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-849081
[ "S", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.006926333531737328 ], [ 0.3333333432674408, 0.6666666865348816, 0.16238567233085632 ], [ 0.6666666865348816, 0.3333333432674408, 0.33292433619499207 ], [ 0, 0, 0.3300960063934326 ], [ 0.3333333432674408, ...
{ "a": 5.909503936767578, "b": 5.909503936767578, "c": 16.66283416748047, "alpha": 90, "beta": 90, "gamma": 120 }
146
Cr2S3
hard_negative
false
null
0
0.299641
-0.693736
true
[ "sulfide", "metallic" ]
null
mp-1182789
[ "Cl", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, ...
96
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.70831298828125 ], [ 0, 0, 0.5414419770240784 ], [ 0.6666666865348816, 0.3333333432674408, 0.5420290231704712 ], [ 0.3333333432674408, 0.6666666865348816, 0.04181100055575371 ], [ 0.6666666865348816, 0...
{ "a": 6.181822299957275, "b": 6.181822299957275, "c": 73.8529052734375, "alpha": 90, "beta": 90, "gamma": 120 }
147
FeCl3
hard_negative
false
null
0.0421
0.000755
-1.163926
false
[ "halide" ]
null
mp-1209041
[ "Si", "Ni" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 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 ]
34
2
[ [ 0.9924321174621582, 0.3290388286113739, 0.6774412989616394 ], [ 0.007567910011857748, 0.6709611415863037, 0.3225587010383606 ], [ 0.3366067409515381, 0.007567910011857748, 0.6774412989616394 ], [ 0.6633932590484619, 0.9924321174621582, 0.3225587010383606...
{ "a": 6.622173309326172, "b": 6.622173309326172, "c": 9.519820213317871, "alpha": 90, "beta": 90, "gamma": 120 }
147
Si9Ni25
hard_negative
false
null
0
0.011552
-0.438077
true
[ "metallic" ]
null
mp-1216292
[ "Co", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.24957934021949768, 0.02668866701424122, 0.2515929937362671 ], [ 0.7771093249320984, 0.7504206895828247, 0.2515929937362671 ], [ 0.9733113050460815, 0.22289066016674042, 0.2515929937362671 ], [ 0.7504206895828247, 0.9733113050460815, 0.7484070062637329 ...
{ "a": 11.335716247558594, "b": 11.335716247558594, "c": 4.096414089202881, "alpha": 90, "beta": 90, "gamma": 120 }
147
Y4Co3
hard_negative
false
null
0
0.0331
-0.113848
true
[ "metallic" ]
null
mp-1217007
[ "Co", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.6199549436569214, 0.48626211285591125, 0.7493404150009155 ], [ 0.5137379169464111, 0.13369284570217133, 0.7493404150009155 ], [ 0.8663071393966675, 0.3800450265407562, 0.7493404150009155 ], [ 0.3800450265407562, 0.5137379169464111, 0.2506595551967621 ...
{ "a": 11.006948471069336, "b": 11.006948471069336, "c": 4.010830879211426, "alpha": 90, "beta": 90, "gamma": 120 }
147
Tm4Co3
hard_negative
false
null
0
0
-0.21136
true
[ "metallic" ]
null
mp-1217743
[ "Co", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.6195266842842102, 0.4856719672679901, 0.7499520778656006 ], [ 0.5143280029296875, 0.1338547021150589, 0.7499520778656006 ], [ 0.8661453127861023, 0.3804733157157898, 0.7499520778656006 ], [ 0.3804733157157898, 0.5143280029296875, 0.250047892332077 ],...
{ "a": 11.31552505493164, "b": 11.31552505493164, "c": 4.038810729980469, "alpha": 90, "beta": 90, "gamma": 120 }
147
Tb4Co3
hard_negative
false
null
0
0.014821
-0.137214
true
[ "metallic" ]
null
mp-1219339
[ "Si", "Rh" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
33
2
[ [ 0.16560900211334229, 0.5497120022773743, 0.2500790059566498 ], [ 0.45028799772262573, 0.615896999835968, 0.2500790059566498 ], [ 0.384103000164032, 0.8343909978866577, 0.2500790059566498 ], [ 0.8343909978866577, 0.45028799772262573, 0.7499210238456726 ...
{ "a": 11.998597145080566, "b": 11.998597145080566, "c": 3.6340479850769043, "alpha": 90, "beta": 90, "gamma": 120 }
147
Si13Rh20
hard_negative
false
null
0
0.05579
-0.788048
true
[ "metallic" ]
null
mp-1222465
[ "Co", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.5136610269546509, 0.37997716665267944, 0.2507147789001465 ], [ 0.8663161396980286, 0.4863389730453491, 0.2507147789001465 ], [ 0.6200228333473206, 0.13368384540081024, 0.2507147789001465 ], [ 0.4863389730453491, 0.6200228333473206, 0.7492852210998535 ...
{ "a": 10.897445678710938, "b": 10.897445678710938, "c": 3.966366767883301, "alpha": 90, "beta": 90, "gamma": 120 }
147
Lu4Co3
hard_negative
false
null
0
0
-0.244287
true
[ "metallic" ]
null
mp-1224199
[ "Co", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.8663191795349121, 0.38035547733306885, 0.749607503414154 ], [ 0.6196445226669312, 0.48596370220184326, 0.749607503414154 ], [ 0.5140362977981567, 0.1336808055639267, 0.749607503414154 ], [ 0.1336808055639267, 0.6196445226669312, 0.25039252638816833 ]...
{ "a": 11.135848045349121, "b": 11.135848045349121, "c": 4.043486595153809, "alpha": 90, "beta": 90, "gamma": 120 }
147
Ho4Co3
hard_negative
false
null
0
0.01272
-0.167989
true
[ "metallic" ]
null
mp-1225451
[ "Co", "Dy" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.6191365122795105, 0.4847851097583771, 0.7484198808670044 ], [ 0.5152149200439453, 0.1343514323234558, 0.7484198808670044 ], [ 0.8656485676765442, 0.3808634877204895, 0.7484198808670044 ], [ 0.3808634877204895, 0.5152149200439453, 0.2515801191329956 ]...
{ "a": 11.26549243927002, "b": 11.26549243927002, "c": 4.015587329864502, "alpha": 90, "beta": 90, "gamma": 120 }
147
Dy4Co3
hard_negative
false
null
0
0.015904
-0.148965
true
[ "metallic" ]
null
mp-1225765
[ "Co", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.5141505599021912, 0.13399077951908112, 0.7496225237846375 ], [ 0.8660092353820801, 0.38015976548194885, 0.7496225237846375 ], [ 0.6198402643203735, 0.4858494699001312, 0.7496225237846375 ], [ 0.4858494699001312, 0.8660092353820801, 0.25037747621536255 ...
{ "a": 11.06369686126709, "b": 11.06369686126709, "c": 4.022634983062744, "alpha": 90, "beta": 90, "gamma": 120 }
147
Er4Co3
hard_negative
false
null
0
0.015228
-0.191864
true
[ "metallic" ]
null
mp-1225806
[ "Co", "Gd" ]
[ 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
21
2
[ [ 0.5143240094184875, 0.3794400095939636, 0.25082799792289734 ], [ 0.8651160001754761, 0.48567599058151245, 0.25082799792289734 ], [ 0.6205599904060364, 0.13488399982452393, 0.25082799792289734 ], [ 0.48567599058151245, 0.6205599904060364, 0.74917197227478...
{ "a": 11.327790260314941, "b": 11.327790260314941, "c": 4.0785908699035645, "alpha": 90, "beta": 90, "gamma": 120 }
147
Gd4Co3
hard_negative
false
null
0
0
-0.123765
true
[ "metallic" ]
null
mp-15843
[ "Ge", "Pd" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 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 ]
34
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.02038717083632946 ], [ 0.3333333432674408, 0.6666666865348816, 0.9796128273010254 ], [ 0.343293160200119, 0.3358500003814697, 0.3214455842971802 ], [ 0.9925568699836731, 0.656706869602203...
{ "a": 7.409067153930664, "b": 7.409067153930664, "c": 10.661861419677734, "alpha": 90, "beta": 90, "gamma": 120 }
147
Ge9Pd25
hard_negative
false
null
0
0.011116
-0.453063
true
[ "metallic" ]
null
mp-32644
[ "Cl", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
51
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.7873759865760803 ], [ 0.3333333432674408, 0.6666666865348816, 0.9562960267066956 ], [ 0.3333333432674408, 0.6666666865348816, 0.127237007021904 ], [ 0.3333333432674408, 0.6666666865348816, 0.2949570119380951 ],...
{ "a": 8.185422897338867, "b": 8.185422897338867, "c": 23.352092742919922, "alpha": 90, "beta": 90, "gamma": 120 }
147
Pr5Cl12
hard_negative
false
null
0
0.08935
-2.350917
true
[ "halide", "metallic" ]
null
mp-567550
[ "In", "Au" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, ...
60
2
[ [ 0.690750002861023, 0.1658100038766861, 0.4608980119228363 ], [ 0.524940013885498, 0.690750002861023, 0.5391020178794861 ], [ 0.14104099571704865, 0.6431009769439697, 0.04123599827289581 ], [ 0.4979400038719177, 0.14104099571704865, 0.9587640166282654 ]...
{ "a": 12.509380340576172, "b": 12.509380340576172, "c": 8.749732971191406, "alpha": 90, "beta": 90, "gamma": 120 }
147
In3Au7
hard_negative
false
null
0
0.002375
-0.171849
true
[ "metallic" ]
null
mp-672264
[ "N", "W" ]
[ 74, 74, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
38
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.007833999581634998 ], [ 0.6666666865348816, 0.3333333432674408, 0.9921659827232361 ], [ 0.46511632204055786, 0.2373056709766388, 0.8430489897727966 ], [ 0.22781066596508026, 0.46511632204055786, 0.156950995326042...
{ "a": 9.51656436920166, "b": 9.51656436920166, "c": 7.315269947052002, "alpha": 90, "beta": 90, "gamma": 120 }
147
WN18
general_inorganic
false
null
1.7919
0.646768
0.573438
false
null
null
mp-1074405
[ "Mg", "Si" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
42
2
[ [ 0.7593996524810791, 0.6510473489761353, 0.49437034130096436 ], [ 0.8916476368904114, 0.2406003326177597, 0.49437034130096436 ], [ 0, 0, 0.5 ], [ 0.34895268082618713, 0.10835233330726624, 0.49437034130096436 ], [ 0.10835233330726624, 0.7593996...
{ "a": 10.79848861694336, "b": 10.79848861694336, "c": 7.933253288269043, "alpha": 90, "beta": 90, "gamma": 120 }
148
Mg4Si3
hard_negative
false
null
0
0.138242
0.045157
true
[ "metallic" ]
null
mp-1078114
[ "Cl", "Re" ]
[ 75, 75, 75, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
21
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.3635932207107544, 0.34036919474601746, 0.2543138563632965 ], [ 0.9767760038375854, 0.63640677928924...
{ "a": 6.0964813232421875, "b": 6.0964813232421875, "c": 16.656164169311523, "alpha": 90, "beta": 90, "gamma": 120 }
148
ReCl6
hard_negative
false
null
0
0
-0.614097
true
[ "halide", "metallic" ]
null
mp-1078195
[ "Si", "I" ]
[ 14, 14, 14, 14, 14, 14, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.28216439485549927 ], [ 0, 0, 0.05116894096136093 ], [ 0.3333333432674408, 0.6666666865348816, 0.6154977083206177 ], [ 0.6666666865348816, 0.3333333432674408, 0.38450226187705994 ], [ 0, 0, 0.94883...
{ "a": 7.368175506591797, "b": 7.368175506591797, "c": 22.95134735107422, "alpha": 90, "beta": 90, "gamma": 120 }
148
SiI3
general_inorganic
false
null
2.9566
0
-0.656745
false
[ "halide" ]
null
mp-1080320
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, ...
54
2
[ [ 0.6707460284233093, 0.6909949779510498, 0.572471022605896 ], [ 0.020248999819159508, 0.32925400137901306, 0.572471022605896 ], [ 0.3090049922466278, 0.9797509908676147, 0.572471022605896 ], [ 0.32925400137901306, 0.3090049922466278, 0.4275290071964264 ...
{ "a": 14.146082878112793, "b": 14.146082878112793, "c": 13.591231346130371, "alpha": 90, "beta": 90, "gamma": 120 }
148
CeSe2
general_inorganic
false
null
0.2701
0.356342
-1.582786
false
null
null
mp-1101826
[ "S", "Ir" ]
[ 77, 77, 77, 77, 77, 77, 77, 77, 77, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
33
2
[ [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.8333333134651184, 0.1666666716337204, 0.6666666865348816 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.166666...
{ "a": 7.992356300354004, "b": 7.992356300354004, "c": 9.979239463806152, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ir3S8
hard_negative
false
null
0
0
-0.421794
true
[ "sulfide", "metallic" ]
null
mp-1102303
[ "Na", "Pu" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94 ]
36
2
[ [ 0.8250073194503784, 0.8855836391448975, 0.3420276641845703 ], [ 0.11441633105278015, 0.939423680305481, 0.3420276641845703 ], [ 0.06057633459568024, 0.1749926656484604, 0.3420276641845703 ], [ 0.1749926656484604, 0.11441633105278015, 0.6579723358154297 ...
{ "a": 12.490765571594238, "b": 12.490765571594238, "c": 8.664087295532227, "alpha": 90, "beta": 90, "gamma": 120 }
148
NaPu
hard_negative
false
null
0
0.588802
0.588802
true
[ "metallic" ]
null
mp-1103688
[ "Nd", "Pt" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.8327944278717041, 0.2905197739601135, 0.573211133480072 ], [ 0.12439200282096863, 0.5005388855934143, 0.9065444469451904 ], [ 0.042813558131456375, 0.20894134044647217, 0.23987779021263123 ], [ 0.8338721990585327, 0.042813558131456375, 0.76012223958969...
{ "a": 13.664624214172363, "b": 13.664624214172363, "c": 5.801731586456299, "alpha": 90, "beta": 90, "gamma": 120 }
148
Nd3Pt4
hard_negative
false
null
0
0.011985
-1.085074
true
[ "metallic" ]
null
mp-1103692
[ "Rh", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.46184465289115906 ], [ 0.3333333432674408, 0.6666666865348816, 0.8714886903762817 ], [ 0.09275533258914948, 0.4099036753177643, 0.07322566956281662 ], [ 0.5900963544845581, 0.682851672172...
{ "a": 8.727222442626953, "b": 8.727222442626953, "c": 16.486141204833984, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ce3Rh2
hard_negative
false
null
0
0.032866
-0.610885
true
[ "metallic" ]
null
mp-1103851
[ "Pd", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 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
[ [ 0.4575600326061249, 0.16701406240463257, 0.5732648968696594 ], [ 0.3761207163333893, 0.8757733106613159, 0.9065982103347778 ], [ 0.16631926596164703, 0.9572126269340515, 0.23993155360221863 ], [ 0.20910663902759552, 0.16631926596164703, 0.760068476200103...
{ "a": 13.779419898986816, "b": 13.779419898986816, "c": 5.770084381103516, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ce3Pd4
hard_negative
false
null
0
0
-0.795991
true
[ "metallic" ]
null
mp-1103863
[ "Ho", "Pt" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.49889761209487915, 0.3753732442855835, 0.09595688432455063 ], [ 0.20980897545814514, 0.16776905953884125, 0.7626235485076904 ], [ 0.2912934124469757, 0.45685771107673645, 0.42929020524024963 ], [ 0.16776905953884125, 0.9579600691795349, 0.2373764514923...
{ "a": 13.090399742126465, "b": 13.090399742126465, "c": 5.684764385223389, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ho3Pt4
hard_negative
false
null
0
0.003519
-1.361814
true
[ "metallic" ]
null
mp-1103963
[ "Pd", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 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
[ [ 0.1616407334804535, 0.706683337688446, 0.43259763717651367 ], [ 0.8783759474754333, 0.5050259232521057, 0.09926430135965347 ], [ 0.9599832892417908, 0.7882906794548035, 0.7659309506416321 ], [ 0.5050259232521057, 0.6266499757766724, 0.9007356762886047 ...
{ "a": 12.83447551727295, "b": 12.83447551727295, "c": 5.644432544708252, "alpha": 90, "beta": 90, "gamma": 120 }
148
Lu3Pd4
hard_negative
false
null
0
0
-1.024979
true
[ "metallic" ]
null
mp-1103985
[ "Nd", "Pt" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.46790164709091187 ], [ 0.3333333432674408, 0.6666666865348816, 0.8654317259788513 ], [ 0.3454245924949646, 0.420076459646225, 0.25848180055618286 ], [ 0.07465185970067978, 0.6545754075050...
{ "a": 8.98758602142334, "b": 8.98758602142334, "c": 17.074424743652344, "alpha": 90, "beta": 90, "gamma": 120 }
148
Nd3Pt2
hard_negative
false
null
0
0.006927
-0.932935
true
[ "metallic" ]
null
mp-1104019
[ "Y", "Pd" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 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
[ [ 0.8310877680778503, 0.04112805426120758, 0.7630754709243774 ], [ 0.5433736443519592, 0.8355789184570312, 0.42974215745925903 ], [ 0.6255385875701904, 0.12329302728176117, 0.09640882909297943 ], [ 0.8355789184570312, 0.292205274105072, 0.570257842540741 ...
{ "a": 13.214219093322754, "b": 13.214219093322754, "c": 5.729390621185303, "alpha": 90, "beta": 90, "gamma": 120 }
148
Y3Pd4
hard_negative
false
null
0
0
-0.93508
true
[ "metallic" ]
null
mp-1104074
[ "Sr", "Pt" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.8687816262245178 ], [ 0.3333333432674408, 0.6666666865348816, 0.464551717042923 ], [ 0.6001905798912048, 0.9173265099525452, 0.07301373034715652 ], [ 0.08267346769571304, 0.68286406993865...
{ "a": 9.367982864379883, "b": 9.367982864379883, "c": 17.735002517700195, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sr3Pt2
hard_negative
false
null
0
0
-0.788312
true
[ "metallic" ]
null
mp-1104088
[ "Pd", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 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
[ [ 0.12366197258234024, 0.6253896951675415, 0.9038486480712891 ], [ 0.041276998817920685, 0.8316056132316589, 0.23718199133872986 ], [ 0.8350610136985779, 0.5430046916007996, 0.5705153346061707 ], [ 0.876338005065918, 0.3746103346347809, 0.09615134447813034...
{ "a": 13.216757774353027, "b": 13.216757774353027, "c": 5.723844528198242, "alpha": 90, "beta": 90, "gamma": 120 }
148
Tb3Pd4
hard_negative
false
null
0
0
-0.960877
true
[ "metallic" ]
null
mp-1104136
[ "Er", "Pt" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.12369827181100845, 0.6247990727424622, 0.9042618870735168 ], [ 0.04186762124300003, 0.8322325348854065, 0.23759521543979645 ], [ 0.8344340920448303, 0.5429683923721313, 0.5709285736083984 ], [ 0.8763017058372498, 0.37520095705986023, 0.0957381129264831...
{ "a": 13.016624450683594, "b": 13.016624450683594, "c": 5.669895648956299, "alpha": 90, "beta": 90, "gamma": 120 }
148
Er3Pt4
hard_negative
false
null
0
0.003951
-1.373413
true
[ "metallic" ]
null
mp-1104158
[ "Rh", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
45
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.5371155142784119 ], [ 0.6666666865348816, 0.3333333432674408, 0.12955114245414734 ], [ 0.9106473922729492, 0.5945155620574951, 0.9267389178276062 ...
{ "a": 8.927733421325684, "b": 8.927733421325684, "c": 16.93027687072754, "alpha": 90, "beta": 90, "gamma": 120 }
148
Pr3Rh2
hard_negative
false
null
0
0
-0.573743
true
[ "metallic" ]
null
mp-1104164
[ "Ba", "Au" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.46986085176467896 ], [ 0.3333333432674408, 0.6666666865348816, 0.8634724617004395 ], [ 0.33819201588630676, 0.4070453643798828, 0.2584223747253418 ], [ 0.06885334104299545, 0.661807954311...
{ "a": 10.118317604064941, "b": 10.118317604064941, "c": 19.648853302001953, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ba3Au2
hard_negative
false
null
0
0
-0.606023
true
[ "metallic" ]
null
mp-1104177
[ "Pr", "Pt" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.4676932096481323 ], [ 0.3333333432674408, 0.6666666865348816, 0.8656401038169861 ], [ 0.34605225920677185, 0.4202616214752197, 0.25844651460647583 ], [ 0.07420936226844788, 0.653947770595...
{ "a": 9.055265426635742, "b": 9.055265426635742, "c": 17.217350006103516, "alpha": 90, "beta": 90, "gamma": 120 }
148
Pr3Pt2
hard_negative
false
null
0
0.011333
-0.896489
true
[ "metallic" ]
null
mp-1104184
[ "Pd", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 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
[ [ 0.12397385388612747, 0.6239011883735657, 0.9054675102233887 ], [ 0.04276549071073532, 0.8334060311317444, 0.23880082368850708 ], [ 0.8332606554031372, 0.5426928400993347, 0.5721341371536255 ], [ 0.8760261535644531, 0.3760988116264343, 0.09453251212835312...
{ "a": 13.802677154541016, "b": 13.802677154541016, "c": 5.828948020935059, "alpha": 90, "beta": 90, "gamma": 120 }
148
Pr3Pd4
hard_negative
false
null
0
0
-0.787382
true
[ "metallic" ]
null
mp-1104199
[ "Pd", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 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
[ [ 0.833612322807312, 0.5429208278656006, 0.5719099044799805 ], [ 0.12374584376811981, 0.6240248680114746, 0.9052432775497437 ], [ 0.04264182224869728, 0.8330543637275696, 0.23857659101486206 ], [ 0.166387677192688, 0.4570791721343994, 0.42809006571769714 ...
{ "a": 13.676898002624512, "b": 13.676898002624512, "c": 5.811585903167725, "alpha": 90, "beta": 90, "gamma": 120 }
148
Nd3Pd4
hard_negative
false
null
0
0
-0.817928
true
[ "metallic" ]
null
mp-1104206
[ "Pd", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 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
[ [ 0.16376161575317383, 0.7075158357620239, 0.4305260181427002 ], [ 0.8770875334739685, 0.5029050707817078, 0.09719268232584 ], [ 0.9591508507728577, 0.7895791530609131, 0.7638593316078186 ], [ 0.5029050707817078, 0.6258175373077393, 0.9028072953224182 ],...
{ "a": 13.09311294555664, "b": 13.09311294555664, "c": 5.695000171661377, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ho3Pd4
hard_negative
false
null
0
0
-0.982563
true
[ "metallic" ]
null
mp-1104294
[ "Ce", "Pt" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.0429520383477211, 0.20903079211711884, 0.2410128116607666 ], [ 0.8327454328536987, 0.2903812825679779, 0.574346125125885 ], [ 0.12430254369974136, 0.5005879402160645, 0.9076794981956482 ], [ 0.6237146258354187, 0.12430254369974136, 0.0923205241560936 ...
{ "a": 13.685404777526855, "b": 13.685404777526855, "c": 5.753419399261475, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ce3Pt4
hard_negative
false
null
0
0
-1.208953
true
[ "metallic" ]
null
mp-1104303
[ "La", "Ir" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.46988534927368164 ], [ 0.3333333432674408, 0.6666666865348816, 0.8634479641914368 ], [ 0.3215489983558655, 0.40052834153175354, 0.07342716306447983 ], [ 0.07897934317588806, 0.67845100164...
{ "a": 8.89856243133545, "b": 8.89856243133545, "c": 17.5134334564209, "alpha": 90, "beta": 90, "gamma": 120 }
148
La3Ir2
hard_negative
false
null
0
0
-0.687902
true
[ "metallic" ]
null
mp-1104311
[ "Pd", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 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
[ [ 0.8323996067047119, 0.042065542191267014, 0.7620974779129028 ], [ 0.542999267578125, 0.8342670798301697, 0.42876413464546204 ], [ 0.6246011257171631, 0.1236673891544342, 0.09543078392744064 ], [ 0.8342670798301697, 0.2912677824497223, 0.5712358951568604 ...
{ "a": 13.484048843383789, "b": 13.484048843383789, "c": 5.776582717895508, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sm3Pd4
hard_negative
false
null
0
0
-0.889192
true
[ "metallic" ]
null
mp-1104388
[ "Y", "Pd" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.8718925714492798 ], [ 0.3333333432674408, 0.6666666865348816, 0.4614407420158386 ], [ 0.3188152611255646, 0.9030585885047913, 0.07413741201162338 ], [ 0.5842432975769043, 0.68118470907211...
{ "a": 8.774991035461426, "b": 8.774991035461426, "c": 16.576997756958008, "alpha": 90, "beta": 90, "gamma": 120 }
148
Y3Pd2
hard_negative
false
null
0
0.012318
-0.735864
true
[ "metallic" ]
null
mp-1104399
[ "Pd", "Dy" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 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
[ [ 0.4564758241176605, 0.292287141084671, 0.5695576667785645 ], [ 0.3743795156478882, 0.4975219964981079, 0.9028910398483276 ], [ 0.1691446751356125, 0.21019086241722107, 0.23622435331344604 ], [ 0.21019086241722107, 0.04104618355631828, 0.763775646686554 ...
{ "a": 13.15576171875, "b": 13.15576171875, "c": 5.70986270904541, "alpha": 90, "beta": 90, "gamma": 120 }
148
Dy3Pd4
hard_negative
false
null
0
0
-0.972569
true
[ "metallic" ]
null
mp-1104435
[ "Pd", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 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
[ [ 0.8330510854721069, 0.5425770878791809, 0.572986364364624 ], [ 0.1240895539522171, 0.6238073110580444, 0.9063196778297424 ], [ 0.04285937175154686, 0.8336156010627747, 0.23965303599834442 ], [ 0.16694892942905426, 0.4574228823184967, 0.427013635635376 ...
{ "a": 14.008865356445312, "b": 14.008865356445312, "c": 5.808917045593262, "alpha": 90, "beta": 90, "gamma": 120 }
148
La3Pd4
hard_negative
false
null
0
0
-0.865354
true
[ "metallic" ]
null
mp-1104457
[ "Eu", "Au" ]
[ 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, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.8650790452957153 ], [ 0.3333333432674408, 0.6666666865348816, 0.4682542681694031 ], [ 0.5870325565338135, 0.9160786867141724, 0.07393229752779007 ], [ 0.08392129093408585, 0.6709538102149...
{ "a": 9.285633087158203, "b": 9.285633087158203, "c": 18.065006256103516, "alpha": 90, "beta": 90, "gamma": 120 }
148
Eu3Au2
hard_negative
false
null
0
0
-0.691729
true
[ "metallic" ]
null
mp-1104495
[ "Rh", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.4640098214149475 ], [ 0.3333333432674408, 0.6666666865348816, 0.8693234920501709 ], [ 0.3147023320198059, 0.40256622433662415, 0.07376837730407715 ], [ 0.08786390721797943, 0.685297667980...
{ "a": 8.9527006149292, "b": 8.9527006149292, "c": 17.18638038635254, "alpha": 90, "beta": 90, "gamma": 120 }
148
La3Rh2
hard_negative
false
null
0
0.006689
-0.661729
true
[ "metallic" ]
null
mp-1104661
[ "Ca", "Pd" ]
[ 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, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
45
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.5372260808944702 ], [ 0.6666666865348816, 0.3333333432674408, 0.12944062054157257 ], [ 0.9284040927886963, 0.5833473801612854, 0.7399073243141174 ...
{ "a": 8.940268516540527, "b": 8.940268516540527, "c": 16.911474227905273, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ca3Pd2
hard_negative
false
null
0
0
-0.61495
true
[ "metallic" ]
null
mp-1104664
[ "Dy", "Pt" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.8341894745826721, 0.5429001450538635, 0.5712697505950928 ], [ 0.12376653403043747, 0.624622642993927, 0.9046030640602112 ], [ 0.0420440137386322, 0.8324772119522095, 0.23793640732765198 ], [ 0.16581055521965027, 0.45709988474845886, 0.4287302494049072 ...
{ "a": 13.15453815460205, "b": 13.15453815460205, "c": 5.698770523071289, "alpha": 90, "beta": 90, "gamma": 120 }
148
Dy3Pt4
hard_negative
false
null
0
0.001948
-1.352226
true
[ "metallic" ]
null
mp-1104675
[ "Pd", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 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
[ [ 0.17043571174144745, 0.2110389769077301, 0.23482751846313477 ], [ 0.4556276798248291, 0.29273006319999695, 0.5681608319282532 ], [ 0.37393659353256226, 0.49623095989227295, 0.9014942049980164 ], [ 0.49623095989227295, 0.1222943589091301, 0.09850581735372...
{ "a": 12.954960823059082, "b": 12.954960823059082, "c": 5.668119430541992, "alpha": 90, "beta": 90, "gamma": 120 }
148
Tm3Pd4
hard_negative
false
null
0
0
-1.008149
true
[ "metallic" ]
null
mp-1104698
[ "Eu", "Pt" ]
[ 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, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.46449366211891174 ], [ 0.3333333432674408, 0.6666666865348816, 0.868839681148529 ], [ 0.0724976658821106, 0.41648733615875244, 0.26005932688713074 ], [ 0.5835126638412476, 0.6560103297233...
{ "a": 9.194829940795898, "b": 9.194829940795898, "c": 17.335952758789062, "alpha": 90, "beta": 90, "gamma": 120 }
148
Eu3Pt2
hard_negative
false
null
0
0
-0.863425
true
[ "metallic" ]
null
mp-1104731
[ "Ce", "Pt" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.8737186789512634 ], [ 0.3333333432674408, 0.6666666865348816, 0.45961466431617737 ], [ 0.3165319859981537, 0.9053400158882141, 0.0724409967660904 ], [ 0.588808000087738, 0.683467984199523...
{ "a": 8.957314491271973, "b": 8.957314491271973, "c": 16.638513565063477, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ce3Pt2
hard_negative
false
null
0
0.031002
-0.955869
true
[ "metallic" ]
null
mp-1104743
[ "Rh", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
45
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.8703432083129883 ], [ 0.3333333432674408, 0.6666666865348816, 0.4629901349544525 ], [ 0.5768429636955261, 0.9268283247947693, 0.25973135232925415 ...
{ "a": 8.869925498962402, "b": 8.869925498962402, "c": 16.74803352355957, "alpha": 90, "beta": 90, "gamma": 120 }
148
Nd3Rh2
hard_negative
false
null
0
0
-0.61556
true
[ "metallic" ]
null
mp-1104753
[ "La", "Pt" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.467253178358078 ], [ 0.3333333432674408, 0.6666666865348816, 0.8660801649093628 ], [ 0.07054951041936874, 0.41942059993743896, 0.2578653395175934 ], [ 0.580579400062561, 0.651128888130188...
{ "a": 9.140317916870117, "b": 9.140317916870117, "c": 17.38578224182129, "alpha": 90, "beta": 90, "gamma": 120 }
148
La3Pt2
hard_negative
false
null
0
0.005386
-1.073695
true
[ "metallic" ]
null
mp-1104774
[ "Pd", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 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
[ [ 0.16324631869792938, 0.7074661254882812, 0.4312346577644348 ], [ 0.8775531053543091, 0.503420352935791, 0.09790131449699402 ], [ 0.9592005610466003, 0.7891135215759277, 0.7645679712295532 ], [ 0.503420352935791, 0.6258671879768372, 0.9020987153053284 ]...
{ "a": 13.01651382446289, "b": 13.01651382446289, "c": 5.681006908416748, "alpha": 90, "beta": 90, "gamma": 120 }
148
Er3Pd4
hard_negative
false
null
0
0
-0.993085
true
[ "metallic" ]
null
mp-1104800
[ "Sm", "Pt" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.8340536952018738, 0.04328284040093422, 0.7610408663749695 ], [ 0.5425624251365662, 0.832612931728363, 0.4277075529098511 ], [ 0.6233838200569153, 0.12410421669483185, 0.09437420964241028 ], [ 0.832612931728363, 0.2900505065917969, 0.5722924470901489 ...
{ "a": 13.48536205291748, "b": 13.48536205291748, "c": 5.75928258895874, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sm3Pt4
hard_negative
false
null
0
0.003384
-1.135396
true
[ "metallic" ]
null
mp-1104814
[ "Ni", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
45
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.2069639414548874 ], [ 0, 0, 0.7930360436439514 ], [ 0.9790434241294861, 0.2359839677810669, 0.40725022554397583 ], [ 0.2569405436515808, 0.020956583321094513, 0.40725...
{ "a": 8.47636604309082, "b": 8.47636604309082, "c": 15.59786319732666, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ho3Ni2
hard_negative
false
null
0
0.018188
-0.356166
true
[ "metallic" ]
null
mp-1104856
[ "La", "Pt" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.4583222270011902, 0.2915898263454437, 0.5748726725578308 ], [ 0.37507686018943787, 0.5000657439231873, 0.9082059860229492 ], [ 0.16660091280937195, 0.2083444446325302, 0.24153932929039001 ], [ 0.2083444446325302, 0.04174352064728737, 0.7584606409072876...
{ "a": 13.917526245117188, "b": 13.917526245117188, "c": 5.841111660003662, "alpha": 90, "beta": 90, "gamma": 120 }
148
La3Pt4
hard_negative
false
null
0
0.003908
-1.255424
true
[ "metallic" ]
null
mp-1104864
[ "Tb", "Pt" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.12417969107627869, 0.6242256164550781, 0.9051632881164551 ], [ 0.042441025376319885, 0.8332873582839966, 0.23849664628505707 ], [ 0.8333792686462402, 0.5424869656562805, 0.5718299746513367 ], [ 0.8758203387260437, 0.3757743537425995, 0.0948366895318031...
{ "a": 13.221558570861816, "b": 13.221558570861816, "c": 5.709251403808594, "alpha": 90, "beta": 90, "gamma": 120 }
148
Tb3Pt4
hard_negative
false
null
0
0.000179
-1.340011
true
[ "metallic" ]
null
mp-1104877
[ "Lu", "Pt" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.16400374472141266, 0.7083595991134644, 0.43095847964286804 ], [ 0.8776891827583313, 0.5026628971099854, 0.09762513637542725 ], [ 0.9583070874214172, 0.7889775037765503, 0.7642918229103088 ], [ 0.5026628971099854, 0.6249737739562988, 0.9023748636245728 ...
{ "a": 12.842415809631348, "b": 12.842415809631348, "c": 5.636384963989258, "alpha": 90, "beta": 90, "gamma": 120 }
148
Lu3Pt4
hard_negative
false
null
0
0.005473
-1.402308
true
[ "metallic" ]
null
mp-1105001
[ "Tm", "Pt" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
[ [ 0.12308287620544434, 0.6248716115951538, 0.9033931493759155 ], [ 0.041795048862695694, 0.8315445780754089, 0.23672649264335632 ], [ 0.8351220488548279, 0.5435838103294373, 0.5700598359107971 ], [ 0.8769171237945557, 0.3751283884048462, 0.0966068431735038...
{ "a": 12.959649085998535, "b": 12.959649085998535, "c": 5.654594421386719, "alpha": 90, "beta": 90, "gamma": 120 }
148
Tm3Pt4
hard_negative
false
null
0
0.004839
-1.388355
true
[ "metallic" ]
null
mp-1105083
[ "Pd", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 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
[ [ 0.830775260925293, 0.04051000252366066, 0.7633153796195984 ], [ 0.5430681109428406, 0.8358914256095886, 0.4299820363521576 ], [ 0.6261566877365112, 0.12359857559204102, 0.09664870798587799 ], [ 0.8358914256095886, 0.29282334446907043, 0.57001793384552 ...
{ "a": 13.837663650512695, "b": 13.837663650512695, "c": 5.772554874420166, "alpha": 90, "beta": 90, "gamma": 120 }
148
Th3Pd4
hard_negative
false
null
0
0
-0.832305
true
[ "metallic" ]
null
mp-1105286
[ "Pd", "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, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
45
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.3701573312282562 ], [ 0.3333333432674408, 0.6666666865348816, 0.9631760120391846 ], [ 0.9245817065238953, 0.5788708925247192, 0.23975305259227753 ...
{ "a": 9.14815902709961, "b": 9.14815902709961, "c": 17.313186645507812, "alpha": 90, "beta": 90, "gamma": 120 }
148
Eu3Pd2
hard_negative
false
null
0
0
-0.630571
true
[ "metallic" ]
null
mp-1195805
[ "Ga", "Mo" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, ...
147
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1666666716337204, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0.87074518...
{ "a": 13.92714786529541, "b": 13.92714786529541, "c": 14.8843412399292, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ga41Mo8
hard_negative
false
null
0
0.002637
-0.133334
true
[ "metallic" ]
null
mp-1199295
[ "Cd", "Ir" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, ...
147
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.1666666716337204, 0.3333333432674408, 0.3333333432674408 ], [ 0.01502985...
{ "a": 14.971967697143555, "b": 14.971967697143555, "c": 16.064659118652344, "alpha": 90, "beta": 90, "gamma": 120 }
148
Cd41Ir8
hard_negative
false
null
0
0
-0.099036
true
[ "metallic" ]
null
mp-1215377
[ "O", "Zr" ]
[ 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, 40, 40, 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
45
2
[ [ 0.3327825665473938, 0.9961082339286804, 0.9590541124343872 ], [ 0.9925087094306946, 0.3243102729320526, 0.7919838428497314 ], [ 0.6633257269859314, 0.6672174334526062, 0.9590541124343872 ], [ 0.33180153369903564, 0.007491263560950756, 0.7919838428497314 ...
{ "a": 5.652337551116943, "b": 5.652337551116943, "c": 31.125831604003906, "alpha": 90, "beta": 90, "gamma": 120 }
148
Zr4O
hard_negative
false
null
0
0
-1.240729
true
[ "oxide", "metallic" ]
null
mp-1215634
[ "Zr", "Te" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 0, 0.16065332293510437 ], [ 0, 0, 0.8393466472625732 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.33...
{ "a": 7.030399799346924, "b": 7.030399799346924, "c": 20.26487159729004, "alpha": 90, "beta": 90, "gamma": 120 }
148
Zr2Te3
hard_negative
false
null
0
0.001632
-1.074035
true
[ "metallic" ]
null
mp-1217180
[ "Ti", "Te" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 0, 0.16005754470825195 ], [ 0, 0, 0.839942455291748 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.333...
{ "a": 6.8458075523376465, "b": 6.8458075523376465, "c": 19.002164840698242, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ti2Te3
hard_negative
false
null
0
0.004201
-0.847946
true
[ "metallic" ]
null
mp-1217357
[ "Te", "Ir" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
33
2
[ [ 0.6678344011306763, 0.08113124966621399, 0.4563182294368744 ], [ 0.4132968783378601, 0.33216559886932373, 0.4563182294368744 ], [ 0.9188687205314636, 0.5867031216621399, 0.4563182294368744 ], [ 0, 0, 0.6318031549453735 ], [ 0.33216559886932373, ...
{ "a": 9.266650199890137, "b": 9.266650199890137, "c": 11.101751327514648, "alpha": 90, "beta": 90, "gamma": 120 }
148
Te8Ir3
hard_negative
false
null
0
0
-0.304145
true
[ "metallic" ]
null
mp-1218673
[ "Zn", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, ...
165
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.20833534002304077 ], [ 0.3333333432674408, 0.6666666865348816, 0.042262665927410126 ], [ 0, 0, 0.12499800324440002 ], [ 0.3333333432674408, 0.6666666865348816, 0.2910706698894501 ], [ 0.3333333432674408, ...
{ "a": 8.72452163696289, "b": 8.72452163696289, "c": 42.262550354003906, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sr4Zn51
hard_negative
false
null
0
0.006455
-0.195849
true
[ "metallic" ]
null
mp-1224444
[ "Te", "Hf" ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
30
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0, 0, 0.16046437621116638 ], [ 0, 0, 0.8395355939865112 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.33...
{ "a": 7.0056538581848145, "b": 7.0056538581848145, "c": 19.79159927368164, "alpha": 90, "beta": 90, "gamma": 120 }
148
Hf2Te3
hard_negative
false
null
0
0.018905
-0.899685
true
[ "metallic" ]
null
mp-1226090
[ "Co", "Te" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
33
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5039121508598328 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.8294211626052856 ], [ 0.3333333432674408, 0.6666666865348816, 0.33259275555610657 ...
{ "a": 6.811436653137207, "b": 6.811436653137207, "c": 16.067232131958008, "alpha": 90, "beta": 90, "gamma": 120 }
148
Co5Te6
hard_negative
false
null
0
0.079322
-0.071944
true
[ "metallic" ]
null
mp-1227465
[ "Ca", "Zn" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, ...
165
2
[ [ 0, 0, 0.12500500679016113 ], [ 0.3333333432674408, 0.6666666865348816, 0.29117467999458313 ], [ 0.6666666865348816, 0.3333333432674408, 0.20832833647727966 ], [ 0.3333333432674408, 0.6666666865348816, 0.042158666998147964 ], [ 0.6666666865348816,...
{ "a": 8.656116485595703, "b": 8.656116485595703, "c": 42.03596496582031, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ca4Zn51
hard_negative
false
null
0
0
-0.153463
true
[ "metallic" ]
null
mp-1227723
[ "Zn", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, ...
165
2
[ [ 0, 0, 0.8750699758529663 ], [ 0.3333333432674408, 0.6666666865348816, 0.04209866747260094 ], [ 0.3333333432674408, 0.6666666865348816, 0.7915966510772705 ], [ 0.6666666865348816, 0.3333333432674408, 0.9579013586044312 ], [ 0.6666666865348816, ...
{ "a": 8.606521606445312, "b": 8.606521606445312, "c": 41.83481216430664, "alpha": 90, "beta": 90, "gamma": 120 }
148
Eu4Zn51
hard_negative
false
null
0
0
-0.179616
true
[ "metallic" ]
null
mp-1237171
[ "K", "Pu" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94 ]
36
2
[ [ 0.934799313545227, 0.8173836469650269, 0.666188657283783 ], [ 0.18261633813381195, 0.1174156665802002, 0.666188657283783 ], [ 0.8825843334197998, 0.06520066410303116, 0.666188657283783 ], [ 0.06520066410303116, 0.18261633813381195, 0.33381134271621704 ...
{ "a": 14.136212348937988, "b": 14.136212348937988, "c": 9.420573234558105, "alpha": 90, "beta": 90, "gamma": 120 }
148
KPu
hard_negative
false
null
0
0.853701
0.853701
true
[ "metallic" ]
null
mp-12612
[ "Ag", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
45
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.9605132341384888 ], [ 0.3333333432674408, 0.6666666865348816, 0.37282007932662964 ], [ 0.24162814021110535, 0.9789395332336426, 0.09368102252483368 ...
{ "a": 10.560530662536621, "b": 10.560530662536621, "c": 19.47428321838379, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ba3Ag2
hard_negative
false
null
0
0
-0.224837
true
[ "metallic" ]
null
mp-12699
[ "Ca", "Au" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
42
2
[ [ 0.1248762235045433, 0.6209220886230469, 0.9041429162025452 ], [ 0.045744575560092926, 0.8372874855995178, 0.23747627437114716 ], [ 0.8293792009353638, 0.5417904257774353, 0.5708096027374268 ], [ 0.5417904257774353, 0.7124112248420715, 0.42919039726257324...
{ "a": 13.729254722595215, "b": 13.729254722595215, "c": 5.994297981262207, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ca3Au4
hard_negative
false
null
0
0
-0.828232
true
[ "metallic" ]
null
mp-12712
[ "Zr", "Pd" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 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
[ [ 0.4927770495414734, 0.11661973595619202, 0.10993743687868118 ], [ 0.21671360731124878, 0.04282398894429207, 0.7766041159629822 ], [ 0.29050934314727783, 0.840556263923645, 0.4432707726955414 ], [ 0.17388960719108582, 0.21671360731124878, 0.22339589893817...
{ "a": 12.558558464050293, "b": 12.558558464050293, "c": 5.560004711151123, "alpha": 90, "beta": 90, "gamma": 120 }
148
Zr3Pd4
hard_negative
false
null
0
0.017021
-0.729441
true
[ "metallic" ]
null
mp-12788
[ "Nd", "Au" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
42
2
[ [ 0.8302010893821716, 0.7870564460754395, 0.7699922323226929 ], [ 0.6235220432281494, 0.5031322836875916, 0.10332553833723068 ], [ 0.546276867389679, 0.709811270236969, 0.4366588592529297 ], [ 0.83646559715271, 0.546276867389679, 0.5633411407470703 ], ...
{ "a": 13.853861808776855, "b": 13.853861808776855, "c": 6.153199195861816, "alpha": 90, "beta": 90, "gamma": 120 }
148
Nd3Au4
hard_negative
false
null
0
0
-0.808723
true
[ "metallic" ]
null
mp-1391848
[ "F", "Cr" ]
[ 24, 24, 24, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
21
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.2921166718006134, 0.29747793078422546, 0.07648205012083054 ], [ 0.005361250136047602, 0.70788335800...
{ "a": 4.804807662963867, "b": 4.804807662963867, "c": 13.107645034790039, "alpha": 90, "beta": 90, "gamma": 120 }
148
CrF6
general_inorganic
false
null
2.0863
0
-2.063723
false
[ "halide" ]
null
mp-1396578
[ "F", "Te" ]
[ 52, 52, 52, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
21
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.9692878723144531, 0.6283559203147888, 0.25656718015670776 ], [ 0.3716440498828888, 0.34093192219734...
{ "a": 5.016505241394043, "b": 5.016505241394043, "c": 13.803919792175293, "alpha": 90, "beta": 90, "gamma": 120 }
148
TeF6
general_inorganic
false
null
4.4352
0.000458
-2.161807
false
[ "halide" ]
null
mp-1407
[ "Se", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 45, 45, 45, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
33
2
[ [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0.1666666716337204, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.8333333134651184, 0.1666666716337204, 0.6666666865348816 ]...
{ "a": 8.572674751281738, "b": 8.572674751281738, "c": 10.294747352600098, "alpha": 90, "beta": 90, "gamma": 120 }
148
Rh3Se8
hard_negative
false
null
0
0
-0.455
true
[ "metallic" ]
null
mp-1524446
[ "F", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.33333334...
{ "a": 4.997462749481201, "b": 4.997462749481201, "c": 14.142973899841309, "alpha": 90, "beta": 90, "gamma": 120 }
148
PdF3
general_inorganic
false
null
1.0487
0
-1.452076
false
[ "halide" ]
null
mp-17391
[ "Rh", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
45
2
[ [ 0.7389116883277893, 0.9849206209182739, 0.09384854137897491 ], [ 0.2460089474916458, 0.2610883116722107, 0.09384854137897491 ], [ 0.015079366974532604, 0.7539910674095154, 0.09384854137897491 ], [ 0.6515873074531555, 0.5793423056602478, 0.239484786987304...
{ "a": 8.740144729614258, "b": 8.740144729614258, "c": 16.6405086517334, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sm3Rh2
hard_negative
false
null
0
0
-0.669971
true
[ "metallic" ]
null
mp-17659
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, ...
159
2
[ [ 0.2235056608915329, 0.8252353072166443, 0.20694133639335632 ], [ 0.601729691028595, 0.7764943242073059, 0.20694133639335632 ], [ 0.17476466298103333, 0.3982703387737274, 0.20694133639335632 ], [ 0.4431610107421875, 0.5080980062484741, 0.12639200687408447...
{ "a": 12.793211936950684, "b": 12.793211936950684, "c": 21.662229537963867, "alpha": 90, "beta": 90, "gamma": 120 }
148
Mg23Al30
hard_negative
false
null
0
0.000706
-0.010167
true
[ "metallic" ]
null
mp-17717
[ "Pd", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 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
[ [ 0.7143200039863586, 0.1685429960489273, 0.5734220147132874 ], [ 0.7875563502311707, 0.952346682548523, 0.24008867144584656 ], [ 0.4981236755847931, 0.8791103363037109, 0.9067553281784058 ], [ 0.952346682548523, 0.1647903323173523, 0.7599113583564758 ],...
{ "a": 13.409707069396973, "b": 13.409707069396973, "c": 5.770842552185059, "alpha": 90, "beta": 90, "gamma": 120 }
148
Pu3Pd4
hard_negative
false
null
0
0.077981
-0.290217
true
[ "metallic" ]
null
mp-21021
[ "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, 34, 34 ]
42
2
[ [ 0.9812323451042175, 0.15088166296482086, 0.6046366691589355 ], [ 0.8491183519363403, 0.8303506374359131, 0.6046366691589355 ], [ 0.16964933276176453, 0.018767666071653366, 0.6046366691589355 ], [ 0.018767666071653366, 0.8491183519363403, 0.39536333084106...
{ "a": 9.686360359191895, "b": 9.686360359191895, "c": 11.357888221740723, "alpha": 90, "beta": 90, "gamma": 120 }
148
Mo3Se4
hard_negative
false
null
0
0.060871
-0.581932
true
[ "metallic" ]
null
mp-2164
[ "S", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
42
2
[ [ 0.01602666638791561, 0.17720434069633484, 0.38933032751083374 ], [ 0.8227956891059875, 0.8388223052024841, 0.38933032751083374 ], [ 0.16117766499519348, 0.9839733242988586, 0.38933032751083374 ], [ 0.9839733242988586, 0.8227956891059875, 0.61066967248916...
{ "a": 9.288858413696289, "b": 9.288858413696289, "c": 10.98410415649414, "alpha": 90, "beta": 90, "gamma": 120 }
148
Mo3S4
hard_negative
false
null
0
0.064812
-0.763311
true
[ "sulfide", "metallic" ]
null
mp-21965
[ "V", "Ga" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, ...
147
2
[ [ 0.6896672248840332, 0.7036457657814026, 0.5987684726715088 ], [ 0.013978483155369759, 0.3103327453136444, 0.5987684726715088 ], [ 0.2963542640209198, 0.9860215187072754, 0.5987684726715088 ], [ 0.3103327453136444, 0.2963542640209198, 0.4012315273284912 ...
{ "a": 13.843509674072266, "b": 13.843509674072266, "c": 14.777128219604492, "alpha": 90, "beta": 90, "gamma": 120 }
148
V8Ga41
hard_negative
false
null
0
0
-0.175336
true
[ "metallic" ]
null
mp-22083
[ "O", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 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 ]
57
2
[ [ 0.74119633436203, 0.9525506496429443, 0.650330662727356 ], [ 0.04744933173060417, 0.7886456847190857, 0.650330662727356 ], [ 0.2113543301820755, 0.25880366563796997, 0.650330662727356 ], [ 0.25880366563796997, 0.04744933173060417, 0.34966933727264404 ]...
{ "a": 10.140951156616211, "b": 10.140951156616211, "c": 9.417192459106445, "alpha": 90, "beta": 90, "gamma": 120 }
148
Tb7O12
hard_negative
false
null
0
0.058305
-3.609493
true
[ "oxide", "metallic" ]
null
mp-22437
[ "P", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, ...
114
2
[ [ 0.22302299737930298, 0.8664939999580383, 0.6872950196266174 ], [ 0.31013765931129456, 0.11031033098697662, 0.02062833309173584 ], [ 0.46683934330940247, 0.023195667192339897, 0.35396167635917664 ], [ 0.4436436593532562, 0.46683934330940247, 0.64603835344...
{ "a": 15.767496109008789, "b": 15.767496109008789, "c": 8.393983840942383, "alpha": 90, "beta": 90, "gamma": 120 }
148
Re6P13
hard_negative
false
null
0
0.004795
-0.424694
true
[ "metallic" ]
null
mp-22671
[ "O", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 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 ]
57
2
[ [ 0, 0, 0 ], [ 0.9503450393676758, 0.7405009865760803, 0.3487359583377838 ], [ 0.2594989836215973, 0.20984403789043427, 0.3487359583377838 ], [ 0.7901559472084045, 0.04965494945645332, 0.3487359583377838 ], [ 0.04965494945645332, 0.259498983621...
{ "a": 10.585555076599121, "b": 10.585555076599121, "c": 9.815739631652832, "alpha": 90, "beta": 90, "gamma": 120 }
148
Pr7O12
hard_negative
false
null
0
0.03434
-3.400515
true
[ "oxide", "metallic" ]
null
mp-22849
[ "I", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.0002187033387599513 ], [ 0, 0, 0.3331146240234375 ], [ 0.3333333432674408, 0.6666666865348816, 0.3335520327091217 ], [ 0.6666666865348816, 0.3333333432674408, 0.6664479374885559 ], [ 0, 0, 0.66688...
{ "a": 7.673539638519287, "b": 7.673539638519287, "c": 21.63838768005371, "alpha": 90, "beta": 90, "gamma": 120 }
148
BiI3
general_inorganic
false
null
2.5349
0
-0.766387
false
[ "halide" ]
null
mp-23165
[ "Br", "Pt" ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, ...
144
2
[ [ 0.7276127934455872, 0.026609405875205994, 0.5038062334060669 ], [ 0.6323299407958984, 0.9390538930892944, 0.1704729199409485 ], [ 0.6400572657585144, 0.03433673083782196, 0.8371396064758301 ], [ 0.9390538930892944, 0.3067239224910736, 0.8295270800590515 ...
{ "a": 22.677453994750977, "b": 22.677453994750977, "c": 9.149492263793945, "alpha": 90, "beta": 90, "gamma": 120 }
148
PtBr3
general_inorganic
false
null
0.8929
0
-0.657755
false
[ "halide" ]
null
mp-23186
[ "Cl", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, ...
57
2
[ [ 0, 0, 0.5 ], [ 0.956778347492218, 0.8391439318656921, 0.1447513848543167 ], [ 0.16085608303546906, 0.11763440817594528, 0.1447513848543167 ], [ 0.8823655843734741, 0.04322167858481407, 0.1447513848543167 ], [ 0.04322167858481407, 0.1608560830...
{ "a": 13.071401596069336, "b": 13.071401596069336, "c": 9.005462646484375, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sc7Cl12
hard_negative
false
null
0
0.014478
-2.00368
true
[ "halide", "metallic" ]
null
mp-23204
[ "Cl", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.000012333332961134147 ], [ 0, 0, 0.3333210051059723 ], [ 0.3333333432674408, 0.6666666865348816, 0.3333456814289093 ], [ 0.6666666865348816, 0.3333333432674408, 0.6666543483734131 ], [ 0, 0, 0.666...
{ "a": 5.931881904602051, "b": 5.931881904602051, "c": 19.233131408691406, "alpha": 90, "beta": 90, "gamma": 120 }
148
FeCl3
hard_negative
false
null
0
0.073412
-1.091269
true
[ "halide", "metallic" ]
null
mp-23218
[ "As", "I" ]
[ 33, 33, 33, 33, 33, 33, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
[ [ 0, 0, 0.19012802839279175 ], [ 0.6666666865348816, 0.3333333432674408, 0.14320529997348785 ], [ 0.6666666865348816, 0.3333333432674408, 0.5234613418579102 ], [ 0.3333333432674408, 0.6666666865348816, 0.47653862833976746 ], [ 0.3333333432674408, ...
{ "a": 7.384495735168457, "b": 7.384495735168457, "c": 21.611778259277344, "alpha": 90, "beta": 90, "gamma": 120 }
148
AsI3
general_inorganic
false
null
2.2375
0
-0.478643
false
[ "halide" ]
null
mp-23232
[ "Fe", "Br" ]
[ 26, 26, 26, 26, 26, 26, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.0003660466754809022 ], [ 0.3333333432674408, 0.6666666865348816, 0.33296728134155273 ], [ 0, 0, 0.33369937539100647 ], [ 0, 0, 0.6663005948066711 ], [ 0.6666666865348816, 0.3333333432674408, 0.667...
{ "a": 6.481635570526123, "b": 6.481635570526123, "c": 18.952224731445312, "alpha": 90, "beta": 90, "gamma": 120 }
148
FeBr3
hard_negative
false
null
0
0
-0.763617
true
[ "halide", "metallic" ]
null
mp-23269
[ "Cl", "W" ]
[ 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, ...
72
2
[ [ 0.3209335207939148, 0.5544843077659607, 0.5280820727348328 ], [ 0.11218234151601791, 0.0997825413942337, 0.8614153861999512 ], [ 0.5668841004371643, 0.3457331359386444, 0.19474874436855316 ], [ 0.3457331359386444, 0.7788490056991577, 0.8052512407302856 ...
{ "a": 15.15539264678955, "b": 15.15539264678955, "c": 8.872920989990234, "alpha": 90, "beta": 90, "gamma": 120 }
148
WCl3
hard_negative
false
null
0.0641
0.029099
-0.867405
false
[ "halide" ]
null
mp-23275
[ "Cl", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.00009466666961088777 ], [ 0.3333333432674408, 0.6666666865348816, 0.3332386612892151 ], [ 0, 0, 0.3334279954433441 ], [ 0, 0, 0.6665719747543335 ], [ 0.6666666865348816, 0.3333333432674408, 0.6667...
{ "a": 6.113818168640137, "b": 6.113818168640137, "c": 18.910293579101562, "alpha": 90, "beta": 90, "gamma": 120 }
148
TiCl3
hard_negative
false
null
0
0.027819
-1.779363
true
[ "halide", "metallic" ]
null
mp-23281
[ "Sb", "I" ]
[ 51, 51, 51, 51, 51, 51, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.16569267213344574 ], [ 0, 0, 0.16764065623283386 ], [ 0.3333333432674408, 0.6666666865348816, 0.49902600049972534 ], [ 0.6666666865348816, 0.3333333432674408, 0.5009739995002747 ], [ 0, 0, 0.83235...
{ "a": 7.550224781036377, "b": 7.550224781036377, "c": 21.388795852661133, "alpha": 90, "beta": 90, "gamma": 120 }
148
SbI3
general_inorganic
false
null
2.1446
0
-0.643452
false
[ "halide" ]
null