.9112741351127625, 0.7929885387420654 ], [ 0.0016602900577709079, 0.41127416491508484, 0.7070114612579346 ], [ 0.5006848573684692, 0.6340339183807373, 0.13380354642868042 ], [ 0.4993151128292084, 0.1340339034795761, 0.3661964535713196 ], [ 0.5006848573684692, 0.3659661114215851, 0.8661964535713196 ], [ 0.4993151128292084, 0.8659660816192627, 0.6338035464286804 ], [ 0.8525009155273438, 0.5, 0 ], [ 0.14749909937381744, 0, 0.5 ], [ 0.70672607421875, 0.9261853098869324, 0.20872460305690765 ], [ 0.2932738959789276, 0.42618528008461, 0.29127541184425354 ], [ 0.70672607421875, 0.07381471246480942, 0.7912753820419312 ], [ 0.2932738959789276, 0.5738146901130676, 0.7087246179580688 ], [ 0.2928762435913086, 0.20778660476207733, 0.07351861149072647 ], [ 0.7071237564086914, 0.7077866196632385, 0.4264813959598541 ], [ 0.2928762435913086, 0.7922133803367615, 0.9264813661575317 ], [ 0.7071237564086914, 0.2922133803367615, 0.5735186338424683 ], [ 0.20916549861431122, 0.5, 0 ], [ 0.7908344864845276, 0, 0.5 ], [ 0.6884509325027466, 0.5691137909889221, 0.7046651840209961 ], [ 0.3115490674972534, 0.06911376863718033, 0.7953348159790039 ], [ 0.6884509325027466, 0.43088623881340027, 0.2953347861766815 ], [ 0.3115490674972534, 0.9308862090110779, 0.2046651989221573 ], [ 0.31767478585243225, 0.6997316479682922, 0.43212786316871643 ], [ 0.6823251843452454, 0.19973163306713104, 0.06787213683128357 ], [ 0.31767478585243225, 0.30026838183403015, 0.567872166633606 ], [ 0.6823251843452454, 0.8002683520317078, 0.932127833366394 ], [ 0.7663086652755737, 0.6680986285209656, 0.1666901707649231 ], [ 0.23369136452674866, 0.1680985987186432, 0.3333098292350769 ], [ 0.7663086652755737, 0.3319014012813568, 0.8333098292350769 ], [ 0.23369136452674866, 0.8319013714790344, 0.6666901707649231 ], [ 0.9693248867988586, 0.8564578890800476, 0.3561328947544098 ], [ 0.030675139278173447, 0.35645791888237, 0.1438671201467514 ], [ 0.9693248867988586, 0.1435420960187912, 0.6438671350479126 ], [ 0.030675139278173447, 0.6435421109199524, 0.8561328649520874 ], [ 0.2365812361240387, 0.6791595220565796, 0.1808972954750061 ], [ 0.7634187936782837, 0.17915953695774078, 0.3191027045249939 ], [ 0.2365812361240387, 0.3208404779434204, 0.8191027045249939 ], [ 0.7634187936782837, 0.8208404779434204, 0.6808972954750061 ], [ 0.5108814239501953, 0.8757175803184509, 0.3759082555770874 ], [ 0.4891185760498047, 0.3757175803184509, 0.124091736972332 ], [ 0.5108814239501953, 0.12428242713212967, 0.6240917444229126 ], [ 0.4891185760498047, 0.6242824196815491, 0.8759082555770874 ], [ 0.8516850471496582, 0.5, 0.5 ], [ 0.1483149528503418, 0, 0 ], [ 0.15255500376224518, 0.5, 0.5 ], [ 0.847445011138916, 0, 0 ], [ 0.5032410025596619, 0.5, 0.5 ], [ 0.49675896763801575, 0, 0 ] ]
{ "a": 11.760648727416992, "b": 12.719627380371094, "c": 12.741164207458496, "alpha": 90, "beta": 90, "gamma": 90 }
18
Eu16Sb11
hard_negative
false
null
0
0
-1.091549
true
[ "metallic" ]
null
mp-2503
[ "Se", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 34, 34, 34, 34, 34, 34, 34, 34 ]
22
2
[ [ 0.6612553596496582, 0.8742649555206299, 0.13251085579395294 ], [ 0.6612553596496582, 0.1257350593805313, 0.8674891591072083 ], [ 0.3387446403503418, 0.3742649257183075, 0.36748915910720825 ], [ 0.3387446403503418, 0.6257350444793701, 0.6325108408927917 ], [ 0.3228037655353546, 0, 0.5 ], [ 0.677196204662323, 0.5, 0 ], [ 0.006286370102316141, 0.9138038754463196, 0.726008951663971 ], [ 0.006286370102316141, 0.08619610965251923, 0.27399104833602905 ], [ 0.9937136173248291, 0.4138038754463196, 0.773991048336029 ], [ 0.9937136173248291, 0.5861961245536804, 0.22600893676280975 ], [ 0.3509024977684021, 0.8103704452514648, 0.9171032905578613 ], [ 0.3509024977684021, 0.18962955474853516, 0.08289670199155807 ], [ 0.6490975022315979, 0.31037044525146484, 0.5828967094421387 ], [ 0.6490975022315979, 0.6896295547485352, 0.41710329055786133 ], [ 0.00006934999692020938, 0, 0 ], [ 0.9999306797981262, 0.5, 0.5 ], [ 0.1691887229681015, 0.5, 0 ], [ 0.8308112621307373, 0, 0.5 ], [ 0.6839132308959961, 0.674910306930542, 0.7801432013511658 ], [ 0.6839132308959961, 0.3250896632671356, 0.21985676884651184 ], [ 0.3160867393016815, 0.17491033673286438, 0.7198567986488342 ], [ 0.3160867393016815, 0.825089693069458, 0.28014323115348816 ] ]
{ "a": 5.308697700500488, "b": 7.037374973297119, "c": 10.365982055664062, "alpha": 90, "beta": 90, "gamma": 90 }
18
Pd7Se4
hard_negative
false
null
0
0
-0.300689
true
[ "metallic" ]
null
mp-530036
[ "S", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
54
2
[ [ 0.25659000873565674, 0.3610459864139557, 0.8795790076255798 ], [ 0.5001459717750549, 0.7503010034561157, 0.8189669847488403 ], [ 0.7328609824180603, 0.12411800026893616, 0.8778030276298523 ], [ 0.01928599923849106, 0.7561209797859192, 0.9385240077972412 ], [ 0.7328609824180603, 0.8758820295333862, 0.12219700217247009 ], [ 0.6289700269699097, 0.5, 0 ], [ 0.01928599923849106, 0.24387900531291962, 0.061475999653339386 ], [ 0.25659000873565674, 0.6389539837837219, 0.12042099982500076 ], [ 0.5001459717750549, 0.24969899654388428, 0.18103300034999847 ], [ 0.2671389877796173, 0.37588199973106384, 0.3778029978275299 ], [ 0.8793789744377136, 0.49584999680519104, 0.25001299381256104 ], [ 0.12062100321054459, 0.9958500266075134, 0.24998700618743896 ], [ 0.4998539984226227, 0.7496989965438843, 0.3189670145511627 ], [ 0.7434099912643433, 0.13895399868488312, 0.37957900762557983 ], [ 0.9807140231132507, 0.7438790202140808, 0.4385240077972412 ], [ 0.7434099912643433, 0.8610460162162781, 0.6204209923744202 ], [ 0.3710300028324127, 0, 0.5 ], [ 0.9807140231132507, 0.2561210095882416, 0.5614759922027588 ], [ 0.2671389877796173, 0.6241179704666138, 0.6221969723701477 ], [ 0.4998539984226227, 0.2503010034561157, 0.6810330152511597 ], [ 0.8793789744377136, 0.5041499733924866, 0.749987006187439 ], [ 0.12062100321054459, 0.004149999935179949, 0.750012993812561 ], [ 0.1800130009651184, 0.6837930083274841, 0.7831950187683105 ], [ 0.4201819896697998, 0.07330799847841263, 0.8309000134468079 ], [ 0.937263011932373, 0.43805500864982605, 0.9099869728088379 ], [ 0.5757840275764465, 0.4260669946670532, 0.8416020274162292 ], [ 0.0565590001642704, 0.07686199992895126, 0.907522976398468 ], [ 0.8182010054588318, 0.8264619708061218, 0.7830259799957275 ], [ 0.695963978767395, 0.18397699296474457, 0.0376800000667572 ], [ 0.695963978767395, 0.8160229921340942, 0.9623200297355652 ], [ 0.937263011932373, 0.5619450211524963, 0.09001299738883972 ], [ 0.3331669867038727, 0.6710010170936584, 0.9606050252914429 ], [ 0.4201819896697998, 0.926692008972168, 0.16910000145435333 ], [ 0.0565590001642704, 0.9231380224227905, 0.09247700124979019 ], [ 0.5757840275764465, 0.5739330053329468, 0.15839800238609314 ], [ 0.3331669867038727, 0.32899901270866394, 0.03939500078558922 ], [ 0.1817989945411682, 0.6735380291938782, 0.2830260097980499 ], [ 0.1800130009651184, 0.31620699167251587, 0.21680499613285065 ], [ 0.42421600222587585, 0.07393299788236618, 0.34160199761390686 ], [ 0.8182010054588318, 0.1735379993915558, 0.21697400510311127 ], [ 0.9434409737586975, 0.42313799262046814, 0.4075230062007904 ], [ 0.5798180103302002, 0.42669200897216797, 0.33090001344680786 ], [ 0.06273700296878815, 0.06194499880075455, 0.4099870026111603 ], [ 0.8199869990348816, 0.8162069916725159, 0.28319498896598816 ], [ 0.6668329834938049, 0.17100100219249725, 0.5393949747085571 ], [ 0.6668329834938049, 0.8289989829063416, 0.4606049954891205 ], [ 0.9434409737586975, 0.5768619775772095, 0.592477023601532 ], [ 0.3040359914302826, 0.6839770078659058, 0.4623199999332428 ], [ 0.42421600222587585, 0.9260669946670532, 0.6583979725837708 ], [ 0.06273700296878815, 0.9380549788475037, 0.5900130271911621 ], [ 0.5798180103302002, 0.573307991027832, 0.6690999865531921 ], [ 0.3040359914302826, 0.31602299213409424, 0.5376799702644348 ], [ 0.1817989945411682, 0.3264620006084442, 0.7169740200042725 ], [ 0.8199869990348816, 0.18379299342632294, 0.7168049812316895 ] ]
{ "a": 8.311637878417969, "b": 8.369311332702637, "c": 16.802894592285156, "alpha": 90, "beta": 90, "gamma": 90 }
18
Tb11S16
hard_negative
false
null
0
0.027452
-2.361444
true
[ "sulfide", "metallic" ]
null
mp-531574
[ "S", "Dy" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
54
2
[ [ 0.7329949736595154, 0.12424600124359131, 0.8774970173835754 ], [ 0.4999000132083893, 0.7497050166130066, 0.8194429874420166 ], [ 0.879306972026825, 0.5046790242195129, 0.7501339912414551 ], [ 0.7427840232849121, 0.8597990274429321, 0.6200420260429382 ], [ 0.5001000165939331, 0.2497050017118454, 0.6805570125579834 ], [ 0.26700499653816223, 0.6242460012435913, 0.6225029826164246 ], [ 0.12069299817085266, 0.0046790000051259995, 0.7498660087585449 ], [ 0.9807599782943726, 0.2558729946613312, 0.5615720152854919 ], [ 0.371271014213562, 0, 0.5 ], [ 0.26700499653816223, 0.3757539987564087, 0.37749698758125305 ], [ 0.9807599782943726, 0.7441269755363464, 0.43842801451683044 ], [ 0.7427840232849121, 0.14020100235939026, 0.37995800375938416 ], [ 0.5001000165939331, 0.7502949833869934, 0.3194429874420166 ], [ 0.879306972026825, 0.49532100558280945, 0.24986599385738373 ], [ 0.7329949736595154, 0.8757539987564087, 0.12250299751758575 ], [ 0.4999000132083893, 0.2502950131893158, 0.1805569976568222 ], [ 0.2572160065174103, 0.6402009725570679, 0.12004200369119644 ], [ 0.12069299817085266, 0.9953209757804871, 0.2501339912414551 ], [ 0.01923999935388565, 0.24412700533866882, 0.06157200038433075 ], [ 0.2572160065174103, 0.35979899764060974, 0.8799579739570618 ], [ 0.01923999935388565, 0.7558730244636536, 0.9384279847145081 ], [ 0.628728985786438, 0.5, 0 ], [ 0.18027499318122864, 0.6852899789810181, 0.7829610109329224 ], [ 0.5753880143165588, 0.42649000883102417, 0.8421369791030884 ], [ 0.5789480209350586, 0.5715439915657043, 0.6680750250816345 ], [ 0.4210520088672638, 0.07154399901628494, 0.8319249749183655 ], [ 0.42461198568344116, 0.9264900088310242, 0.6578630208969116 ], [ 0.18333999812602997, 0.3260909914970398, 0.7173489928245544 ], [ 0.8166599869728088, 0.8260909914970398, 0.7826510071754456 ], [ 0.819724977016449, 0.18528999388217926, 0.7170389890670776 ], [ 0.6668109893798828, 0.17362500727176666, 0.538785994052887 ], [ 0.06103700026869774, 0.9386429786682129, 0.5904549956321716 ], [ 0.06103700026869774, 0.06135699898004532, 0.40954500436782837 ], [ 0.9438210129737854, 0.5764380097389221, 0.5927600264549255 ], [ 0.9438210129737854, 0.4235619902610779, 0.40724000334739685 ], [ 0.6668109893798828, 0.8263750076293945, 0.46121400594711304 ], [ 0.3025110065937042, 0.31537601351737976, 0.5371729731559753 ], [ 0.3025110065937042, 0.6846240162849426, 0.46282699704170227 ], [ 0.18333999812602997, 0.6739090085029602, 0.28265100717544556 ], [ 0.5789480209350586, 0.42845600843429565, 0.33192500472068787 ], [ 0.5753880143165588, 0.5735099911689758, 0.15786300599575043 ], [ 0.42461198568344116, 0.07350999861955643, 0.34213700890541077 ], [ 0.4210520088672638, 0.9284560084342957, 0.16807499527931213 ], [ 0.18027499318122864, 0.31470999121665955, 0.21703900396823883 ], [ 0.819724977016449, 0.8147100210189819, 0.28296101093292236 ], [ 0.8166599869728088, 0.173908993601799, 0.21734899282455444 ], [ 0.6974890232086182, 0.18462400138378143, 0.03717299923300743 ], [ 0.056178998202085495, 0.9235619902610779, 0.09275999665260315 ], [ 0.938962996006012, 0.5613570213317871, 0.09045500308275223 ], [ 0.056178998202085495, 0.07643800228834152, 0.9072399735450745 ], [ 0.938962996006012, 0.4386430084705353, 0.9095450043678284 ], [ 0.6974890232086182, 0.8153759837150574, 0.9628270268440247 ], [ 0.3331890106201172, 0.32637500762939453, 0.03878600150346756 ], [ 0.3331890106201172, 0.6736249923706055, 0.961214005947113 ] ]
{ "a": 8.283352851867676, "b": 8.337967872619629, "c": 16.723127365112305, "alpha": 90, "beta": 90, "gamma": 90 }
18
Dy11S16
hard_negative
false
null
0
0.032011
-2.347541
true
[ "sulfide", "metallic" ]
null
mp-556296
[ "S", "Ba" ]
[ 56, 56, 56, 56, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
16
2
[ [ 0.5127581357955933, 0.5, 0 ], [ 0.48724186420440674, 0, 0.5 ], [ 0.5276695489883423, 0, 0 ], [ 0.4723304212093353, 0.5, 0.5 ], [ 0.9688830375671387, 0.244979590177536, 0.4908950626850128 ], [ 0.9097303152084351, 0.19009536504745483, 0.2919079661369324 ], [ 0.03111697919666767, 0.255020409822464, 0.9908950328826904 ], [ 0.9097303152084351, 0.8099046349525452, 0.7080920338630676 ], [ 0.09026967734098434, 0.6900953650474548, 0.20809203386306763 ], [ 0.47966668009757996, 0.7496934533119202, 0.24827277660369873 ], [ 0.5203332901000977, 0.24969343841075897, 0.25172722339630127 ], [ 0.47966668009757996, 0.25030654668807983, 0.7517272233963013 ], [ 0.03111697919666767, 0.7449795603752136, 0.009104950353503227 ], [ 0.5203332901000977, 0.7503065466880798, 0.7482727766036987 ], [ 0.9688830375671387, 0.7550204396247864, 0.5091049671173096 ], [ 0.09026967734098434, 0.30990463495254517, 0.7919079661369324 ] ]
{ "a": 5.091219425201416, "b": 8.552037239074707, "c": 10.10680103302002, "alpha": 90, "beta": 90, "gamma": 90 }
18
BaS3
general_inorganic
false
null
1.0473
0.043568
-1.390725
false
[ "sulfide" ]
null
mp-684744
[ "N", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 7, 7, 7, 7, 7, 7 ]
18
2
[ [ 0.2672809958457947, 0.1688363403081894, 0.590002715587616 ], [ 0.7672809958457947, 0.3311636745929718, 0.40999728441238403 ], [ 0.2330799698829651, 0.6568735241889954, 0.08287975937128067 ], [ 0.23271900415420532, 0.6688363552093506, 0.40999728441238403 ], [ 0.2697151303291321, 0.6683633327484131, 0.7442204356193542 ], [ 0.7697151303291321, 0.8316366672515869, 0.25577959418296814 ], [ 0.7327190041542053, 0.8311636447906494, 0.590002715587616 ], [ 0.2669200301170349, 0.15687349438667297, 0.9171202182769775 ], [ 0.23028485476970673, 0.16836334764957428, 0.25577959418296814 ], [ 0.7302848696708679, 0.3316366374492645, 0.7442204356193542 ], [ 0.7669200301170349, 0.343126505613327, 0.08287975937128067 ], [ 0.7330799698829651, 0.8431264758110046, 0.9171202182769775 ], [ 0, 0, 0.751567542552948 ], [ 0, 0.5, 0.5830410122871399 ], [ 0.5, 0, 0.4169590175151825 ], [ 0, 0, 0.08086484670639038 ], [ 0.5, 0.5, 0.9191351532936096 ], [ 0.5, 0.5, 0.2484324723482132 ] ]
{ "a": 4.431715488433838, "b": 4.928262233734131, "c": 8.598581314086914, "alpha": 90, "beta": 90, "gamma": 90 }
18
Fe2N
hard_negative
false
null
0
0.057326
-0.152442
true
[ "metallic" ]
null
mp-1015612
[ "N", "Cr" ]
[ 24, 24, 24, 7, 7, 7, 7, 7, 7 ]
9
2
[ [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.593671977519989, 0.1873439997434616, 0 ], [ 0.8126559853553772, 0.4063279926776886, 0.6666666865348816 ], [ 0.593671977519989, 0.4063279926776886, 0.3333333432674408 ], [ 0.4063279926776886, 0.8126559853553772, 0 ], [ 0.1873439997434616, 0.593671977519989, 0.6666666865348816 ], [ 0.4063279926776886, 0.593671977519989, 0.3333333432674408 ] ]
{ "a": 3.961427927017212, "b": 3.961427927017212, "c": 7.763649940490723, "alpha": 90, "beta": 90, "gamma": 120 }
180
CrN2
hard_negative
false
null
0
0.566636
0.067178
true
[ "metallic" ]
null
mp-10711
[ "Si", "V" ]
[ 23, 23, 23, 14, 14, 14, 14, 14, 14 ]
9
2
[ [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.5, 0, 0.5 ], [ 0.8375067710876465, 0.675013542175293, 0.5 ], [ 0.16249322891235352, 0.8375067710876465, 0.8333333134651184 ], [ 0.675013542175293, 0.8375067710876465, 0.1666666716337204 ], [ 0.16249322891235352, 0.32498645782470703, 0.5 ], [ 0.8375067710876465, 0.16249322891235352, 0.8333333134651184 ], [ 0.32498645782470703, 0.16249322891235352, 0.1666666716337204 ] ]
{ "a": 4.534799575805664, "b": 4.534799575805664, "c": 6.3189005851745605, "alpha": 90, "beta": 90, "gamma": 120 }
180
VSi2
hard_negative
false
null
0
0
-0.454547
true
[ "metallic" ]
null
mp-1079810
[ "Sn", "Hf" ]
[ 72, 72, 72, 50, 50, 50, 50, 50, 50 ]
9
2
[ [ 0.5, 0.5, 0.3333333432674408 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0.6666666865348816 ], [ 0.1675167977809906, 0.832483172416687, 0.3333333432674408 ], [ 0.1675167977809906, 0.3350335955619812, 0 ], [ 0.6649664044380188, 0.832483172416687, 0.6666666865348816 ], [ 0.832483172416687, 0.1675167977809906, 0.3333333432674408 ], [ 0.832483172416687, 0.6649664044380188, 0 ], [ 0.3350335955619812, 0.1675167977809906, 0.6666666865348816 ] ]
{ "a": 5.498786449432373, "b": 5.498786449432373, "c": 7.642523765563965, "alpha": 90, "beta": 90, "gamma": 120 }
180
HfSn2
hard_negative
false
null
0
0.001126
-0.261272
true
[ "metallic" ]
null
mp-1080351
[ "Se", "Ce" ]
[ 58, 58, 58, 34, 34, 34, 34, 34, 34 ]
9
2
[ [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.7684370279312134, 0.536873996257782, 0 ], [ 0.463126003742218, 0.231563001871109, 0.6666666865348816 ], [ 0.7684370279312134, 0.231563001871109, 0.3333333432674408 ], [ 0.231563001871109, 0.463126003742218, 0 ], [ 0.536873996257782, 0.7684370279312134, 0.6666666865348816 ], [ 0.231563001871109, 0.7684370279312134, 0.3333333432674408 ] ]
{ "a": 8.705883979797363, "b": 8.705883979797363, "c": 9.55112075805664, "alpha": 90, "beta": 90, "gamma": 120 }
180
CeSe2
general_inorganic
false
null
0.9211
0.561161
-1.377967
false
null
null
mp-1084800
[ "V", "Ge" ]
[ 23, 23, 23, 32, 32, 32, 32, 32, 32 ]
9
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0.6666666865348816 ], [ 0.5, 0.5, 0.3333333432674408 ], [ 0.8339391946792603, 0.6678783297538757, 0 ], [ 0.33212167024612427, 0.16606083512306213, 0.6666666865348816 ], [ 0.8339391946792603, 0.16606083512306213, 0.3333333432674408 ], [ 0.16606083512306213, 0.33212167024612427, 0 ], [ 0.6678783297538757, 0.8339391946792603, 0.6666666865348816 ], [ 0.16606083512306213, 0.8339391946792603, 0.3333333432674408 ] ]
{ "a": 4.77422571182251, "b": 4.77422571182251, "c": 6.584024429321289, "alpha": 90, "beta": 90, "gamma": 120 }
180
VGe2
hard_negative
false
null
0
0.032563
-0.168534
true
[ "metallic" ]
null
mp-1222
[ "Si", "Cr" ]
[ 24, 24, 24, 14, 14, 14, 14, 14, 14 ]
9
2
[ [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.5, 0, 0.5 ], [ 0.833836019039154, 0.6676719784736633, 0.5 ], [ 0.16616399586200714, 0.833836019039154, 0.8333333134651184 ], [ 0.6676719784736633, 0.833836019039154, 0.1666666716337204 ], [ 0.16616399586200714, 0.3323279917240143, 0.5 ], [ 0.833836019039154, 0.16616399586200714, 0.8333333134651184 ], [ 0.3323279917240143, 0.16616399586200714, 0.1666666716337204 ] ]
{ "a": 4.410490036010742, "b": 4.410490036010742, "c": 6.370761871337891, "alpha": 90, "beta": 90, "gamma": 120 }
180
CrSi2
general_inorganic
false
null
0.3639
0.012953
-0.244049
false
null
null
mp-2137
[ "Mg", "Ni" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 28, 28, 28, 28, 28, 28 ]
18
2
[ [ 0.5, 0, 0.11605651676654816 ], [ 0.5, 0.5, 0.44938984513282776 ], [ 0, 0.5, 0.7827231884002686 ], [ 0.5, 0, 0.883943498134613 ], [ 0.5, 0.5, 0.21727681159973145 ], [ 0, 0.5, 0.5506101250648499 ], [ 0.16426371037960052, 0.32852742075920105, 0 ], [ 0.8357362747192383, 0.16426371037960052, 0.3333333432674408 ], [ 0.32852742075920105, 0.16426371037960052, 0.6666666865348816 ], [ 0.6714725494384766, 0.8357362747192383, 0.6666666865348816 ], [ 0.16426371037960052, 0.8357362747192383, 0.3333333432674408 ], [ 0.8357362747192383, 0.6714725494384766, 0 ], [ 0, 0, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0, 0, 0.8333333134651184 ], [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0.8333333134651184 ] ]
{ "a": 5.151143550872803, "b": 5.151143550872803, "c": 13.071141242980957, "alpha": 90, "beta": 90, "gamma": 120 }
180
Mg2Ni
hard_negative
false
null
0
0
-0.153034
true
[ "metallic" ]
null
mp-2478
[ "Si", "Nb" ]
[ 41, 41, 41, 14, 14, 14, 14, 14, 14 ]
9
2
[ [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.5, 0, 0.5 ], [ 0.8418430089950562, 0.6836860179901123, 0.5 ], [ 0.15815699100494385, 0.8418430089950562, 0.8333333134651184 ], [ 0.6836860179901123, 0.8418430089950562, 0.1666666716337204 ], [ 0.15815699100494385, 0.3163139820098877, 0.5 ], [ 0.8418430089950562, 0.15815699100494385, 0.8333333134651184 ], [ 0.3163139820098877, 0.15815699100494385, 0.1666666716337204 ] ]
{ "a": 4.806214809417725, "b": 4.806214809417725, "c": 6.586361408233643, "alpha": 90, "beta": 90, "gamma": 120 }
180
NbSi2
hard_negative
false
null
0
0.000286
-0.518399
true
[ "metallic" ]
null
mp-30047
[ "Mo", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 42, 42, 42, 42, 42, 42 ]
18
2
[ [ 0.5, 0, 0.39683887362480164 ], [ 0.5, 0.5, 0.7301722168922424 ], [ 0, 0.5, 0.06350553780794144 ], [ 0.5, 0, 0.6031611561775208 ], [ 0.5, 0.5, 0.9364944696426392 ], [ 0, 0.5, 0.26982778310775757 ], [ 0.1673814356327057, 0.3347628712654114, 0.5 ], [ 0.8326185345649719, 0.1673814356327057, 0.8333333134651184 ], [ 0.3347628712654114, 0.1673814356327057, 0.1666666716337204 ], [ 0.6652371287345886, 0.8326185345649719, 0.1666666716337204 ], [ 0.1673814356327057, 0.8326185345649719, 0.8333333134651184 ], [ 0.8326185345649719, 0.6652371287345886, 0.5 ], [ 0, 0, 0 ], [ 0, 0, 0.3333333432674408 ], [ 0, 0, 0.6666666865348816 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.3333333432674408 ], [ 0, 0.5, 0.6666666865348816 ] ]
{ "a": 5.517221927642822, "b": 5.517221927642822, "c": 14.248261451721191, "alpha": 90, "beta": 90, "gamma": 120 }
180
Sn2Mo
hard_negative
false
null
0
0.060534
0.060534
true
[ "metallic" ]
null
mp-363
[ "Ge", "Nb" ]
[ 41, 41, 41, 32, 32, 32, 32, 32, 32 ]
9
2
[ [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.5, 0, 0.5 ], [ 0.8368425369262695, 0.6736851334571838, 0.5 ], [ 0.16315744817256927, 0.8368425369262695, 0.8333333134651184 ], [ 0.6736851334571838, 0.8368425369262695, 0.1666666716337204 ], [ 0.16315744817256927, 0.32631489634513855, 0.5 ], [ 0.8368425369262695, 0.16315744817256927, 0.8333333134651184 ], [ 0.32631489634513855, 0.16315744817256927, 0.1666666716337204 ] ]
{ "a": 4.98885440826416, "b": 4.98885440826416, "c": 6.784353256225586, "alpha": 90, "beta": 90, "gamma": 120 }
180
NbGe2
hard_negative
false
null
0
0
-0.343359
true
[ "metallic" ]
null
mp-517
[ "Si", "Ta" ]
[ 73, 73, 73, 14, 14, 14, 14, 14, 14 ]
9
2
[ [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.5, 0, 0.5 ], [ 0.8413836359977722, 0.6827672719955444, 0.5 ], [ 0.1586163491010666, 0.8413836359977722, 0.8333333134651184 ], [ 0.6827672719955444, 0.8413836359977722, 0.1666666716337204 ], [ 0.1586163491010666, 0.3172326982021332, 0.5 ], [ 0.8413836359977722, 0.1586163491010666, 0.8333333134651184 ], [ 0.3172326982021332, 0.1586163491010666, 0.1666666716337204 ] ]
{ "a": 4.768626689910889, "b": 4.768626689910889, "c": 6.52140998840332, "alpha": 90, "beta": 90, "gamma": 120 }
180
TaSi2
hard_negative
false
null
0
0.000006
-0.446311
true
[ "metallic" ]
null
mp-558118
[ "Be", "F" ]
[ 4, 4, 4, 9, 9, 9, 9, 9, 9 ]
9
2
[ [ 0, 0.5, 0.6666666865348816 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.3333333432674408 ], [ 0.790630042552948, 0.581260085105896, 0.5 ], [ 0.2093699723482132, 0.790630042552948, 0.8333333134651184 ], [ 0.790630042552948, 0.2093699723482132, 0.8333333134651184 ], [ 0.4187399446964264, 0.2093699723482132, 0.1666666716337204 ], [ 0.581260085105896, 0.790630042552948, 0.1666666716337204 ], [ 0.2093699723482132, 0.4187399446964264, 0.5 ] ]
{ "a": 4.865035533905029, "b": 4.865035533905029, "c": 5.332335472106934, "alpha": 90, "beta": 90, "gamma": 120 }
180
BeF2
general_inorganic
false
null
8.0867
0.000823
-3.550252
false
[ "halide" ]
null
mp-559273
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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": 17.373586654663086, "b": 17.373586654663086, "c": 13.025810241699219, "alpha": 90, "beta": 90, "gamma": 120 }
180
SiO2
general_inorganic
false
null
5.66
0.21529
-3.057542
false
[ "oxide", "silicate" ]
null
mp-6922
[ "O", "Si" ]
[ 14, 14, 14, 8, 8, 8, 8, 8, 8 ]
9
2
[ [ 0, 0.5, 0.6666666865348816 ], [ 0.5, 0.5, 0.3333333432674408 ], [ 0.5, 0, 0 ], [ 0.7913717031478882, 0.5827434062957764, 0.5 ], [ 0.20862828195095062, 0.7913717031478882, 0.8333333134651184 ], [ 0.5827434062957764, 0.7913717031478882, 0.1666666716337204 ], [ 0.20862828195095062, 0.41725656390190125, 0.5 ], [ 0.7913717031478882, 0.20862828195095062, 0.8333333134651184 ], [ 0.41725656390190125, 0.20862828195095062, 0.1666666716337204 ] ]
{ "a": 5.061088562011719, "b": 5.061088562011719, "c": 5.540501594543457, "alpha": 90, "beta": 90, "gamma": 120 }
180
SiO2
general_inorganic
false
null
5.5311
0.009077
-3.263755
false
[ "oxide", "silicate" ]
null
mp-7558
[ "Ge", "Ta" ]
[ 73, 73, 73, 32, 32, 32, 32, 32, 32 ]
9
2
[ [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0, 0.5, 0.1666666716337204 ], [ 0.1637873500585556, 0.3275747001171112, 0.5 ], [ 0.8362126350402832, 0.1637873500585556, 0.8333333134651184 ], [ 0.3275747001171112, 0.1637873500585556, 0.1666666716337204 ], [ 0.6724252700805664, 0.8362126350402832, 0.1666666716337204 ], [ 0.1637873500585556, 0.8362126350402832, 0.8333333134651184 ], [ 0.8362126350402832, 0.6724252700805664, 0.5 ] ]
{ "a": 4.974815845489502, "b": 4.974815845489502, "c": 6.7416181564331055, "alpha": 90, "beta": 90, "gamma": 120 }
180
TaGe2
hard_negative
false
null
0
0.025435
-0.193197
true
[ "metallic" ]
null
mp-8938
[ "Si", "Mo" ]
[ 14, 14, 14, 14, 14, 14, 42, 42, 42 ]
9
2
[ [ 0.16387298703193665, 0.8361270427703857, 0.8333333134651184 ], [ 0.3277459740638733, 0.16387298703193665, 0.1666666716337204 ], [ 0.8361270427703857, 0.6722540259361267, 0.5 ], [ 0.8361270427703857, 0.16387298703193665, 0.8333333134651184 ], [ 0.6722540259361267, 0.8361270427703857, 0.1666666716337204 ], [ 0.16387298703193665, 0.3277459740638733, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ] ]
{ "a": 4.5854716300964355, "b": 4.5854716300964355, "c": 6.5797600746154785, "alpha": 90, "beta": 90, "gamma": 120 }
180
Si2Mo
hard_negative
false
null
0.0936
0.031441
-0.434704
false
null
null
mp-8939
[ "Si", "W" ]
[ 14, 14, 14, 14, 14, 14, 74, 74, 74 ]
9
2
[ [ 0.8363739848136902, 0.6727480292320251, 0.5 ], [ 0.16362600028514862, 0.8363739848136902, 0.8333333134651184 ], [ 0.6727480292320251, 0.8363739848136902, 0.1666666716337204 ], [ 0.16362600028514862, 0.32725200057029724, 0.5 ], [ 0.8363739848136902, 0.16362600028514862, 0.8333333134651184 ], [ 0.32725200057029724, 0.16362600028514862, 0.1666666716337204 ], [ 0, 0.5, 0.1666666716337204 ], [ 0.5, 0.5, 0.8333333134651184 ], [ 0.5, 0, 0.5 ] ]
{ "a": 4.616852283477783, "b": 4.616852283477783, "c": 6.65322208404541, "alpha": 90, "beta": 90, "gamma": 120 }
180
Si2W
hard_negative
false
null
0.0338
0.067845
-0.232044
false
null
null
mp-11191
[ "Si", "Cr" ]
[ 24, 24, 24, 14, 14, 14, 14, 14, 14 ]
9
2
[ [ 0, 0.5, 0.3333333432674408 ], [ 0.5, 0.5, 0.6666666865348816 ], [ 0.5, 0, 0 ], [ 0.8338136672973633, 0.6676273345947266, 0 ], [ 0.16618633270263672, 0.8338136672973633, 0.6666666865348816 ], [ 0.6676273345947266, 0.8338136672973633, 0.3333333432674408 ], [ 0.16618633270263672, 0.33237266540527344, 0 ], [ 0.8338136672973633, 0.16618633270263672, 0.6666666865348816 ], [ 0.33237266540527344, 0.16618633270263672, 0.3333333432674408 ] ]
{ "a": 4.365568161010742, "b": 4.365568161010742, "c": 6.312026023864746, "alpha": 90, "beta": 90, "gamma": 120 }
181
CrSi2
general_inorganic
false
null
0.3639
0.021368
-0.235634
false
null
null
mp-12524
[ "Al", "W" ]
[ 13, 13, 13, 13, 13, 13, 74, 74, 74 ]
9
2
[ [ 0.8314549922943115, 0.662909984588623, 0.5 ], [ 0.16854499280452728, 0.8314549922943115, 0.1666666716337204 ], [ 0.662909984588623, 0.8314549922943115, 0.8333333134651184 ], [ 0.16854499280452728, 0.33708998560905457, 0.5 ], [ 0.8314549922943115, 0.16854499280452728, 0.1666666716337204 ], [ 0.33708998560905457, 0.16854499280452728, 0.8333333134651184 ], [ 0, 0.5, 0.8333333134651184 ], [ 0.5, 0.5, 0.1666666716337204 ], [ 0.5, 0, 0.5 ] ]
{ "a": 4.872868061065674, "b": 4.872868061065674, "c": 6.78679084777832, "alpha": 90, "beta": 90, "gamma": 120 }
181
Al2W
hard_negative
false
null
0
0.093118
-0.058216
true
[ "metallic" ]
null
mp-2675163
[ "N", "W" ]
[ 74, 74, 74, 7, 7, 7, 7, 7, 7 ]
9
2
[ [ 0.5, 0.5, 0.6666666865348816 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0.3333333432674408 ], [ 0.7900696992874146, 0.5801393985748291, 0.5 ], [ 0.4198606312274933, 0.20993031561374664, 0.8333333134651184 ], [ 0.7900696992874146, 0.20993031561374664, 0.1666666716337204 ], [ 0.20993031561374664, 0.7900696992874146, 0.1666666716337204 ], [ 0.5801393985748291, 0.7900696992874146, 0.8333333134651184 ], [ 0.20993031561374664, 0.4198606312274933, 0.5 ] ]
{ "a": 5.86860990524292, "b": 5.86860990524292, "c": 6.4635515213012695, "alpha": 90, "beta": 90, "gamma": 120 }
181
WN2
general_inorganic
false
null
0.815
0.086127
-0.378294
false
null
null
mp-32761
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.5, 0.5, 0.4406913220882416 ], [ 0.5, 0.5, 0.8926420211791992 ], [ 0.5, 0, 0.22597533464431763 ], [ 0.5, 0, 0.7740246653556824 ], [ 0, 0.5, 0.10735800117254257 ], [ 0, 0.5, 0.559308648109436 ], [ 0.831242024898529, 0.6624839901924133, 0 ], [ 0.33751600980758667, 0.16875800490379333, 0.3333333432674408 ], [ 0.831242024898529, 0.16875800490379333, 0.6666666865348816 ], [ 0.16875800490379333, 0.831242024898529, 0.6666666865348816 ], [ 0.6624839901924133, 0.831242024898529, 0.3333333432674408 ], [ 0.16875800490379333, 0.33751600980758667, 0 ] ]
{ "a": 4.532959938049316, "b": 4.532959938049316, "c": 9.566267013549805, "alpha": 90, "beta": 90, "gamma": 120 }
181
SiO
hard_negative
false
null
0
0.407474
-2.047149
true
[ "oxide", "silicate", "metallic" ]
null
mp-557723
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.7722499966621399, 0.5949770212173462, 0.3822263479232788 ], [ 0.5949770212173462, 0.8227270245552063, 0.7155596613883972 ], [ 0.8227270245552063, 0.2277500033378601, 0.048893000930547714 ], [ 0.4050230085849762, 0.1772730052471161, 0.7155596613883972 ], [ 0.1772730052471161, 0.4050230085849762, 0.6177736520767212 ], [ 0.1772730052471161, 0.7722499966621399, 0.048893000930547714 ], [ 0.4050230085849762, 0.2277500033378601, 0.9511070251464844 ], [ 0.5949770212173462, 0.7722499966621399, 0.9511070251464844 ], [ 0.7722499966621399, 0.1772730052471161, 0.2844403386116028 ], [ 0.2277500033378601, 0.8227270245552063, 0.2844403386116028 ], [ 0.8227270245552063, 0.5949770212173462, 0.6177736520767212 ], [ 0.2277500033378601, 0.4050230085849762, 0.3822263479232788 ], [ 0.6246650218963623, 0.8123325109481812, 0.8333333134651184 ], [ 0.18348300457000732, 0.18348300457000732, 0.6666666865348816 ], [ 0.5, 0.5, 0.9703583121299744 ], [ 0.8165169954299927, 0.8165169954299927, 0.6666666865348816 ], [ 0.3937149941921234, 0.6062849760055542, 0.6666666865348816 ], [ 0.7874299883842468, 0.3937149941921234, 0.3333333432674408 ], [ 0.5, 0, 0.30369165539741516 ], [ 0, 0.5, 0.029641667380928993 ], [ 0.18348300457000732, 0, 0 ], [ 0.3753350079059601, 0.18766750395298004, 0.8333333134651184 ], [ 0, 0.18348300457000732, 0.3333333432674408 ], [ 0.6062849760055542, 0.21256999671459198, 0 ], [ 0.8165169954299927, 0, 0 ], [ 0.5, 0.5, 0.36297500133514404 ], [ 0, 0.5, 0.637024998664856 ], [ 0.5, 0, 0.6963083148002625 ], [ 0.21256999671459198, 0.6062849760055542, 0.3333333432674408 ], [ 0.8123325109481812, 0.6246650218963623, 0.5 ], [ 0.18766750395298004, 0.3753350079059601, 0.5 ], [ 0.6062849760055542, 0.3937149941921234, 0.6666666865348816 ], [ 0, 0.8165169954299927, 0.3333333432674408 ], [ 0.3937149941921234, 0.7874299883842468, 0 ], [ 0.8123325109481812, 0.18766750395298004, 0.1666666716337204 ], [ 0.18766750395298004, 0.8123325109481812, 0.1666666716337204 ] ]
{ "a": 6.866243839263916, "b": 6.866243839263916, "c": 13.588059425354004, "alpha": 90, "beta": 90, "gamma": 120 }
181
SiO2
general_inorganic
false
null
3.5601
0.280618
-2.992213
false
[ "oxide", "silicate" ]
null
mp-1017
[ "O", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 8, 8 ]
8
2
[ [ 0, 0.6605668663978577, 0.5 ], [ 0, 0.3394331634044647, 0 ], [ 0.6605668663978577, 0.6605668663978577, 0 ], [ 0.6605668663978577, 0, 0.5 ], [ 0.3394331634044647, 0.3394331634044647, 0.5 ], [ 0.3394331634044647, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 5.649986267089844, "b": 5.649986267089844, "c": 5.193913459777832, "alpha": 90, "beta": 90, "gamma": 120 }
182
Zr3O
hard_negative
false
null
0
0.007424
-1.538736
true
[ "oxide", "metallic" ]
null
mp-1079760
[ "N", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 7, 7 ]
8
2
[ [ 0.3313870131969452, 0, 0.5 ], [ 0, 0.3313870131969452, 0.5 ], [ 0.6686130166053772, 0.6686130166053772, 0.5 ], [ 0.6686130166053772, 0, 0 ], [ 0, 0.6686130166053772, 0 ], [ 0.3313870131969452, 0.3313870131969452, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.136828422546387, "b": 5.136828422546387, "c": 4.792189121246338, "alpha": 90, "beta": 90, "gamma": 120 }
182
Pd3N
hard_negative
false
null
0
0.230785
0.230785
true
[ "metallic" ]
null
mp-1080698
[ "B", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 5, 5 ]
8
2
[ [ 0.3062579929828644, 0, 0.5 ], [ 0, 0.3062579929828644, 0.5 ], [ 0.6937419772148132, 0.6937419772148132, 0.5 ], [ 0.6937419772148132, 0, 0 ], [ 0, 0.6937419772148132, 0 ], [ 0.3062579929828644, 0.3062579929828644, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.733026504516602, "b": 4.733026504516602, "c": 4.3565568923950195, "alpha": 90, "beta": 90, "gamma": 120 }
182
Fe3B
hard_negative
false
null
0
0.261375
0.030755
true
[ "metallic" ]
null
mp-1102877
[ "Pd", "Pr" ]
[ 59, 59, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3222149908542633, 0.3222149908542633, 0.5 ], [ 0.6777849793434143, 0, 0.5 ], [ 0, 0.6777849793434143, 0.5 ], [ 0.6777849793434143, 0.6777849793434143, 0 ], [ 0.3222149908542633, 0, 0 ], [ 0, 0.3222149908542633, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ] ]
{ "a": 5.104624271392822, "b": 5.104624271392822, "c": 9.43055248260498, "alpha": 90, "beta": 90, "gamma": 120 }
182
PrPd5
hard_negative
false
null
0
0.039869
-0.465685
true
[ "metallic" ]
null
mp-1190357
[ "Al", "Sm" ]
[ 62, 62, 62, 62, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.14944499731063843 ], [ 0.3333333432674408, 0.6666666865348816, 0.8505550026893616 ], [ 0.3333333432674408, 0.6666666865348816, 0.6494449973106384 ], [ 0.6666666865348816, 0.3333333432674408, 0.3505550026893616 ], [ 0.3417620062828064, 0, 0 ], [ 0, 0.3417620062828064, 0 ], [ 0.6582379937171936, 0.6582379937171936, 0 ], [ 0.6582379937171936, 0, 0.5 ], [ 0, 0.6582379937171936, 0.5 ], [ 0.3417620062828064, 0.3417620062828064, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8805630207061768 ], [ 0.3333333432674408, 0.6666666865348816, 0.11943700164556503 ], [ 0.3333333432674408, 0.6666666865348816, 0.38056299090385437 ], [ 0.6666666865348816, 0.3333333432674408, 0.6194369792938232 ], [ 0.834801971912384, 0.6696040034294128, 0.75 ], [ 0.33039599657058716, 0.16519799828529358, 0.75 ], [ 0.834801971912384, 0.16519799828529358, 0.75 ], [ 0.16519799828529358, 0.33039599657058716, 0.25 ], [ 0.16519799828529358, 0.834801971912384, 0.25 ], [ 0.6696040034294128, 0.834801971912384, 0.25 ], [ 0, 0, 0.38443300127983093 ], [ 0, 0, 0.6155670285224915 ], [ 0, 0, 0.8844329714775085 ], [ 0, 0, 0.11556699872016907 ] ]
{ "a": 5.448434352874756, "b": 5.448434352874756, "c": 17.855119705200195, "alpha": 90, "beta": 90, "gamma": 120 }
182
SmAl5
hard_negative
false
null
0
0.048398
-0.28123
true
[ "metallic" ]
null
mp-1190767
[ "F", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0.6698830127716064, 0 ], [ 0.33011698722839355, 0.33011698722839355, 0 ], [ 0.6698830127716064, 0, 0 ], [ 0, 0.33011698722839355, 0.5 ], [ 0.6698830127716064, 0.6698830127716064, 0.5 ], [ 0.33011698722839355, 0, 0.5 ], [ 0.33925101161003113, 0.9900090098381042, 0.8346030116081238 ], [ 0.009991000406444073, 0.3492420017719269, 0.8346030116081238 ], [ 0.6507580280303955, 0.6607490181922913, 0.8346030116081238 ], [ 0.3492420017719269, 0.009991000406444073, 0.16539700329303741 ], [ 0.6607490181922913, 0.6507580280303955, 0.16539700329303741 ], [ 0.9900090098381042, 0.33925101161003113, 0.16539700329303741 ], [ 0.6607490181922913, 0.009991000406444073, 0.3346030116081238 ], [ 0.9900090098381042, 0.6507580280303955, 0.3346030116081238 ], [ 0.3492420017719269, 0.33925101161003113, 0.3346030116081238 ], [ 0.6507580280303955, 0.9900090098381042, 0.6653969883918762 ], [ 0.33925101161003113, 0.3492420017719269, 0.6653969883918762 ], [ 0.009991000406444073, 0.6607490181922913, 0.6653969883918762 ], [ 0.6666666865348816, 0.3333333432674408, 0.9771230220794678 ], [ 0.3333333432674408, 0.6666666865348816, 0.022877000272274017 ], [ 0.3333333432674408, 0.6666666865348816, 0.4771229922771454 ], [ 0.6666666865348816, 0.3333333432674408, 0.5228769779205322 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ] ]
{ "a": 7.157001972198486, "b": 7.157001972198486, "c": 7.147110939025879, "alpha": 90, "beta": 90, "gamma": 120 }
182
PrF3
general_inorganic
false
null
5.456
0.165517
-4.271452
false
[ "halide" ]
null
mp-1191157
[ "F", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0.6694669723510742, 0 ], [ 0.3305329978466034, 0.3305329978466034, 0 ], [ 0.6694669723510742, 0, 0 ], [ 0, 0.3305329978466034, 0.5 ], [ 0.6694669723510742, 0.6694669723510742, 0.5 ], [ 0.3305329978466034, 0, 0.5 ], [ 0.3401930034160614, 0.992542028427124, 0.8339539766311646 ], [ 0.007457999978214502, 0.34765100479125977, 0.8339539766311646 ], [ 0.6523489952087402, 0.659807026386261, 0.8339539766311646 ], [ 0.34765100479125977, 0.007457999978214502, 0.16604599356651306 ], [ 0.659807026386261, 0.6523489952087402, 0.16604599356651306 ], [ 0.992542028427124, 0.3401930034160614, 0.16604599356651306 ], [ 0.659807026386261, 0.007457999978214502, 0.33395400643348694 ], [ 0.992542028427124, 0.6523489952087402, 0.33395400643348694 ], [ 0.34765100479125977, 0.3401930034160614, 0.33395400643348694 ], [ 0.6523489952087402, 0.992542028427124, 0.6660460233688354 ], [ 0.3401930034160614, 0.34765100479125977, 0.6660460233688354 ], [ 0.007457999978214502, 0.659807026386261, 0.6660460233688354 ], [ 0.6666666865348816, 0.3333333432674408, 0.9839609861373901 ], [ 0.3333333432674408, 0.6666666865348816, 0.01603900082409382 ], [ 0.3333333432674408, 0.6666666865348816, 0.48396098613739014 ], [ 0.6666666865348816, 0.3333333432674408, 0.5160390138626099 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ] ]
{ "a": 7.113415718078613, "b": 7.113415718078613, "c": 7.082529067993164, "alpha": 90, "beta": 90, "gamma": 120 }
182
NdF3
general_inorganic
false
null
5.6372
0.237574
-4.214792
false
[ "halide" ]
null
mp-1205986
[ "N", "Co" ]
[ 27, 27, 27, 27, 27, 27, 7, 7 ]
8
2
[ [ 0, 0.6763458847999573, 0.5 ], [ 0.3236541152000427, 0.3236541152000427, 0.5 ], [ 0, 0.3236541152000427, 0 ], [ 0.6763458847999573, 0, 0.5 ], [ 0.6763458847999573, 0.6763458847999573, 0 ], [ 0.3236541152000427, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.541672229766846, "b": 4.541672229766846, "c": 4.275536060333252, "alpha": 90, "beta": 90, "gamma": 120 }
182
Co3N
hard_negative
false
null
0
0.159141
0.159141
true
[ "metallic" ]
null
mp-13154
[ "C", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 6, 6 ]
8
2
[ [ 0, 0.6838252544403076, 0.5 ], [ 0, 0.3161747455596924, 0 ], [ 0.6838252544403076, 0.6838252544403076, 0 ], [ 0.6838252544403076, 0, 0.5 ], [ 0.3161747455596924, 0.3161747455596924, 0.5 ], [ 0.3161747455596924, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.661934852600098, "b": 4.661934852600098, "c": 4.31826639175415, "alpha": 90, "beta": 90, "gamma": 120 }
182
Fe3C
hard_negative
false
null
0
0.05636
0.05636
true
[ "metallic" ]
null
mp-1804
[ "N", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 7, 7 ]
8
2
[ [ 0.6783943772315979, 0.6783943772315979, 0 ], [ 0, 0.6783943772315979, 0.5 ], [ 0.6783943772315979, 0, 0.5 ], [ 0.3216056227684021, 0.3216056227684021, 0.5 ], [ 0, 0.3216056227684021, 0 ], [ 0.3216056227684021, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 4.68142032623291, "b": 4.68142032623291, "c": 4.299767017364502, "alpha": 90, "beta": 90, "gamma": 120 }
182
Fe3N
hard_negative
false
null
0
0
-0.157779
true
[ "metallic" ]
null
mp-2011351
[ "F", "Mn" ]
[ 25, 25, 9, 9, 9, 9, 9, 9 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.35962679982185364, 0.35962679982185364, 0 ], [ 0.35962679982185364, 0, 0.5 ], [ 0.6403732299804688, 0.6403732299804688, 0.5 ], [ 0.6403732299804688, 0, 0 ], [ 0, 0.6403732299804688, 0 ], [ 0, 0.35962679982185364, 0.5 ] ]
{ "a": 4.823581218719482, "b": 4.823581218719482, "c": 4.59122896194458, "alpha": 90, "beta": 90, "gamma": 120 }
182
MnF3
hard_negative
false
null
0
0.029108
-2.816022
true
[ "halide", "metallic" ]
null
mp-2033
[ "N", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 7, 7 ]
8
2
[ [ 0, 0.6722354292869568, 0.5 ], [ 0, 0.3277646005153656, 0 ], [ 0.6722354292869568, 0.6722354292869568, 0 ], [ 0.6722354292869568, 0, 0.5 ], [ 0.3277646005153656, 0.3277646005153656, 0.5 ], [ 0.3277646005153656, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 4.5797247886657715, "b": 4.5797247886657715, "c": 4.228914260864258, "alpha": 90, "beta": 90, "gamma": 120 }
182
Ni3N
hard_negative
false
null
0
0.014725
0.014725
true
[ "metallic" ]
null
mp-30337
[ "Al", "W" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 74, 74 ]
12
2
[ [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.33748742938041687, 0.33748742938041687, 0 ], [ 0, 0.33748742938041687, 0.5 ], [ 0.33748742938041687, 0, 0.5 ], [ 0.6625125408172607, 0, 0 ], [ 0, 0.6625125408172607, 0 ], [ 0.6625125408172607, 0.6625125408172607, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 4.863709926605225, "b": 4.863709926605225, "c": 8.832173347473145, "alpha": 90, "beta": 90, "gamma": 120 }
182
Al5W
hard_negative
false
null
0
0
-0.189167
true
[ "metallic" ]
null
mp-559091
[ "O", "Si" ]
[ 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9371258020401001 ], [ 0.6666666865348816, 0.3333333432674408, 0.5628741979598999 ], [ 0.3333333432674408, 0.6666666865348816, 0.0628741979598999 ], [ 0.3333333432674408, 0.6666666865348816, 0.4371258020401001 ], [ 0, 0.42125874757766724, 0 ], [ 0.42125874757766724, 0.42125874757766724, 0.5 ], [ 0.5787412524223328, 0, 0.5 ], [ 0.5787412524223328, 0.5787412524223328, 0 ], [ 0, 0.5787412524223328, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.42125874757766724, 0, 0 ] ]
{ "a": 5.069073677062988, "b": 5.069073677062988, "c": 8.558488845825195, "alpha": 90, "beta": 90, "gamma": 120 }
182
SiO2
general_inorganic
false
null
5.4377
0.011257
-3.261574
false
[ "oxide", "silicate" ]
null
mp-568607
[ "Al", "Mo" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 42, 42 ]
12
2
[ [ 0.6626557111740112, 0, 0 ], [ 0, 0.6626557111740112, 0 ], [ 0.6626557111740112, 0.6626557111740112, 0.5 ], [ 0, 0, 0.75 ], [ 0.3373442590236664, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3373442590236664, 0.3373442590236664, 0 ], [ 0, 0, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0.3373442590236664, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 4.867612361907959, "b": 4.867612361907959, "c": 8.831228256225586, "alpha": 90, "beta": 90, "gamma": 120 }
182
Al5Mo
hard_negative
false
null
0
0
-0.276002
true
[ "metallic" ]
null
mp-9761
[ "O", "Re" ]
[ 75, 75, 8, 8, 8, 8, 8, 8 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0.3730723261833191, 0 ], [ 0.6269276738166809, 0, 0.5 ], [ 0, 0.6269276738166809, 0.5 ], [ 0.3730723261833191, 0, 0 ], [ 0.6269276738166809, 0.6269276738166809, 0 ], [ 0.3730723261833191, 0.3730723261833191, 0.5 ] ]
{ "a": 4.867672443389893, "b": 4.867672443389893, "c": 4.468599796295166, "alpha": 90, "beta": 90, "gamma": 120 }
182
ReO3
hard_negative
false
null
0
0.106826
-2.027663
true
[ "oxide", "metallic" ]
null
mp-1182980
[ "Ag", "I" ]
[ 47, 53 ]
2
2
[ [ 0, 0, 0.9975069761276245 ], [ 0, 0, 0.6724929809570312 ] ]
{ "a": 10.358830451965332, "b": 10.358830451965332, "c": 7.883519172668457, "alpha": 90, "beta": 90, "gamma": 120 }
183
AgI
general_inorganic
false
null
1.8797
0.823621
0.355861
false
[ "halide" ]
null
mp-1216890
[ "Ti", "Ni" ]
[ 22, 22, 22, 28, 28, 28 ]
6
2
[ [ 0, 0, 0.7243469953536987 ], [ 0.6666666865348816, 0.3333333432674408, 0.14724600315093994 ], [ 0.3333333432674408, 0.6666666865348816, 0.14724600315093994 ], [ 0, 0, 0.21423399448394775 ], [ 0.3333333432674408, 0.6666666865348816, 0.6534630060195923 ], [ 0.6666666865348816, 0.3333333432674408, 0.6534630060195923 ] ]
{ "a": 4.503831386566162, "b": 4.503831386566162, "c": 4.7551422119140625, "alpha": 90, "beta": 90, "gamma": 120 }
183
TiNi
hard_negative
false
null
0
0.29646
-0.099395
true
[ "metallic" ]
null
mp-1227946
[ "Ga", "Ba" ]
[ 56, 31, 31 ]
3
2
[ [ 0, 0, 0.9967861175537109 ], [ 0.6666666865348816, 0.3333333432674408, 0.487606942653656 ], [ 0.3333333432674408, 0.6666666865348816, 0.487606942653656 ] ]
{ "a": 4.473476886749268, "b": 4.473476886749268, "c": 5.112518787384033, "alpha": 90, "beta": 90, "gamma": 120 }
183
BaGa2
hard_negative
false
null
0
0.001087
-0.462223
true
[ "metallic" ]
null
mp-680343
[ "Te", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
136
2
[ [ 0.28713491559028625, 0.4281909763813019, 0.6773894429206848 ], [ 0.7145899534225464, 0.2854100167751312, 0.7180964946746826 ], [ 0.5, 0, 0.39682474732398987 ], [ 0.7128651142120361, 0.5718089938163757, 0.6773894429206848 ], [ 0.42534196376800537, 0.5746580362319946, 0.5525650382041931 ], [ 0.7315457463264465, 0.7315457463264465, 0.5994546413421631 ], [ 0.8521198034286499, 0.8521198034286499, 0.8019825220108032 ], [ 0.6666666865348816, 0.3333333432674408, 0.4915015995502472 ], [ 0.1455616056919098, 0.8544384241104126, 0.7595146894454956 ], [ 0.2911232113838196, 0.1455616056919098, 0.7595146894454956 ], [ 0.28713491559028625, 0.8589439392089844, 0.6773894429206848 ], [ 0.3301714062690735, 0.9171101450920105, 0.421424001455307 ], [ 0.8544384241104126, 0.7088767886161804, 0.7595146894454956 ], [ 0.586938738822937, 0.9171101450920105, 0.421424001455307 ], [ 0.4281909763813019, 0.14105607569217682, 0.6773894429206848 ], [ 0.5004400610923767, 0.25022003054618835, 0.4669121503829956 ], [ 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{ "a": 19.571184158325195, "b": 19.571184158325195, "c": 10.700234413146973, "alpha": 90, "beta": 90, "gamma": 120 }
183
Ta21Te13
hard_negative
false
null
0
0
-0.407816
true
[ "metallic" ]
null
mp-1101228
[ "F", "V" ]
[ 23, 23, 23, 23, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
22
2
[ [ 0, 0, 0.8552420139312744 ], [ 0, 0, 0.6518480181694031 ], [ 0, 0, 0.15184800326824188 ], [ 0, 0, 0.3552420139312744 ], [ 0.704945981502533, 0.704945981502533, 0.09351500123739243 ], [ 0, 0.704945981502533, 0.5935149788856506 ], [ 0.29505398869514465, 0.29505398869514465, 0.5935149788856506 ], [ 0.29505398869514465, 0, 0.09351500123739243 ], [ 0.2687329947948456, 0, 0.74515700340271 ], [ 0, 0.29505398869514465, 0.09351500123739243 ], [ 0.3071100115776062, 0, 0.40900498628616333 ], [ 0.704945981502533, 0, 0.5935149788856506 ], [ 0, 0.731266975402832, 0.24515700340270996 ], [ 0, 0.6928899884223938, 0.9090049862861633 ], [ 0.731266975402832, 0, 0.24515700340270996 ], [ 0.6928899884223938, 0, 0.9090049862861633 ], [ 0.6928899884223938, 0.6928899884223938, 0.40900498628616333 ], [ 0.731266975402832, 0.731266975402832, 0.74515700340271 ], [ 0, 0.3071100115776062, 0.40900498628616333 ], [ 0, 0.2687329947948456, 0.74515700340271 ], [ 0.3071100115776062, 0.3071100115776062, 0.9090049862861633 ], [ 0.2687329947948456, 0.2687329947948456, 0.24515700340270996 ] ]
{ "a": 5.159482002258301, "b": 5.159482002258301, "c": 14.418455123901367, "alpha": 90, "beta": 90, "gamma": 120 }
185
V2F9
general_inorganic
false
null
0.6412
0.065016
-2.865299
false
[ "halide" ]
null
mp-1105976
[ "Li", "B" ]
[ 3, 3, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
20
2
[ [ 0, 0, 0.5841550230979919 ], [ 0, 0, 0.08415500074625015 ], [ 0.37152498960494995, 0, 0.3125059902667999 ], [ 0.62847501039505, 0.62847501039505, 0.3125059902667999 ], [ 0, 0.37152498960494995, 0.3125059902667999 ], [ 0.62847501039505, 0, 0.8125060200691223 ], [ 0.37152498960494995, 0.37152498960494995, 0.8125060200691223 ], [ 0, 0.62847501039505, 0.8125060200691223 ], [ 0.5264530181884766, 0.8308219909667969, 0.472555011510849 ], [ 0.3043690025806427, 0.4735470116138458, 0.472555011510849 ], [ 0.16917799413204193, 0.6956310272216797, 0.472555011510849 ], [ 0.6956310272216797, 0.16917799413204193, 0.472555011510849 ], [ 0.8308219909667969, 0.5264530181884766, 0.472555011510849 ], [ 0.4735470116138458, 0.3043690025806427, 0.472555011510849 ], [ 0.4735470116138458, 0.16917799413204193, 0.9725549817085266 ], [ 0.6956310272216797, 0.5264530181884766, 0.9725549817085266 ], [ 0.8308219909667969, 0.3043690025806427, 0.9725549817085266 ], [ 0.3043690025806427, 0.8308219909667969, 0.9725549817085266 ], [ 0.16917799413204193, 0.4735470116138458, 0.9725549817085266 ], [ 0.5264530181884766, 0.6956310272216797, 0.9725549817085266 ] ]
{ "a": 5.742147922515869, "b": 5.742147922515869, "c": 5.011922836303711, "alpha": 90, "beta": 90, "gamma": 120 }
185
LiB9
hard_negative
true
2
0
0.130889
0.016677
true
[ "li", "metallic" ]
null
mp-1190632
[ "N", "Na" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 7, 7, 7, 7, 7, 7 ]
24
2
[ [ 0, 0, 0.20549200475215912 ], [ 0, 0, 0.7054920196533203 ], [ 0.6666666865348816, 0.3333333432674408, 0.26681700348854065 ], [ 0.3333333432674408, 0.6666666865348816, 0.26681700348854065 ], [ 0.3333333432674408, 0.6666666865348816, 0.7668169736862183 ], [ 0.6666666865348816, 0.3333333432674408, 0.7668169736862183 ], [ 0.7156699895858765, 0, 0.9229720234870911 ], [ 0.28433001041412354, 0.28433001041412354, 0.9229720234870911 ], [ 0, 0.7156699895858765, 0.9229720234870911 ], [ 0.28433001041412354, 0, 0.4229719936847687 ], [ 0.7156699895858765, 0.7156699895858765, 0.4229719936847687 ], [ 0, 0.28433001041412354, 0.4229719936847687 ], [ 0.6197230219841003, 0, 0.5652940273284912 ], [ 0.38027700781822205, 0.38027700781822205, 0.5652940273284912 ], [ 0, 0.6197230219841003, 0.5652940273284912 ], [ 0.38027700781822205, 0, 0.06529399752616882 ], [ 0.6197230219841003, 0.6197230219841003, 0.06529399752616882 ], [ 0, 0.38027700781822205, 0.06529399752616882 ], [ 0.6723790168762207, 0, 0.24603000283241272 ], [ 0.3276210129261017, 0.3276210129261017, 0.24603000283241272 ], [ 0, 0.6723790168762207, 0.24603000283241272 ], [ 0.3276210129261017, 0, 0.7460299730300903 ], [ 0.6723790168762207, 0.6723790168762207, 0.7460299730300903 ], [ 0, 0.3276210129261017, 0.7460299730300903 ] ]
{ "a": 7.725874900817871, "b": 7.725874900817871, "c": 7.797623157501221, "alpha": 90, "beta": 90, "gamma": 120 }
185
Na3N
hard_negative
false
null
0
0.263196
0.207542
true
[ "metallic" ]
null
mp-1193566
[ "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
[ [ 0, 0, 0.9551380276679993 ], [ 0, 0, 0.4551379978656769 ], [ 0, 0, 0.6574599742889404 ], [ 0, 0, 0.15746000409126282 ], [ 0.3333333432674408, 0.6666666865348816, 0.9910579919815063 ], [ 0.6666666865348816, 0.3333333432674408, 0.9910579919815063 ], [ 0.6666666865348816, 0.3333333432674408, 0.49105799198150635 ], [ 0.3333333432674408, 0.6666666865348816, 0.49105799198150635 ], [ 0.3333333432674408, 0.6666666865348816, 0.792261004447937 ], [ 0.6666666865348816, 0.3333333432674408, 0.792261004447937 ], [ 0.6666666865348816, 0.3333333432674408, 0.292261004447937 ], [ 0.3333333432674408, 0.6666666865348816, 0.292261004447937 ], [ 0, 0.36870598793029785, 0.8951950073242188 ], [ 0.36870598793029785, 0, 0.8951950073242188 ], [ 0.6312940120697021, 0.6312940120697021, 0.8951950073242188 ], [ 0, 0.6312940120697021, 0.39519500732421875 ], [ 0.6312940120697021, 0, 0.39519500732421875 ], [ 0.36870598793029785, 0.36870598793029785, 0.39519500732421875 ], [ 0, 0.30034199357032776, 0.55206698179245 ], [ 0.30034199357032776, 0, 0.55206698179245 ], [ 0.6996579766273499, 0.6996579766273499, 0.55206698179245 ], [ 0, 0.6996579766273499, 0.052067000418901443 ], [ 0.6996579766273499, 0, 0.052067000418901443 ], [ 0.30034199357032776, 0.30034199357032776, 0.052067000418901443 ], [ 0, 0.6605669856071472, 0.7239900231361389 ], [ 0.6605669856071472, 0, 0.7239900231361389 ], [ 0.3394330143928528, 0.3394330143928528, 0.7239900231361389 ], [ 0, 0.3394330143928528, 0.22398999333381653 ], [ 0.3394330143928528, 0, 0.22398999333381653 ], [ 0.6605669856071472, 0.6605669856071472, 0.22398999333381653 ] ]
{ "a": 6.810102462768555, "b": 6.810102462768555, "c": 18.555822372436523, "alpha": 90, "beta": 90, "gamma": 120 }
185
Tm2S3
general_inorganic
false
null
2.4261
0.052717
-2.32834
false
[ "sulfide" ]
null
mp-1193977
[ "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
[ [ 0, 0, 0.9554737210273743 ], [ 0, 0, 0.45547375082969666 ], [ 0, 0, 0.6566502451896667 ], [ 0, 0, 0.15665026009082794 ], [ 0.3333333432674408, 0.6666666865348816, 0.9901271462440491 ], [ 0.6666666865348816, 0.3333333432674408, 0.9901271462440491 ], [ 0.6666666865348816, 0.3333333432674408, 0.4901271462440491 ], [ 0.3333333432674408, 0.6666666865348816, 0.4901271462440491 ], [ 0.3333333432674408, 0.6666666865348816, 0.7920213341712952 ], [ 0.6666666865348816, 0.3333333432674408, 0.7920213341712952 ], [ 0.6666666865348816, 0.3333333432674408, 0.29202133417129517 ], [ 0.3333333432674408, 0.6666666865348816, 0.29202133417129517 ], [ 0, 0.36628222465515137, 0.8946039080619812 ], [ 0.36628222465515137, 0, 0.8946039080619812 ], [ 0.6337177753448486, 0.6337177753448486, 0.8946039080619812 ], [ 0, 0.6337177753448486, 0.3946039080619812 ], [ 0.6337177753448486, 0, 0.3946039080619812 ], [ 0.36628222465515137, 0.36628222465515137, 0.3946039080619812 ], [ 0, 0.3030399680137634, 0.5521774291992188 ], [ 0.3030399680137634, 0, 0.5521774291992188 ], [ 0.6969600319862366, 0.6969600319862366, 0.5521774291992188 ], [ 0, 0.6969600319862366, 0.05217739939689636 ], [ 0.6969600319862366, 0, 0.05217739939689636 ], [ 0.3030399680137634, 0.3030399680137634, 0.05217739939689636 ], [ 0, 0.6647740006446838, 0.7254140377044678 ], [ 0.6647740006446838, 0, 0.7254140377044678 ], [ 0.33522599935531616, 0.33522599935531616, 0.7254140377044678 ], [ 0, 0.33522599935531616, 0.22541402280330658 ], [ 0.33522599935531616, 0, 0.22541402280330658 ], [ 0.6647740006446838, 0.6647740006446838, 0.22541402280330658 ] ]
{ "a": 6.707820415496826, "b": 6.707820415496826, "c": 18.354122161865234, "alpha": 90, "beta": 90, "gamma": 120 }
185
Lu2S3
general_inorganic
false
null
2.4062
0.038571
-2.315473
false
[ "sulfide" ]
null
mp-1200317
[ "Ni", "Ge" ]
[ 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, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
42
2
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{ "a": 6.738506317138672, "b": 6.738506317138672, "c": 12.243535995483398, "alpha": 90, "beta": 90, "gamma": 120 }
185
Ni5Ge2
hard_negative
false
null
0
0.01521
-0.239459
true
[ "metallic" ]
null
mp-1200923
[ "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, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
42
2
[ [ 0, 0, 0.5745329856872559 ], [ 0, 0, 0.07453300058841705 ], [ 0.6666666865348816, 0.3333333432674408, 0.4368709921836853 ], [ 0.3333333432674408, 0.6666666865348816, 0.4368709921836853 ], [ 0.3333333432674408, 0.6666666865348816, 0.9368709921836853 ], [ 0.6666666865348816, 0.3333333432674408, 0.9368709921836853 ], [ 0.7648990154266357, 0, 0.40378299355506897 ], [ 0.23510099947452545, 0.23510099947452545, 0.40378299355506897 ], [ 0, 0.7648990154266357, 0.40378299355506897 ], [ 0.23510099947452545, 0, 0.9037830233573914 ], [ 0.7648990154266357, 0.7648990154266357, 0.9037830233573914 ], [ 0, 0.23510099947452545, 0.9037830233573914 ], [ 0.382546991109848, 0, 0.30500900745391846 ], [ 0.6174529790878296, 0.6174529790878296, 0.30500900745391846 ], [ 0, 0.382546991109848, 0.30500900745391846 ], [ 0.6174529790878296, 0, 0.8050090074539185 ], [ 0.382546991109848, 0.382546991109848, 0.8050090074539185 ], [ 0, 0.6174529790878296, 0.8050090074539185 ], [ 0.693880021572113, 0, 0.1960349977016449 ], [ 0.30612000823020935, 0.30612000823020935, 0.1960349977016449 ], [ 0, 0.693880021572113, 0.1960349977016449 ], [ 0.30612000823020935, 0, 0.6960350275039673 ], [ 0.693880021572113, 0.693880021572113, 0.6960350275039673 ], [ 0, 0.30612000823020935, 0.6960350275039673 ], [ 0.3849399983882904, 0, 0.08821400254964828 ], [ 0.6150599718093872, 0.6150599718093872, 0.08821400254964828 ], [ 0, 0.3849399983882904, 0.08821400254964828 ], [ 0.6150599718093872, 0, 0.5882139801979065 ], [ 0.3849399983882904, 0.3849399983882904, 0.5882139801979065 ], [ 0, 0.6150599718093872, 0.5882139801979065 ], [ 0, 0, 0.26850900053977966 ], [ 0, 0, 0.7685089707374573 ], [ 0.6666666865348816, 0.3333333432674408, 0.23204700648784637 ], [ 0.3333333432674408, 0.6666666865348816, 0.23204700648784637 ], [ 0.3333333432674408, 0.6666666865348816, 0.7320470213890076 ], [ 0.6666666865348816, 0.3333333432674408, 0.7320470213890076 ], [ 0.32481899857521057, 0, 0.5023239850997925 ], [ 0.675180971622467, 0.675180971622467, 0.5023239850997925 ], [ 0, 0.32481899857521057, 0.5023239850997925 ], [ 0.675180971622467, 0, 0.0023240000009536743 ], [ 0.32481899857521057, 0.32481899857521057, 0.0023240000009536743 ], [ 0, 0.675180971622467, 0.0023240000009536743 ] ]
{ "a": 6.547393321990967, "b": 6.547393321990967, "c": 12.239601135253906, "alpha": 90, "beta": 90, "gamma": 120 }
185
Ni5P2
hard_negative
false
null
0.0113
0.01676
-0.445638
false
null
null
mp-1214686
[ "As", "Pd" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
42
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.05288992077112198 ], [ 0.6666666865348816, 0.3333333432674408, 0.5528899431228638 ], [ 0.3333333432674408, 0.6666666865348816, 0.5528899431228638 ], [ 0.6666666865348816, 0.3333333432674408, 0.05288992077112198 ], [ 0.6733312606811523, 0, 0.28264307975769043 ], [ 0.32666870951652527, 0.32666870951652527, 0.28264307975769043 ], [ 0.32666870951652527, 0, 0.7826430797576904 ], [ 0.6733312606811523, 0.6733312606811523, 0.7826430797576904 ], [ 0, 0.6733312606811523, 0.28264307975769043 ], [ 0, 0.32666870951652527, 0.7826430797576904 ], [ 0, 0, 0.5126135349273682 ], [ 0, 0, 0.01261350978165865 ], [ 0.3333333432674408, 0.6666666865348816, 0.340365469455719 ], [ 0.6666666865348816, 0.3333333432674408, 0.840365469455719 ], [ 0.3333333432674408, 0.6666666865348816, 0.840365469455719 ], [ 0.6666666865348816, 0.3333333432674408, 0.340365469455719 ], [ 0.7039853930473328, 0, 0.08894617855548859 ], [ 0.29601457715034485, 0.29601457715034485, 0.08894617855548859 ], [ 0.29601457715034485, 0, 0.5889461636543274 ], [ 0.7039853930473328, 0.7039853930473328, 0.5889461636543274 ], [ 0, 0.7039853930473328, 0.08894617855548859 ], [ 0, 0.29601457715034485, 0.5889461636543274 ], [ 0.7601494193077087, 0, 0.8821571469306946 ], [ 0.23985059559345245, 0.23985059559345245, 0.8821571469306946 ], [ 0.23985059559345245, 0, 0.3821571171283722 ], [ 0.7601494193077087, 0.7601494193077087, 0.3821571171283722 ], [ 0, 0.7601494193077087, 0.8821571469306946 ], [ 0, 0.23985059559345245, 0.3821571171283722 ], [ 0.38709354400634766, 0, 0.19421620666980743 ], [ 0.6129064559936523, 0.6129064559936523, 0.19421620666980743 ], [ 0.6129064559936523, 0, 0.6942161917686462 ], [ 0.38709354400634766, 0.38709354400634766, 0.6942161917686462 ], [ 0, 0.38709354400634766, 0.19421620666980743 ], [ 0, 0.6129064559936523, 0.6942161917686462 ], [ 0, 0, 0.21583251655101776 ], [ 0, 0, 0.715832531452179 ], [ 0.6023812294006348, 0, 0.47471746802330017 ], [ 0.3976188004016876, 0.3976188004016876, 0.47471746802330017 ], [ 0.3976188004016876, 0, 0.9747174978256226 ], [ 0.6023812294006348, 0.6023812294006348, 0.9747174978256226 ], [ 0, 0.6023812294006348, 0.47471746802330017 ], [ 0, 0.3976188004016876, 0.9747174978256226 ] ]
{ "a": 7.353686332702637, "b": 7.353686332702637, "c": 13.81772518157959, "alpha": 90, "beta": 90, "gamma": 120 }
185
As2Pd5
hard_negative
false
null
0
0.017197
-0.350294
true
[ "metallic" ]
null
mp-1330336
[ "O", "W" ]
[ 74, 74, 74, 74, 74, 74, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0.3322409987449646, 0.0033400000538676977 ], [ 0.6677590012550354, 0, 0.5033400058746338 ], [ 0.3322409987449646, 0.3322409987449646, 0.5033400058746338 ], [ 0.6677590012550354, 0.6677590012550354, 0.0033400000538676977 ], [ 0.3322409987449646, 0, 0.0033400000538676977 ], [ 0, 0.6677590012550354, 0.5033400058746338 ], [ 0.3333333432674408, 0.6666666865348816, 0.5236480236053467 ], [ 0.6666666865348816, 0.3333333432674408, 0.02364799939095974 ], [ 0.3333333432674408, 0.6666666865348816, 0.02364799939095974 ], [ 0.6666666865348816, 0.3333333432674408, 0.5236480236053467 ], [ 0, 0, 0.46457698941230774 ], [ 0, 0, 0.9645770192146301 ], [ 0, 0.6145409941673279, 0.34528398513793945 ], [ 0.3854590058326721, 0, 0.8452839851379395 ], [ 0.6145409941673279, 0.6145409941673279, 0.8452839851379395 ], [ 0.3854590058326721, 0.3854590058326721, 0.34528398513793945 ], [ 0.6145409941673279, 0, 0.34528398513793945 ], [ 0, 0.3854590058326721, 0.8452839851379395 ], [ 0, 0.7349140048027039, 0.658394992351532 ], [ 0.26508599519729614, 0, 0.15839500725269318 ], [ 0.7349140048027039, 0.7349140048027039, 0.15839500725269318 ], [ 0.26508599519729614, 0.26508599519729614, 0.658394992351532 ], [ 0.7349140048027039, 0, 0.658394992351532 ], [ 0, 0.26508599519729614, 0.15839500725269318 ] ]
{ "a": 6.121959686279297, "b": 6.121959686279297, "c": 11.277705192565918, "alpha": 90, "beta": 90, "gamma": 120 }
185
WO3
hard_negative
false
null
0
1.218256
-0.972604
true
[ "oxide", "metallic" ]
null
mp-1330490
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0.34388700127601624, 0.002366000087931752 ], [ 0.6561130285263062, 0, 0.5023660063743591 ], [ 0.34388700127601624, 0.34388700127601624, 0.5023660063743591 ], [ 0.6561130285263062, 0.6561130285263062, 0.002366000087931752 ], [ 0.34388700127601624, 0, 0.002366000087931752 ], [ 0, 0.6561130285263062, 0.5023660063743591 ], [ 0.3333333432674408, 0.6666666865348816, 0.5331259965896606 ], [ 0.6666666865348816, 0.3333333432674408, 0.03312600031495094 ], [ 0.3333333432674408, 0.6666666865348816, 0.03312600031495094 ], [ 0.6666666865348816, 0.3333333432674408, 0.5331259965896606 ], [ 0, 0, 0.45395100116729736 ], [ 0, 0, 0.9539510011672974 ], [ 0, 0.6290140151977539, 0.3564639985561371 ], [ 0.3709860146045685, 0, 0.8564640283584595 ], [ 0.6290140151977539, 0.6290140151977539, 0.8564640283584595 ], [ 0.3709860146045685, 0.3709860146045685, 0.3564639985561371 ], [ 0.6290140151977539, 0, 0.3564639985561371 ], [ 0, 0.3709860146045685, 0.8564640283584595 ], [ 0, 0.7812709808349609, 0.6454129815101624 ], [ 0.21872900426387787, 0, 0.14541299641132355 ], [ 0.7812709808349609, 0.7812709808349609, 0.14541299641132355 ], [ 0.21872900426387787, 0.21872900426387787, 0.6454129815101624 ], [ 0.7812709808349609, 0, 0.6454129815101624 ], [ 0, 0.21872900426387787, 0.14541299641132355 ] ]
{ "a": 5.702983379364014, "b": 5.702983379364014, "c": 11.070155143737793, "alpha": 90, "beta": 90, "gamma": 120 }
185
CrO3
hard_negative
false
null
0
0.785475
-0.771902
true
[ "oxide", "metallic" ]
null
mp-1337236
[ "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
[ [ 0, 0.3305099904537201, 0.0024210000410676003 ], [ 0.6694899797439575, 0, 0.5024210214614868 ], [ 0.3305099904537201, 0.3305099904537201, 0.5024210214614868 ], [ 0.6694899797439575, 0.6694899797439575, 0.0024210000410676003 ], [ 0.3305099904537201, 0, 0.0024210000410676003 ], [ 0, 0.6694899797439575, 0.5024210214614868 ], [ 0.3333333432674408, 0.6666666865348816, 0.5272909998893738 ], [ 0.6666666865348816, 0.3333333432674408, 0.02729099988937378 ], [ 0.3333333432674408, 0.6666666865348816, 0.02729099988937378 ], [ 0.6666666865348816, 0.3333333432674408, 0.5272909998893738 ], [ 0, 0, 0.4583509862422943 ], [ 0, 0, 0.9583510160446167 ], [ 0, 0.6137840151786804, 0.34711000323295593 ], [ 0.38621601462364197, 0, 0.8471099734306335 ], [ 0.6137840151786804, 0.6137840151786804, 0.8471099734306335 ], [ 0.38621601462364197, 0.38621601462364197, 0.34711000323295593 ], [ 0.6137840151786804, 0, 0.34711000323295593 ], [ 0, 0.38621601462364197, 0.8471099734306335 ], [ 0, 0.7313560247421265, 0.6571360230445862 ], [ 0.2686440050601959, 0, 0.1571359932422638 ], [ 0.7313560247421265, 0.7313560247421265, 0.1571359932422638 ], [ 0.2686440050601959, 0.2686440050601959, 0.6571360230445862 ], [ 0.7313560247421265, 0, 0.6571360230445862 ], [ 0, 0.2686440050601959, 0.1571359932422638 ] ]
{ "a": 6.474425792694092, "b": 6.474425792694092, "c": 11.346960067749023, "alpha": 90, "beta": 90, "gamma": 120 }
185
TeO3
general_inorganic
false
null
0.5688
0.697542
-0.644139
false
[ "oxide" ]
null
mp-1369275
[ "O", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0.33395200967788696, 0.003240999998524785 ], [ 0.666047990322113, 0, 0.5032410025596619 ], [ 0.33395200967788696, 0.33395200967788696, 0.5032410025596619 ], [ 0.666047990322113, 0.666047990322113, 0.003240999998524785 ], [ 0.33395200967788696, 0, 0.003240999998524785 ], [ 0, 0.666047990322113, 0.5032410025596619 ], [ 0.3333333432674408, 0.6666666865348816, 0.5242369771003723 ], [ 0.6666666865348816, 0.3333333432674408, 0.024236999452114105 ], [ 0.3333333432674408, 0.6666666865348816, 0.024236999452114105 ], [ 0.6666666865348816, 0.3333333432674408, 0.5242369771003723 ], [ 0, 0, 0.46406999230384827 ], [ 0, 0, 0.9640700221061707 ], [ 0, 0.6191750168800354, 0.3463279902935028 ], [ 0.380825012922287, 0, 0.8463280200958252 ], [ 0.6191750168800354, 0.6191750168800354, 0.8463280200958252 ], [ 0.380825012922287, 0.380825012922287, 0.3463279902935028 ], [ 0.6191750168800354, 0, 0.3463279902935028 ], [ 0, 0.380825012922287, 0.8463280200958252 ], [ 0, 0.7385780215263367, 0.6572269797325134 ], [ 0.2614220082759857, 0, 0.15722699463367462 ], [ 0.7385780215263367, 0.7385780215263367, 0.15722699463367462 ], [ 0.2614220082759857, 0.2614220082759857, 0.6572269797325134 ], [ 0.7385780215263367, 0, 0.6572269797325134 ], [ 0, 0.2614220082759857, 0.15722699463367462 ] ]
{ "a": 6.096099853515625, "b": 6.096099853515625, "c": 11.205456733703613, "alpha": 90, "beta": 90, "gamma": 120 }
185
MoO3
hard_negative
false
null
0
0.958321
-0.966321
true
[ "oxide", "metallic" ]
null
mp-16316
[ "Co", "As" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
42
2
[ [ 0, 0, 0.44714298844337463 ], [ 0, 0, 0.947143018245697 ], [ 0.6666666865348816, 0.3333333432674408, 0.5858259797096252 ], [ 0.3333333432674408, 0.6666666865348816, 0.08582600206136703 ], [ 0.6666666865348816, 0.3333333432674408, 0.08582600206136703 ], [ 0.3333333432674408, 0.6666666865348816, 0.5858259797096252 ], [ 0, 0.7293909788131714, 0.6174769997596741 ], [ 0.2706089913845062, 0, 0.11747699975967407 ], [ 0.7293909788131714, 0.7293909788131714, 0.11747699975967407 ], [ 0.2706089913845062, 0.2706089913845062, 0.6174769997596741 ], [ 0.7293909788131714, 0, 0.6174769997596741 ], [ 0, 0.2706089913845062, 0.11747699975967407 ], [ 0, 0.3736230134963989, 0.7122099995613098 ], [ 0.6263769865036011, 0, 0.21220999956130981 ], [ 0.3736230134963989, 0.3736230134963989, 0.21220999956130981 ], [ 0.6263769865036011, 0.6263769865036011, 0.7122099995613098 ], [ 0.3736230134963989, 0, 0.7122099995613098 ], [ 0, 0.6263769865036011, 0.21220999956130981 ], [ 0, 0.6931440234184265, 0.8223299980163574 ], [ 0.3068560063838959, 0, 0.3223299980163574 ], [ 0.6931440234184265, 0.6931440234184265, 0.3223299980163574 ], [ 0.3068560063838959, 0.3068560063838959, 0.8223299980163574 ], [ 0.6931440234184265, 0, 0.8223299980163574 ], [ 0, 0.3068560063838959, 0.3223299980163574 ], [ 0, 0.36998799443244934, 0.9232710003852844 ], [ 0.6300119757652283, 0, 0.4232710003852844 ], [ 0.36998799443244934, 0.36998799443244934, 0.4232710003852844 ], [ 0.6300119757652283, 0.6300119757652283, 0.9232710003852844 ], [ 0.36998799443244934, 0, 0.9232710003852844 ], [ 0, 0.6300119757652283, 0.4232710003852844 ], [ 0, 0, 0.744937002658844 ], [ 0, 0, 0.244937002658844 ], [ 0.6666666865348816, 0.3333333432674408, 0.7900739908218384 ], [ 0.3333333432674408, 0.6666666865348816, 0.2900739908218384 ], [ 0.6666666865348816, 0.3333333432674408, 0.2900739908218384 ], [ 0.3333333432674408, 0.6666666865348816, 0.7900739908218384 ], [ 0, 0.32864999771118164, 0.5160840153694153 ], [ 0.6713500022888184, 0, 0.01608400046825409 ], [ 0.32864999771118164, 0.32864999771118164, 0.01608400046825409 ], [ 0.6713500022888184, 0.6713500022888184, 0.5160840153694153 ], [ 0.32864999771118164, 0, 0.5160840153694153 ], [ 0, 0.6713500022888184, 0.01608400046825409 ] ]
{ "a": 6.786799907684326, "b": 6.786799907684326, "c": 12.379380226135254, "alpha": 90, "beta": 90, "gamma": 120 }
185
Co5As2
hard_negative
false
null
0
0.068809
-0.055527
true
[ "metallic" ]
null
mp-17783
[ "Mg", "Au" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 79, 79, 79, 79, 79, 79 ]
24
2
[ [ 0.37527137994766235, 0, 0.9259284138679504 ], [ 0.37527137994766235, 0.37527137994766235, 0.4259284436702728 ], [ 0, 0.6247286200523376, 0.4259284436702728 ], [ 0, 0.37527137994766235, 0.9259284138679504 ], [ 0.6247286200523376, 0.6247286200523376, 0.9259284138679504 ], [ 0.6247286200523376, 0, 0.4259284436702728 ], [ 0, 0, 0.3244527578353882 ], [ 0, 0, 0.8244527578353882 ], [ 0.3333333432674408, 0.6666666865348816, 0.2061566263437271 ], [ 0.6666666865348816, 0.3333333432674408, 0.7061566114425659 ], [ 0.3333333432674408, 0.6666666865348816, 0.7061566114425659 ], [ 0.6666666865348816, 0.3333333432674408, 0.2061566263437271 ], [ 0.7211052775382996, 0, 0.08274079114198685 ], [ 0.7211052775382996, 0.7211052775382996, 0.5827407836914062 ], [ 0, 0.2788947522640228, 0.5827407836914062 ], [ 0, 0.7211052775382996, 0.08274079114198685 ], [ 0.2788947522640228, 0.2788947522640228, 0.08274079114198685 ], [ 0.2788947522640228, 0, 0.5827407836914062 ], [ 0.32851290702819824, 0, 0.25367578864097595 ], [ 0.32851290702819824, 0.32851290702819824, 0.7536757588386536 ], [ 0, 0.6714870929718018, 0.7536757588386536 ], [ 0, 0.32851290702819824, 0.25367578864097595 ], [ 0.6714870929718018, 0.6714870929718018, 0.25367578864097595 ], [ 0.6714870929718018, 0, 0.7536757588386536 ] ]
{ "a": 8.028053283691406, "b": 8.028053283691406, "c": 8.509306907653809, "alpha": 90, "beta": 90, "gamma": 120 }
185
Mg3Au
hard_negative
false
null
0
0
-0.39261
true
[ "metallic" ]
null
mp-18299
[ "F", "U" ]
[ 92, 92, 92, 92, 92, 92, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3292698860168457, 0, 0.748128354549408 ], [ 0.3292698860168457, 0.3292698860168457, 0.24812838435173035 ], [ 0, 0.6707301139831543, 0.24812838435173035 ], [ 0, 0.3292698860168457, 0.748128354549408 ], [ 0.6707301139831543, 0.6707301139831543, 0.748128354549408 ], [ 0.6707301139831543, 0, 0.24812838435173035 ], [ 0.628720760345459, 0, 0.9164792895317078 ], [ 0.628720760345459, 0.628720760345459, 0.41647928953170776 ], [ 0, 0.371279239654541, 0.41647928953170776 ], [ 0, 0.628720760345459, 0.9164792895317078 ], [ 0.371279239654541, 0.371279239654541, 0.9164792895317078 ], [ 0.371279239654541, 0, 0.41647928953170776 ], [ 0, 0, 0.3257068395614624 ], [ 0, 0, 0.8257068395614624 ], [ 0.3333333432674408, 0.6666666865348816, 0.19791150093078613 ], [ 0.6666666865348816, 0.3333333432674408, 0.6979115009307861 ], [ 0.3333333432674408, 0.6666666865348816, 0.6979115009307861 ], [ 0.6666666865348816, 0.3333333432674408, 0.19791150093078613 ], [ 0.28166916966438293, 0, 0.0806526467204094 ], [ 0.28166916966438293, 0.28166916966438293, 0.58065265417099 ], [ 0, 0.7183308601379395, 0.58065265417099 ], [ 0, 0.28166916966438293, 0.0806526467204094 ], [ 0.7183308601379395, 0.7183308601379395, 0.0806526467204094 ], [ 0.7183308601379395, 0, 0.58065265417099 ] ]
{ "a": 7.125658988952637, "b": 7.125658988952637, "c": 7.339466571807861, "alpha": 90, "beta": 90, "gamma": 120 }
185
UF3
general_inorganic
false
null
0.2155
0
-3.992618
false
[ "halide" ]
null
mp-18511
[ "F", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0.3255755305290222, 0.253168523311615 ], [ 0.6744244694709778, 0, 0.753168523311615 ], [ 0.3255755305290222, 0.3255755305290222, 0.753168523311615 ], [ 0.6744244694709778, 0.6744244694709778, 0.253168523311615 ], [ 0.3255755305290222, 0, 0.253168523311615 ], [ 0, 0.6744244694709778, 0.753168523311615 ], [ 0, 0.37828198075294495, 0.9222780466079712 ], [ 0.6217179894447327, 0, 0.4222780168056488 ], [ 0.37828198075294495, 0.37828198075294495, 0.4222780168056488 ], [ 0.6217179894447327, 0.6217179894447327, 0.9222780466079712 ], [ 0.37828198075294495, 0, 0.9222780466079712 ], [ 0, 0.6217179894447327, 0.4222780168056488 ], [ 0, 0, 0.8274775743484497 ], [ 0, 0, 0.3274776041507721 ], [ 0.6666666865348816, 0.3333333432674408, 0.7061699628829956 ], [ 0.3333333432674408, 0.6666666865348816, 0.2061699777841568 ], [ 0.6666666865348816, 0.3333333432674408, 0.2061699777841568 ], [ 0.3333333432674408, 0.6666666865348816, 0.7061699628829956 ], [ 0, 0.7232505679130554, 0.08461505174636841 ], [ 0.2767494320869446, 0, 0.5846150517463684 ], [ 0.7232505679130554, 0.7232505679130554, 0.5846150517463684 ], [ 0.2767494320869446, 0.2767494320869446, 0.08461505174636841 ], [ 0.7232505679130554, 0, 0.08461505174636841 ], [ 0, 0.2767494320869446, 0.5846150517463684 ] ]
{ "a": 6.999573230743408, "b": 6.999573230743408, "c": 7.204491138458252, "alpha": 90, "beta": 90, "gamma": 120 }
185
NdF3
general_inorganic
false
null
7.8031
0.001485
-4.450881
false
[ "halide" ]
null
mp-18707
[ "Mg", "Pt" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 78, 78, 78, 78, 78, 78 ]
24
2
[ [ 0, 0, 0.32401755452156067 ], [ 0, 0, 0.8240175247192383 ], [ 0.3333333432674408, 0.6666666865348816, 0.2144189029932022 ], [ 0.6666666865348816, 0.3333333432674408, 0.714418888092041 ], [ 0.3333333432674408, 0.6666666865348816, 0.714418888092041 ], [ 0.6666666865348816, 0.3333333432674408, 0.2144189029932022 ], [ 0.2822078466415405, 0.2822078466415405, 0.08478371798992157 ], [ 0, 0.2822078466415405, 0.5847837328910828 ], [ 0.2822078466415405, 0, 0.5847837328910828 ], [ 0.7177921533584595, 0, 0.08478371798992157 ], [ 0, 0.7177921533584595, 0.08478371798992157 ], [ 0.7177921533584595, 0.7177921533584595, 0.5847837328910828 ], [ 0.3751126825809479, 0.3751126825809479, 0.4292891025543213 ], [ 0, 0.3751126825809479, 0.9292891025543213 ], [ 0.3751126825809479, 0, 0.9292891025543213 ], [ 0.6248872876167297, 0, 0.4292891025543213 ], [ 0, 0.6248872876167297, 0.4292891025543213 ], [ 0.6248872876167297, 0.6248872876167297, 0.9292891025543213 ], [ 0.3277031183242798, 0.3277031183242798, 0.7569080591201782 ], [ 0, 0.3277031183242798, 0.2569080591201782 ], [ 0.3277031183242798, 0, 0.2569080591201782 ], [ 0.6722968816757202, 0, 0.7569080591201782 ], [ 0, 0.6722968816757202, 0.7569080591201782 ], [ 0.6722968816757202, 0.6722968816757202, 0.2569080591201782 ] ]
{ "a": 7.896169185638428, "b": 7.896169185638428, "c": 8.331832885742188, "alpha": 90, "beta": 90, "gamma": 120 }
185
Mg3Pt
hard_negative
false
null
0
0
-0.561763
true
[ "metallic" ]
null
mp-18712
[ "Mg", "Pd" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 46, 46, 46, 46, 46, 46 ]
24
2
[ [ 0, 0, 0.49726274609565735 ], [ 0, 0, 0.997262716293335 ], [ 0.6666666865348816, 0.3333333432674408, 0.11506456881761551 ], [ 0.3333333432674408, 0.6666666865348816, 0.6150645613670349 ], [ 0.6666666865348816, 0.3333333432674408, 0.6150645613670349 ], [ 0.3333333432674408, 0.6666666865348816, 0.11506456881761551 ], [ 0.3772166073322296, 0, 0.39511632919311523 ], [ 0.3772166073322296, 0.3772166073322296, 0.8951163291931152 ], [ 0, 0.622783362865448, 0.8951163291931152 ], [ 0, 0.3772166073322296, 0.39511632919311523 ], [ 0.622783362865448, 0.622783362865448, 0.39511632919311523 ], [ 0.622783362865448, 0, 0.8951163291931152 ], [ 0.7186139225959778, 0, 0.23880593478679657 ], [ 0.7186139225959778, 0.7186139225959778, 0.7388059496879578 ], [ 0, 0.2813861072063446, 0.7388059496879578 ], [ 0, 0.7186139225959778, 0.23880593478679657 ], [ 0.2813861072063446, 0.2813861072063446, 0.23880593478679657 ], [ 0.2813861072063446, 0, 0.7388059496879578 ], [ 0.6724239587783813, 0, 0.5676337480545044 ], [ 0.6724239587783813, 0.6724239587783813, 0.0676337480545044 ], [ 0, 0.32757607102394104, 0.0676337480545044 ], [ 0, 0.6724239587783813, 0.5676337480545044 ], [ 0.32757607102394104, 0.32757607102394104, 0.5676337480545044 ], [ 0.32757607102394104, 0, 0.0676337480545044 ] ]
{ "a": 8.010390281677246, "b": 8.010390281677246, "c": 8.275360107421875, "alpha": 90, "beta": 90, "gamma": 120 }
185
Mg3Pd
hard_negative
false
null
0
0
-0.398732
true
[ "metallic" ]
null
mp-30370
[ "Cd", "Au" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 79, 79, 79, 79, 79, 79 ]
24
2
[ [ 0.6338506937026978, 0, 0.9222325682640076 ], [ 0.6338506937026978, 0.6338506937026978, 0.4222325384616852 ], [ 0, 0.36614927649497986, 0.4222325384616852 ], [ 0, 0.6338506937026978, 0.9222325682640076 ], [ 0.36614927649497986, 0.36614927649497986, 0.9222325682640076 ], [ 0.36614927649497986, 0, 0.4222325384616852 ], [ 0, 0, 0.32831892371177673 ], [ 0, 0, 0.8283188939094543 ], [ 0.3333333432674408, 0.6666666865348816, 0.20443713665008545 ], [ 0.6666666865348816, 0.3333333432674408, 0.7044371366500854 ], [ 0.3333333432674408, 0.6666666865348816, 0.7044371366500854 ], [ 0.6666666865348816, 0.3333333432674408, 0.20443713665008545 ], [ 0.2949155867099762, 0, 0.07762020826339722 ], [ 0.2949155867099762, 0.2949155867099762, 0.5776202082633972 ], [ 0, 0.7050843834877014, 0.5776202082633972 ], [ 0, 0.2949155867099762, 0.07762020826339722 ], [ 0.7050843834877014, 0.7050843834877014, 0.07762020826339722 ], [ 0.7050843834877014, 0, 0.5776202082633972 ], [ 0.6706448197364807, 0, 0.25008249282836914 ], [ 0.6706448197364807, 0.6706448197364807, 0.7500824928283691 ], [ 0, 0.3293552100658417, 0.7500824928283691 ], [ 0, 0.6706448197364807, 0.25008249282836914 ], [ 0.3293552100658417, 0.3293552100658417, 0.25008249282836914 ], [ 0.3293552100658417, 0, 0.7500824928283691 ] ]
{ "a": 8.195764541625977, "b": 8.195764541625977, "c": 8.63507080078125, "alpha": 90, "beta": 90, "gamma": 120 }
185
Cd3Au
hard_negative
false
null
0
0
-0.159891
true
[ "metallic" ]
null
mp-31286
[ "K", "Bi" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 83, 83, 83, 83, 83, 83 ]
24
2
[ [ 0, 0, 0.7847472429275513 ], [ 0, 0, 0.28474727272987366 ], [ 0.6666666865348816, 0.3333333432674408, 0.2307998389005661 ], [ 0.3333333432674408, 0.6666666865348816, 0.7307998538017273 ], [ 0.6666666865348816, 0.3333333432674408, 0.7307998538017273 ], [ 0.3333333432674408, 0.6666666865348816, 0.2307998389005661 ], [ 0.3109208047389984, 0.3109208047389984, 0.08254708349704742 ], [ 0, 0.3109208047389984, 0.5825470685958862 ], [ 0.3109208047389984, 0, 0.5825470685958862 ], [ 0.6890791654586792, 0, 0.08254708349704742 ], [ 0, 0.6890791654586792, 0.08254708349704742 ], [ 0.6890791654586792, 0.6890791654586792, 0.5825470685958862 ], [ 0.35372108221054077, 0.35372108221054077, 0.418193519115448 ], [ 0, 0.35372108221054077, 0.918193519115448 ], [ 0.35372108221054077, 0, 0.918193519115448 ], [ 0.6462789177894592, 0, 0.418193519115448 ], [ 0, 0.6462789177894592, 0.418193519115448 ], [ 0.6462789177894592, 0.6462789177894592, 0.918193519115448 ], [ 0.668241560459137, 0.668241560459137, 0.25047874450683594 ], [ 0, 0.668241560459137, 0.7504787445068359 ], [ 0.668241560459137, 0, 0.7504787445068359 ], [ 0.33175843954086304, 0, 0.25047874450683594 ], [ 0, 0.33175843954086304, 0.25047874450683594 ], [ 0.33175843954086304, 0.33175843954086304, 0.7504787445068359 ] ]
{ "a": 10.721348762512207, "b": 10.721348762512207, "c": 10.97527027130127, "alpha": 90, "beta": 90, "gamma": 120 }
185
K3Bi
hard_negative
false
null
0.0247
0
-0.501223
false
null
null
mp-3216237
[ "S", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0, 0, 0.8431586027145386 ], [ 0.6666666865348816, 0.3333333432674408, 0.7079216241836548 ], [ 0.3333333432674408, 0.6666666865348816, 0.5091115236282349 ], [ 0.3333333432674408, 0.6666666865348816, 0.7079216241836548 ], [ 0.6666666865348816, 0.3333333432674408, 0.20792163908481598 ], [ 0.3333333432674408, 0.6666666865348816, 0.20792163908481598 ], [ 0.6666666865348816, 0.3333333432674408, 0.5091115236282349 ], [ 0, 0, 0.5459181070327759 ], [ 0.3333333432674408, 0.6666666865348816, 0.00911149475723505 ], [ 0, 0, 0.3431585729122162 ], [ 0.6666666865348816, 0.3333333432674408, 0.00911149475723505 ], [ 0, 0, 0.045918114483356476 ], [ 0.6988481879234314, 0.6988481879234314, 0.4481829106807709 ], [ 0.6988481879234314, 0, 0.9481828808784485 ], [ 0.335507333278656, 0.335507333278656, 0.2748219072818756 ], [ 0, 0.6988481879234314, 0.9481828808784485 ], [ 0.3680962026119232, 0, 0.10504686087369919 ], [ 0.6319037675857544, 0.6319037675857544, 0.10504686087369919 ], [ 0.664492666721344, 0.664492666721344, 0.774821937084198 ], [ 0.3680962026119232, 0.3680962026119232, 0.6050468683242798 ], [ 0, 0.301151841878891, 0.4481829106807709 ], [ 0, 0.335507333278656, 0.774821937084198 ], [ 0.6319037675857544, 0, 0.6050468683242798 ], [ 0.664492666721344, 0, 0.2748219072818756 ], [ 0.301151841878891, 0, 0.4481829106807709 ], [ 0.301151841878891, 0.301151841878891, 0.9481828808784485 ], [ 0, 0.3680962026119232, 0.10504686087369919 ], [ 0, 0.664492666721344, 0.2748219072818756 ], [ 0, 0.6319037675857544, 0.6050468683242798 ], [ 0.335507333278656, 0, 0.774821937084198 ] ]
{ "a": 6.747389316558838, "b": 6.747389316558838, "c": 18.38679313659668, "alpha": 90, "beta": 90, "gamma": 120 }
185
Yb2S3
general_inorganic
false
null
2.8164
0.001944
-2.329749
false
[ "sulfide" ]
null
mp-542220
[ "As", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 33, 33, 33, 33, 33, 33 ]
24
2
[ [ 0.6295287609100342, 0, 0.5098390579223633 ], [ 0.6295287609100342, 0.6295287609100342, 0.009839080274105072 ], [ 0, 0.3704712390899658, 0.009839080274105072 ], [ 0, 0.6295287609100342, 0.5098390579223633 ], [ 0.3704712390899658, 0.3704712390899658, 0.5098390579223633 ], [ 0.3704712390899658, 0, 0.009839080274105072 ], [ 0.7101331353187561, 0, 0.1793767809867859 ], [ 0.7101331353187561, 0.7101331353187561, 0.6793767809867859 ], [ 0, 0.2898668944835663, 0.6793767809867859 ], [ 0, 0.7101331353187561, 0.1793767809867859 ], [ 0.2898668944835663, 0.2898668944835663, 0.1793767809867859 ], [ 0.2898668944835663, 0, 0.6793767809867859 ], [ 0, 0, 0.42827749252319336 ], [ 0, 0, 0.9282774925231934 ], [ 0.6666666865348816, 0.3333333432674408, 0.29076626896858215 ], [ 0.3333333432674408, 0.6666666865348816, 0.7907662987709045 ], [ 0.6666666865348816, 0.3333333432674408, 0.7907662987709045 ], [ 0.3333333432674408, 0.6666666865348816, 0.29076626896858215 ], [ 0, 0.32677704095840454, 0.345511794090271 ], [ 0.6732229590415955, 0, 0.845511794090271 ], [ 0.32677704095840454, 0.32677704095840454, 0.845511794090271 ], [ 0.6732229590415955, 0.6732229590415955, 0.345511794090271 ], [ 0.32677704095840454, 0, 0.345511794090271 ], [ 0, 0.6732229590415955, 0.845511794090271 ] ]
{ "a": 10.858302116394043, "b": 10.858302116394043, "c": 11.292173385620117, "alpha": 90, "beta": 90, "gamma": 120 }
185
Cs3As
hard_negative
false
null
0
0
-0.215696
true
[ "metallic" ]
null
mp-542429
[ "Mg", "Rh" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 45, 45, 45, 45, 45, 45 ]
24
2
[ [ 0, 0, 0.3154197037220001 ], [ 0, 0, 0.8154196739196777 ], [ 0.3333333432674408, 0.6666666865348816, 0.20288273692131042 ], [ 0.6666666865348816, 0.3333333432674408, 0.702882707118988 ], [ 0.3333333432674408, 0.6666666865348816, 0.702882707118988 ], [ 0.6666666865348816, 0.3333333432674408, 0.20288273692131042 ], [ 0.28331494331359863, 0.28331494331359863, 0.5773053169250488 ], [ 0, 0.28331494331359863, 0.07730533927679062 ], [ 0.28331494331359863, 0, 0.07730533927679062 ], [ 0.7166850566864014, 0, 0.5773053169250488 ], [ 0, 0.7166850566864014, 0.5773053169250488 ], [ 0.7166850566864014, 0.7166850566864014, 0.07730533927679062 ], [ 0.6248303055763245, 0.6248303055763245, 0.4194539189338684 ], [ 0, 0.6248303055763245, 0.9194539189338684 ], [ 0.6248303055763245, 0, 0.9194539189338684 ], [ 0.37516966462135315, 0, 0.4194539189338684 ], [ 0, 0.37516966462135315, 0.4194539189338684 ], [ 0.37516966462135315, 0.37516966462135315, 0.9194539189338684 ], [ 0.32743242383003235, 0.32743242383003235, 0.24767833948135376 ], [ 0, 0.32743242383003235, 0.7476783394813538 ], [ 0.32743242383003235, 0, 0.7476783394813538 ], [ 0.6725675463676453, 0, 0.24767833948135376 ], [ 0, 0.6725675463676453, 0.24767833948135376 ], [ 0.6725675463676453, 0.6725675463676453, 0.7476783394813538 ] ]
{ "a": 7.883285999298096, "b": 7.883285999298096, "c": 8.207113265991211, "alpha": 90, "beta": 90, "gamma": 120 }
185
Mg3Rh
hard_negative
false
null
0
0
-0.330331
true
[ "metallic" ]
null
mp-568419
[ "Mg", "Ir" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 77, 77, 77, 77, 77, 77 ]
24
2
[ [ 0.3695274293422699, 0, 0.9112924933433533 ], [ 0.3333333432674408, 0.6666666865348816, 0.6996122002601624 ], [ 0, 0, 0.8065943717956543 ], [ 0, 0.3695274293422699, 0.9112924933433533 ], [ 0.6666666865348816, 0.3333333432674408, 0.19961223006248474 ], [ 0.7109438180923462, 0, 0.07089024037122726 ], [ 0.6304725408554077, 0.6304725408554077, 0.9112924933433533 ], [ 0.3333333432674408, 0.6666666865348816, 0.19961223006248474 ], [ 0.3695274293422699, 0.3695274293422699, 0.4112924635410309 ], [ 0.2890562117099762, 0, 0.5708902478218079 ], [ 0.6304725408554077, 0, 0.4112924635410309 ], [ 0.2890562117099762, 0.2890562117099762, 0.07089024037122726 ], [ 0, 0.7109438180923462, 0.07089024037122726 ], [ 0, 0.2890562117099762, 0.5708902478218079 ], [ 0.7109438180923462, 0.7109438180923462, 0.5708902478218079 ], [ 0, 0.6304725408554077, 0.4112924635410309 ], [ 0, 0, 0.3065943717956543 ], [ 0.6666666865348816, 0.3333333432674408, 0.6996122002601624 ], [ 0.32855191826820374, 0.32855191826820374, 0.7401763796806335 ], [ 0.6714480519294739, 0.6714480519294739, 0.24017636477947235 ], [ 0.32855191826820374, 0, 0.24017636477947235 ], [ 0.6714480519294739, 0, 0.7401763796806335 ], [ 0, 0.6714480519294739, 0.7401763796806335 ], [ 0, 0.32855191826820374, 0.24017636477947235 ] ]
{ "a": 7.8581156730651855, "b": 7.8581156730651855, "c": 8.171675682067871, "alpha": 90, "beta": 90, "gamma": 120 }
185
Mg3Ir
hard_negative
false
null
0
0
-0.321416
true
[ "metallic" ]
null
mp-569451
[ "Pd", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
42
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.2899223566055298 ], [ 0.3333333432674408, 0.6666666865348816, 0.7899223566055298 ], [ 0.3310542106628418, 0.3310542106628418, 0.016903050243854523 ], [ 0, 0.6689457893371582, 0.016903050243854523 ], [ 0, 0, 0.7432702779769897 ], [ 0, 0, 0.24327026307582855 ], [ 0.6689457893371582, 0.6689457893371582, 0.5169030427932739 ], [ 0.3310542106628418, 0, 0.5169030427932739 ], [ 0, 0.3310542106628418, 0.5169030427932739 ], [ 0.6666666865348816, 0.3333333432674408, 0.7899223566055298 ], [ 0.6689457893371582, 0, 0.016903050243854523 ], [ 0.3333333432674408, 0.6666666865348816, 0.2899223566055298 ], [ 0.6272498965263367, 0.6272498965263367, 0.9237588047981262 ], [ 0.6292207837104797, 0, 0.21302242577075958 ], [ 0.3333333432674408, 0.6666666865348816, 0.08929519355297089 ], [ 0.7380794286727905, 0.7380794286727905, 0.11486800760030746 ], [ 0.30979418754577637, 0, 0.32224559783935547 ], [ 0.30979418754577637, 0.30979418754577637, 0.8222455978393555 ], [ 0.6666666865348816, 0.3333333432674408, 0.08929519355297089 ], [ 0.26192060112953186, 0, 0.11486800760030746 ], [ 0.26192060112953186, 0.26192060112953186, 0.6148679852485657 ], [ 0.37275007367134094, 0.37275007367134094, 0.4237588346004486 ], [ 0, 0.30979418754577637, 0.32224559783935547 ], [ 0, 0.37275007367134094, 0.9237588047981262 ], [ 0.6902058124542236, 0.6902058124542236, 0.32224559783935547 ], [ 0.37077921628952026, 0, 0.7130224108695984 ], [ 0, 0.6272498965263367, 0.4237588346004486 ], [ 0.6666666865348816, 0.3333333432674408, 0.5892952084541321 ], [ 0.6292207837104797, 0.6292207837104797, 0.7130224108695984 ], [ 0, 0, 0.9436895847320557 ], [ 0.7380794286727905, 0, 0.6148679852485657 ], [ 0, 0.7380794286727905, 0.6148679852485657 ], [ 0.3333333432674408, 0.6666666865348816, 0.5892952084541321 ], [ 0.6902058124542236, 0, 0.8222455978393555 ], [ 0.6272498965263367, 0, 0.4237588346004486 ], [ 0, 0, 0.44368961453437805 ], [ 0.37077921628952026, 0.37077921628952026, 0.21302242577075958 ], [ 0.37275007367134094, 0, 0.9237588047981262 ], [ 0, 0.6292207837104797, 0.21302242577075958 ], [ 0, 0.37077921628952026, 0.7130224108695984 ], [ 0, 0.6902058124542236, 0.8222455978393555 ], [ 0, 0.26192060112953186, 0.11486800760030746 ] ]
{ "a": 7.665940284729004, "b": 7.665940284729004, "c": 14.032085418701172, "alpha": 90, "beta": 90, "gamma": 120 }
185
Sb2Pd5
hard_negative
false
null
0
0.001126
-0.446074
true
[ "metallic" ]
null
mp-655
[ "Na", "As" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 33, 33, 33, 33, 33, 33 ]
24
2
[ [ 0, 0, 0.792315661907196 ], [ 0, 0, 0.29231563210487366 ], [ 0.6666666865348816, 0.3333333432674408, 0.2284047156572342 ], [ 0.3333333432674408, 0.6666666865348816, 0.728404700756073 ], [ 0.6666666865348816, 0.3333333432674408, 0.728404700756073 ], [ 0.3333333432674408, 0.6666666865348816, 0.2284047156572342 ], [ 0.3009606599807739, 0, 0.581846296787262 ], [ 0.3009606599807739, 0.3009606599807739, 0.08184626698493958 ], [ 0, 0.6990393400192261, 0.08184626698493958 ], [ 0, 0.3009606599807739, 0.581846296787262 ], [ 0.6990393400192261, 0.6990393400192261, 0.581846296787262 ], [ 0.6990393400192261, 0, 0.08184626698493958 ], [ 0.36125844717025757, 0, 0.9192696809768677 ], [ 0.36125844717025757, 0.36125844717025757, 0.41926971077919006 ], [ 0, 0.6387415528297424, 0.41926971077919006 ], [ 0, 0.36125844717025757, 0.9192696809768677 ], [ 0.6387415528297424, 0.6387415528297424, 0.9192696809768677 ], [ 0.6387415528297424, 0, 0.41926971077919006 ], [ 0.6692582964897156, 0, 0.7507750988006592 ], [ 0.6692582964897156, 0.6692582964897156, 0.25077512860298157 ], [ 0, 0.3307417035102844, 0.25077512860298157 ], [ 0, 0.6692582964897156, 0.7507750988006592 ], [ 0.3307417035102844, 0.3307417035102844, 0.7507750988006592 ], [ 0.3307417035102844, 0, 0.25077512860298157 ] ]
{ "a": 8.722957611083984, "b": 8.722957611083984, "c": 8.937734603881836, "alpha": 90, "beta": 90, "gamma": 120 }
185
Na3As
hard_negative
false
null
0.064
0
-0.552974
false
null
null