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-1095666
[ "Tb", "Os" ]
[ 65, 65, 65, 65, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43463289737701416 ], [ 0.6666666865348816, 0.3333333432674408, 0.5653671026229858 ], [ 0.6666666865348816, 0.3333333432674408, 0.9346328973770142 ], [ 0.3333333432674408, 0.6666666865348816, 0.06536708772182465 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8290208578109741, 0.17097915709018707, 0.25 ], [ 0.8290208578109741, 0.6580417156219482, 0.25 ], [ 0.34195831418037415, 0.17097915709018707, 0.25 ], [ 0.17097915709018707, 0.8290208578109741, 0.75 ], [ 0.17097915709018707, 0.34195831418037415, 0.75 ], [ 0.6580417156219482, 0.8290208578109741, 0.75 ] ]
{ "a": 5.276549339294434, "b": 5.276549339294434, "c": 8.952929496765137, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbOs2
hard_negative
false
null
0
0
-0.368723
true
[ "metallic" ]
null
mp-1095669
[ "Tc", "Hf" ]
[ 72, 72, 72, 72, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43713003396987915 ], [ 0.6666666865348816, 0.3333333432674408, 0.5628699660301208 ], [ 0.6666666865348816, 0.3333333432674408, 0.9371300339698792 ], [ 0.3333333432674408, 0.6666666865348816, 0.06286998093128204 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8273904323577881, 0.17260956764221191, 0.25 ], [ 0.8273904323577881, 0.6547808647155762, 0.25 ], [ 0.34521913528442383, 0.17260956764221191, 0.25 ], [ 0.17260956764221191, 0.8273904323577881, 0.75 ], [ 0.17260956764221191, 0.34521913528442383, 0.75 ], [ 0.6547808647155762, 0.8273904323577881, 0.75 ] ]
{ "a": 5.17836332321167, "b": 5.17836332321167, "c": 8.62864875793457, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfTc2
hard_negative
false
null
0
0
-0.409959
true
[ "metallic" ]
null
mp-1095682
[ "Fe", "Mo" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 42, 42, 42, 42 ]
12
2
[ [ 0.173563614487648, 0.8264364004135132, 0.25 ], [ 0.173563614487648, 0.347127228975296, 0.25 ], [ 0.6528727412223816, 0.8264364004135132, 0.25 ], [ 0.8264364004135132, 0.173563614487648, 0.75 ], [ 0.8264364004135132, 0.6528727412223816, 0.75 ], [ 0.347127228975296, 0.173563614487648, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.9318381547927856 ], [ 0.6666666865348816, 0.3333333432674408, 0.06816183030605316 ], [ 0.6666666865348816, 0.3333333432674408, 0.43183818459510803 ], [ 0.3333333432674408, 0.6666666865348816, 0.5681618452072144 ] ]
{ "a": 4.655733585357666, "b": 4.655733585357666, "c": 7.944572925567627, "alpha": 90, "beta": 90, "gamma": 120 }
194
Fe2Mo
hard_negative
false
null
0
0.001645
-0.001901
true
[ "metallic" ]
null
mp-1095689
[ "Mn", "Sm" ]
[ 62, 62, 62, 62, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9418830275535583 ], [ 0.3333333432674408, 0.6666666865348816, 0.05811699852347374 ], [ 0.3333333432674408, 0.6666666865348816, 0.44188299775123596 ], [ 0.6666666865348816, 0.3333333432674408, 0.5581169724464417 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1624249964952469, 0.3248499929904938, 0.75 ], [ 0.6751499772071838, 0.8375750184059143, 0.75 ], [ 0.1624249964952469, 0.8375750184059143, 0.75 ], [ 0.8375750184059143, 0.6751499772071838, 0.25 ], [ 0.3248499929904938, 0.1624249964952469, 0.25 ], [ 0.8375750184059143, 0.1624249964952469, 0.25 ] ]
{ "a": 5.386377811431885, "b": 5.386377811431885, "c": 8.261509895324707, "alpha": 90, "beta": 90, "gamma": 120 }
194
SmMn2
hard_negative
false
null
0
0.147737
0.147737
true
[ "metallic" ]
null
mp-1095697
[ "Mg", "La" ]
[ 57, 57, 57, 57, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9284110069274902 ], [ 0.3333333432674408, 0.6666666865348816, 0.07158897072076797 ], [ 0.3333333432674408, 0.6666666865348816, 0.4284110367298126 ], [ 0.6666666865348816, 0.3333333432674408, 0.5715889930725098 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.16997140645980835, 0.3399428129196167, 0.75 ], [ 0.6600571870803833, 0.8300285935401917, 0.75 ], [ 0.16997140645980835, 0.8300285935401917, 0.75 ], [ 0.8300285935401917, 0.6600571870803833, 0.25 ], [ 0.3399428129196167, 0.16997140645980835, 0.25 ], [ 0.8300285935401917, 0.16997140645980835, 0.25 ] ]
{ "a": 6.216073036193848, "b": 6.216073036193848, "c": 10.1290922164917, "alpha": 90, "beta": 90, "gamma": 120 }
194
LaMg2
hard_negative
false
null
0
0.028437
-0.078414
true
[ "metallic" ]
null
mp-1096829
[ "B", "Pt" ]
[ 5, 5, 78, 78 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 3.2294278144836426, "b": 3.2294278144836426, "c": 5.26127290725708, "alpha": 90, "beta": 90, "gamma": 120 }
194
BPt
hard_negative
false
null
0
0.193705
0.039762
true
[ "metallic" ]
null
mp-1096885
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 7, 7, 7, 7 ]
10
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9228180050849915 ], [ 0.3333333432674408, 0.6666666865348816, 0.07718200236558914 ], [ 0.3333333432674408, 0.6666666865348816, 0.42281800508499146 ], [ 0.6666666865348816, 0.3333333432674408, 0.5771819949150085 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 3.0635063648223877, "b": 3.0635063648223877, "c": 12.287840843200684, "alpha": 90, "beta": 90, "gamma": 120 }
194
Cr3N2
hard_negative
false
null
0
0.381469
-0.21788
true
[ "metallic" ]
null
mp-1096993
[ "C", "Hf" ]
[ 72, 72, 6, 6 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 3.3428659439086914, "b": 3.3428659439086914, "c": 5.202713966369629, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfC
hard_negative
false
null
0
0.197152
-0.925744
true
[ "metallic" ]
null
mp-1096994
[ "N", "Hf" ]
[ 72, 72, 7, 7 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 3.1339080333709717, "b": 3.1339080333709717, "c": 5.416767597198486, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfN
hard_negative
false
null
0
0.020751
-1.961727
true
[ "metallic" ]
null
mp-1101770
[ "Ru", "Tm" ]
[ 69, 69, 69, 69, 44, 44, 44, 44, 44, 44, 44, 44 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4332619905471802 ], [ 0.6666666865348816, 0.3333333432674408, 0.5667380094528198 ], [ 0.6666666865348816, 0.3333333432674408, 0.9332619905471802 ], [ 0.3333333432674408, 0.6666666865348816, 0.06673800200223923 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8286644816398621, 0.17133550345897675, 0.25 ], [ 0.8286644816398621, 0.6573290228843689, 0.25 ], [ 0.3426710069179535, 0.17133550345897675, 0.25 ], [ 0.17133550345897675, 0.8286644816398621, 0.75 ], [ 0.17133550345897675, 0.3426710069179535, 0.75 ], [ 0.6573290228843689, 0.8286644816398621, 0.75 ] ]
{ "a": 5.24213981628418, "b": 5.24213981628418, "c": 8.871498107910156, "alpha": 90, "beta": 90, "gamma": 120 }
194
TmRu2
hard_negative
false
null
0
0
-0.378007
true
[ "metallic" ]
null
mp-1101792
[ "Mg", "Eu" ]
[ 63, 63, 63, 63, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9390595555305481 ], [ 0.3333333432674408, 0.6666666865348816, 0.060940470546483994 ], [ 0.3333333432674408, 0.6666666865348816, 0.4390595257282257 ], [ 0.6666666865348816, 0.3333333432674408, 0.5609404444694519 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1672728955745697, 0.3345457911491394, 0.75 ], [ 0.6654542088508606, 0.8327271342277527, 0.75 ], [ 0.1672728955745697, 0.8327271342277527, 0.75 ], [ 0.8327271342277527, 0.6654542088508606, 0.25 ], [ 0.3345457911491394, 0.1672728955745697, 0.25 ], [ 0.8327271342277527, 0.1672728955745697, 0.25 ] ]
{ "a": 6.313135147094727, "b": 6.313135147094727, "c": 10.20866870880127, "alpha": 90, "beta": 90, "gamma": 120 }
194
EuMg2
hard_negative
false
null
0
0
-0.085892
true
[ "metallic" ]
null
mp-1101860
[ "Sc", "Tc" ]
[ 21, 21, 21, 21, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4377039968967438 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622959733009338 ], [ 0.6666666865348816, 0.3333333432674408, 0.9377040266990662 ], [ 0.3333333432674408, 0.6666666865348816, 0.06229599937796593 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8280029892921448, 0.17199699580669403, 0.25 ], [ 0.8280029892921448, 0.6560059785842896, 0.25 ], [ 0.34399399161338806, 0.17199699580669403, 0.25 ], [ 0.17199699580669403, 0.8280029892921448, 0.75 ], [ 0.17199699580669403, 0.34399399161338806, 0.75 ], [ 0.6560059785842896, 0.8280029892921448, 0.75 ] ]
{ "a": 5.235873222351074, "b": 5.235873222351074, "c": 8.635025024414062, "alpha": 90, "beta": 90, "gamma": 120 }
194
ScTc2
hard_negative
false
null
0
0
-0.305034
true
[ "metallic" ]
null
mp-1101878
[ "Ru", "Dy" ]
[ 66, 66, 66, 66, 44, 44, 44, 44, 44, 44, 44, 44 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43335598707199097 ], [ 0.6666666865348816, 0.3333333432674408, 0.566644012928009 ], [ 0.6666666865348816, 0.3333333432674408, 0.933355987071991 ], [ 0.3333333432674408, 0.6666666865348816, 0.06664399802684784 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8287690281867981, 0.1712310016155243, 0.25 ], [ 0.8287690281867981, 0.6575379967689514, 0.25 ], [ 0.3424620032310486, 0.1712310016155243, 0.25 ], [ 0.1712310016155243, 0.8287690281867981, 0.75 ], [ 0.1712310016155243, 0.3424620032310486, 0.75 ], [ 0.6575379967689514, 0.8287690281867981, 0.75 ] ]
{ "a": 5.264117240905762, "b": 5.264117240905762, "c": 8.965292930603027, "alpha": 90, "beta": 90, "gamma": 120 }
194
DyRu2
hard_negative
false
null
0
0
-0.322637
true
[ "metallic" ]
null
mp-1101907
[ "Fe", "Lu" ]
[ 71, 71, 71, 71, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43771499395370483 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622850060462952 ], [ 0.6666666865348816, 0.3333333432674408, 0.9377149939537048 ], [ 0.3333333432674408, 0.6666666865348816, 0.06228499859571457 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8330525159835815, 0.16694749891757965, 0.25 ], [ 0.8330525159835815, 0.6661049723625183, 0.25 ], [ 0.3338949978351593, 0.16694749891757965, 0.25 ], [ 0.16694749891757965, 0.8330525159835815, 0.75 ], [ 0.16694749891757965, 0.3338949978351593, 0.75 ], [ 0.6661049723625183, 0.8330525159835815, 0.75 ] ]
{ "a": 5.06444787979126, "b": 5.06444787979126, "c": 8.24055290222168, "alpha": 90, "beta": 90, "gamma": 120 }
194
LuFe2
hard_negative
false
null
0
0.023484
-0.151323
true
[ "metallic" ]
null
mp-1101922
[ "Fe", "Eu" ]
[ 63, 63, 63, 63, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4426569938659668 ], [ 0.6666666865348816, 0.3333333432674408, 0.5573430061340332 ], [ 0.6666666865348816, 0.3333333432674408, 0.9426569938659668 ], [ 0.3333333432674408, 0.6666666865348816, 0.057342998683452606 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8528580069541931, 0.14714199304580688, 0.25 ], [ 0.8528580069541931, 0.7057160139083862, 0.25 ], [ 0.29428398609161377, 0.14714199304580688, 0.25 ], [ 0.14714199304580688, 0.8528580069541931, 0.75 ], [ 0.14714199304580688, 0.29428398609161377, 0.75 ], [ 0.7057160139083862, 0.8528580069541931, 0.75 ] ]
{ "a": 5.5013041496276855, "b": 5.5013041496276855, "c": 8.536266326904297, "alpha": 90, "beta": 90, "gamma": 120 }
194
EuFe2
hard_negative
false
null
0
0.343701
0.343701
true
[ "metallic" ]
null
mp-1101941
[ "Ti", "Os" ]
[ 22, 22, 22, 22, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9308630228042603 ], [ 0.3333333432674408, 0.6666666865348816, 0.06913699954748154 ], [ 0.3333333432674408, 0.6666666865348816, 0.43086299300193787 ], [ 0.6666666865348816, 0.3333333432674408, 0.5691369771957397 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.17351099848747253, 0.34702199697494507, 0.75 ], [ 0.6529780030250549, 0.8264889717102051, 0.75 ], [ 0.17351099848747253, 0.8264889717102051, 0.75 ], [ 0.8264889717102051, 0.6529780030250549, 0.25 ], [ 0.34702199697494507, 0.17351099848747253, 0.25 ], [ 0.8264889717102051, 0.17351099848747253, 0.25 ] ]
{ "a": 5.1298065185546875, "b": 5.1298065185546875, "c": 8.37397575378418, "alpha": 90, "beta": 90, "gamma": 120 }
194
TiOs2
hard_negative
false
null
0
0.273034
-0.279832
true
[ "metallic" ]
null
mp-1101953
[ "Ho", "Os" ]
[ 67, 67, 67, 67, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43426036834716797 ], [ 0.6666666865348816, 0.3333333432674408, 0.565739631652832 ], [ 0.6666666865348816, 0.3333333432674408, 0.934260368347168 ], [ 0.3333333432674408, 0.6666666865348816, 0.06573963165283203 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8286656737327576, 0.17133429646492004, 0.25 ], [ 0.8286656737327576, 0.6573314070701599, 0.25 ], [ 0.3426685929298401, 0.17133429646492004, 0.25 ], [ 0.17133429646492004, 0.8286656737327576, 0.75 ], [ 0.17133429646492004, 0.3426685929298401, 0.75 ], [ 0.6573314070701599, 0.8286656737327576, 0.75 ] ]
{ "a": 5.25972318649292, "b": 5.25972318649292, "c": 8.891682624816895, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoOs2
hard_negative
false
null
0
0
-0.410474
true
[ "metallic" ]
null
mp-1101968
[ "Tc", "Ho" ]
[ 67, 67, 67, 67, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43711966276168823 ], [ 0.6666666865348816, 0.3333333432674408, 0.5628803372383118 ], [ 0.6666666865348816, 0.3333333432674408, 0.9371196627616882 ], [ 0.3333333432674408, 0.6666666865348816, 0.06288032978773117 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8284567594528198, 0.17154324054718018, 0.25 ], [ 0.8284567594528198, 0.6569135189056396, 0.25 ], [ 0.34308648109436035, 0.17154324054718018, 0.25 ], [ 0.17154324054718018, 0.8284567594528198, 0.75 ], [ 0.17154324054718018, 0.34308648109436035, 0.75 ], [ 0.6569135189056396, 0.8284567594528198, 0.75 ] ]
{ "a": 5.330138206481934, "b": 5.330138206481934, "c": 8.822184562683105, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoTc2
hard_negative
false
null
0
0
-0.227511
true
[ "metallic" ]
null
mp-1101970
[ "Ru", "Tb" ]
[ 65, 65, 65, 65, 44, 44, 44, 44, 44, 44, 44, 44 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4326465129852295 ], [ 0.6666666865348816, 0.3333333432674408, 0.5673534870147705 ], [ 0.6666666865348816, 0.3333333432674408, 0.9326465129852295 ], [ 0.3333333432674408, 0.6666666865348816, 0.06735348701477051 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8298581838607788, 0.17014183104038239, 0.25 ], [ 0.8298581838607788, 0.6597163677215576, 0.25 ], [ 0.34028366208076477, 0.17014183104038239, 0.25 ], [ 0.17014183104038239, 0.8298581838607788, 0.75 ], [ 0.17014183104038239, 0.34028366208076477, 0.75 ], [ 0.6597163677215576, 0.8298581838607788, 0.75 ] ]
{ "a": 5.229765892028809, "b": 5.229765892028809, "c": 8.9520902633667, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbRu2
hard_negative
false
null
0
0
-0.305337
true
[ "metallic" ]
null
mp-1101983
[ "Co", "Nb" ]
[ 41, 41, 41, 41, 27, 27, 27, 27, 27, 27, 27, 27 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4359090030193329 ], [ 0.6666666865348816, 0.3333333432674408, 0.5640910267829895 ], [ 0.6666666865348816, 0.3333333432674408, 0.9359089732170105 ], [ 0.3333333432674408, 0.6666666865348816, 0.06409099698066711 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8312860131263733, 0.1687140017747879, 0.25 ], [ 0.8312860131263733, 0.6625720262527466, 0.25 ], [ 0.3374280035495758, 0.1687140017747879, 0.25 ], [ 0.1687140017747879, 0.8312860131263733, 0.75 ], [ 0.1687140017747879, 0.3374280035495758, 0.75 ], [ 0.6625720262527466, 0.8312860131263733, 0.75 ] ]
{ "a": 4.781534194946289, "b": 4.781534194946289, "c": 7.7650837898254395, "alpha": 90, "beta": 90, "gamma": 120 }
194
NbCo2
hard_negative
false
null
0
0.020174
-0.126322
true
[ "metallic" ]
null
mp-1101985
[ "Tm", "Re" ]
[ 69, 69, 69, 69, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43705299496650696 ], [ 0.6666666865348816, 0.3333333432674408, 0.5629469752311707 ], [ 0.6666666865348816, 0.3333333432674408, 0.9370530247688293 ], [ 0.3333333432674408, 0.6666666865348816, 0.06294699758291245 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8281440138816833, 0.17185600101947784, 0.25 ], [ 0.8281440138816833, 0.6562880277633667, 0.25 ], [ 0.3437120020389557, 0.17185600101947784, 0.25 ], [ 0.17185600101947784, 0.8281440138816833, 0.75 ], [ 0.17185600101947784, 0.3437120020389557, 0.75 ], [ 0.6562880277633667, 0.8281440138816833, 0.75 ] ]
{ "a": 5.404720306396484, "b": 5.404720306396484, "c": 8.761246681213379, "alpha": 90, "beta": 90, "gamma": 120 }
194
TmRe2
hard_negative
false
null
0
0
-0.288365
true
[ "metallic" ]
null
mp-1101994
[ "Eu", "Re" ]
[ 63, 63, 63, 63, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9377899765968323 ], [ 0.3333333432674408, 0.6666666865348816, 0.062210001051425934 ], [ 0.3333333432674408, 0.6666666865348816, 0.43779000639915466 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622100234031677 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.17102999985218048, 0.34205999970436096, 0.75 ], [ 0.6579399704933167, 0.8289700150489807, 0.75 ], [ 0.17102999985218048, 0.8289700150489807, 0.75 ], [ 0.8289700150489807, 0.6579399704933167, 0.25 ], [ 0.34205999970436096, 0.17102999985218048, 0.25 ], [ 0.8289700150489807, 0.17102999985218048, 0.25 ] ]
{ "a": 5.496155738830566, "b": 5.496155738830566, "c": 8.829790115356445, "alpha": 90, "beta": 90, "gamma": 120 }
194
EuRe2
hard_negative
false
null
0
0.203961
0.203961
true
[ "metallic" ]
null
mp-1102024
[ "Mn", "Yb" ]
[ 70, 70, 70, 70, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9332442283630371 ], [ 0.3333333432674408, 0.6666666865348816, 0.0667557567358017 ], [ 0.3333333432674408, 0.6666666865348816, 0.4332442283630371 ], [ 0.6666666865348816, 0.3333333432674408, 0.5667557716369629 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1681411862373352, 0.3362823724746704, 0.75 ], [ 0.6637176275253296, 0.8318588137626648, 0.75 ], [ 0.1681411862373352, 0.8318588137626648, 0.75 ], [ 0.8318588137626648, 0.6637176275253296, 0.25 ], [ 0.3362823724746704, 0.1681411862373352, 0.25 ], [ 0.8318588137626648, 0.1681411862373352, 0.25 ] ]
{ "a": 5.431697845458984, "b": 5.431697845458984, "c": 8.785618782043457, "alpha": 90, "beta": 90, "gamma": 120 }
194
YbMn2
hard_negative
false
null
0
0
-0.158651
true
[ "metallic" ]
null
mp-1102030
[ "Y", "Tc" ]
[ 39, 39, 39, 39, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43701884150505066 ], [ 0.6666666865348816, 0.3333333432674408, 0.562981128692627 ], [ 0.6666666865348816, 0.3333333432674408, 0.937018871307373 ], [ 0.3333333432674408, 0.6666666865348816, 0.06298115104436874 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8287718892097473, 0.17122814059257507, 0.25 ], [ 0.8287718892097473, 0.6575437188148499, 0.25 ], [ 0.34245628118515015, 0.17122814059257507, 0.25 ], [ 0.17122814059257507, 0.8287718892097473, 0.75 ], [ 0.17122814059257507, 0.34245628118515015, 0.75 ], [ 0.6575437188148499, 0.8287718892097473, 0.75 ] ]
{ "a": 5.351928234100342, "b": 5.351928234100342, "c": 8.869673728942871, "alpha": 90, "beta": 90, "gamma": 120 }
194
YTc2
hard_negative
false
null
0
0
-0.175482
true
[ "metallic" ]
null
mp-1102035
[ "Sm", "Re" ]
[ 62, 62, 62, 62, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43771815299987793 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622818470001221 ], [ 0.6666666865348816, 0.3333333432674408, 0.9377181529998779 ], [ 0.3333333432674408, 0.6666666865348816, 0.062281858175992966 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8298632502555847, 0.1701367199420929, 0.25 ], [ 0.8298632502555847, 0.6597265601158142, 0.25 ], [ 0.3402734398841858, 0.1701367199420929, 0.25 ], [ 0.1701367199420929, 0.8298632502555847, 0.75 ], [ 0.1701367199420929, 0.3402734398841858, 0.75 ], [ 0.6597265601158142, 0.8298632502555847, 0.75 ] ]
{ "a": 5.45314884185791, "b": 5.45314884185791, "c": 8.925629615783691, "alpha": 90, "beta": 90, "gamma": 120 }
194
SmRe2
hard_negative
false
null
0
0
-0.113329
true
[ "metallic" ]
null
mp-1102043
[ "La", "Os" ]
[ 57, 57, 57, 57, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43487831950187683 ], [ 0.6666666865348816, 0.3333333432674408, 0.5651216506958008 ], [ 0.6666666865348816, 0.3333333432674408, 0.9348783493041992 ], [ 0.3333333432674408, 0.6666666865348816, 0.06512167304754257 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8308793902397156, 0.16912062466144562, 0.25 ], [ 0.8308793902397156, 0.6617587208747864, 0.25 ], [ 0.33824124932289124, 0.16912062466144562, 0.25 ], [ 0.16912062466144562, 0.8308793902397156, 0.75 ], [ 0.16912062466144562, 0.33824124932289124, 0.75 ], [ 0.6617587208747864, 0.8308793902397156, 0.75 ] ]
{ "a": 5.347877502441406, "b": 5.347877502441406, "c": 9.326786041259766, "alpha": 90, "beta": 90, "gamma": 120 }
194
LaOs2
hard_negative
false
null
0
0.002788
-0.064779
true
[ "metallic" ]
null
mp-1102084
[ "Tc", "Dy" ]
[ 66, 66, 66, 66, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4372728168964386 ], [ 0.6666666865348816, 0.3333333432674408, 0.5627272129058838 ], [ 0.6666666865348816, 0.3333333432674408, 0.9372727870941162 ], [ 0.3333333432674408, 0.6666666865348816, 0.062727190554142 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8285632133483887, 0.17143680155277252, 0.25 ], [ 0.8285632133483887, 0.6571263670921326, 0.25 ], [ 0.34287360310554504, 0.17143680155277252, 0.25 ], [ 0.17143680155277252, 0.8285632133483887, 0.75 ], [ 0.17143680155277252, 0.34287360310554504, 0.75 ], [ 0.6571263670921326, 0.8285632133483887, 0.75 ] ]
{ "a": 5.342421531677246, "b": 5.342421531677246, "c": 8.844649314880371, "alpha": 90, "beta": 90, "gamma": 120 }
194
DyTc2
hard_negative
false
null
0
0
-0.204197
true
[ "metallic" ]
null
mp-1102089
[ "Ru", "Ho" ]
[ 67, 67, 67, 67, 44, 44, 44, 44, 44, 44, 44, 44 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4334990084171295 ], [ 0.6666666865348816, 0.3333333432674408, 0.5665010213851929 ], [ 0.6666666865348816, 0.3333333432674408, 0.9334989786148071 ], [ 0.3333333432674408, 0.6666666865348816, 0.06650099903345108 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8286654949188232, 0.17133450508117676, 0.25 ], [ 0.8286654949188232, 0.6573309898376465, 0.25 ], [ 0.3426690101623535, 0.17133450508117676, 0.25 ], [ 0.17133450508117676, 0.8286654949188232, 0.75 ], [ 0.17133450508117676, 0.3426690101623535, 0.75 ], [ 0.6573309898376465, 0.8286654949188232, 0.75 ] ]
{ "a": 5.266234397888184, "b": 5.266234397888184, "c": 8.906791687011719, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoRu2
hard_negative
false
null
0
0
-0.339539
true
[ "metallic" ]
null
mp-1102099
[ "Fe", "Ho" ]
[ 67, 67, 67, 67, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4380910098552704 ], [ 0.6666666865348816, 0.3333333432674408, 0.561909019947052 ], [ 0.6666666865348816, 0.3333333432674408, 0.938090980052948 ], [ 0.3333333432674408, 0.6666666865348816, 0.06190900132060051 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8337630033493042, 0.1662369966506958, 0.25 ], [ 0.8337630033493042, 0.6675260066986084, 0.25 ], [ 0.3324739933013916, 0.1662369966506958, 0.25 ], [ 0.1662369966506958, 0.8337630033493042, 0.75 ], [ 0.1662369966506958, 0.3324739933013916, 0.75 ], [ 0.6675260066986084, 0.8337630033493042, 0.75 ] ]
{ "a": 5.155224323272705, "b": 5.155224323272705, "c": 8.303624153137207, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoFe2
hard_negative
false
null
0
0.021979
-0.072623
true
[ "metallic" ]
null
mp-1102111
[ "Pr", "Re" ]
[ 59, 59, 59, 59, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.938739001750946 ], [ 0.3333333432674408, 0.6666666865348816, 0.061260998249053955 ], [ 0.3333333432674408, 0.6666666865348816, 0.43873900175094604 ], [ 0.6666666865348816, 0.3333333432674408, 0.561260998249054 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.17000000178813934, 0.3400000035762787, 0.75 ], [ 0.6600000262260437, 0.8299999833106995, 0.75 ], [ 0.17000000178813934, 0.8299999833106995, 0.75 ], [ 0.8299999833106995, 0.6600000262260437, 0.25 ], [ 0.3400000035762787, 0.17000000178813934, 0.25 ], [ 0.8299999833106995, 0.17000000178813934, 0.25 ] ]
{ "a": 5.550282001495361, "b": 5.550282001495361, "c": 9.000011444091797, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrRe2
hard_negative
false
null
0
0.068406
0.068406
true
[ "metallic" ]
null
mp-1102143
[ "Er", "Re" ]
[ 68, 68, 68, 68, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4376126825809479 ], [ 0.6666666865348816, 0.3333333432674408, 0.5623873472213745 ], [ 0.6666666865348816, 0.3333333432674408, 0.9376126527786255 ], [ 0.3333333432674408, 0.6666666865348816, 0.06238732859492302 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8288141489028931, 0.17118585109710693, 0.25 ], [ 0.8288141489028931, 0.6576282978057861, 0.25 ], [ 0.34237170219421387, 0.17118585109710693, 0.25 ], [ 0.17118585109710693, 0.8288141489028931, 0.75 ], [ 0.17118585109710693, 0.34237170219421387, 0.75 ], [ 0.6576282978057861, 0.8288141489028931, 0.75 ] ]
{ "a": 5.3827714920043945, "b": 5.3827714920043945, "c": 8.76053524017334, "alpha": 90, "beta": 90, "gamma": 120 }
194
ErRe2
hard_negative
false
null
0
0
-0.327416
true
[ "metallic" ]
null
mp-1102182
[ "Mn", "Lu" ]
[ 71, 71, 71, 71, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.9359059929847717 ], [ 0.6666666865348816, 0.3333333432674408, 0.06409399956464767 ], [ 0.6666666865348816, 0.3333333432674408, 0.43590599298477173 ], [ 0.3333333432674408, 0.6666666865348816, 0.5640940070152283 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.82904452085495, 0.17095549404621124, 0.75 ], [ 0.82904452085495, 0.6580889821052551, 0.75 ], [ 0.3419109880924225, 0.17095549404621124, 0.75 ], [ 0.17095549404621124, 0.82904452085495, 0.25 ], [ 0.17095549404621124, 0.3419109880924225, 0.25 ], [ 0.6580889821052551, 0.82904452085495, 0.25 ] ]
{ "a": 4.99022912979126, "b": 4.99022912979126, "c": 8.44159984588623, "alpha": 90, "beta": 90, "gamma": 120 }
194
LuMn2
hard_negative
false
null
0
0.04031
0.004934
true
[ "metallic" ]
null
mp-1102209
[ "Gd", "Re" ]
[ 64, 64, 64, 64, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43717870116233826 ], [ 0.6666666865348816, 0.3333333432674408, 0.5628213286399841 ], [ 0.6666666865348816, 0.3333333432674408, 0.9371786713600159 ], [ 0.3333333432674408, 0.6666666865348816, 0.06282129883766174 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8293685913085938, 0.17063139379024506, 0.25 ], [ 0.8293685913085938, 0.6587371826171875, 0.25 ], [ 0.3412627875804901, 0.17063139379024506, 0.25 ], [ 0.17063139379024506, 0.8293685913085938, 0.75 ], [ 0.17063139379024506, 0.3412627875804901, 0.75 ], [ 0.6587371826171875, 0.8293685913085938, 0.75 ] ]
{ "a": 5.386216163635254, "b": 5.386216163635254, "c": 8.747156143188477, "alpha": 90, "beta": 90, "gamma": 120 }
194
GdRe2
hard_negative
false
null
0
1.547103
1.547103
true
[ "metallic" ]
null
mp-1102210
[ "Dy", "Re" ]
[ 66, 66, 66, 66, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4375598132610321 ], [ 0.6666666865348816, 0.3333333432674408, 0.5624402165412903 ], [ 0.6666666865348816, 0.3333333432674408, 0.9375597834587097 ], [ 0.3333333432674408, 0.6666666865348816, 0.062440190464258194 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8292175531387329, 0.17078247666358948, 0.25 ], [ 0.8292175531387329, 0.658435046672821, 0.25 ], [ 0.34156495332717896, 0.17078247666358948, 0.25 ], [ 0.17078247666358948, 0.8292175531387329, 0.75 ], [ 0.17078247666358948, 0.34156495332717896, 0.75 ], [ 0.658435046672821, 0.8292175531387329, 0.75 ] ]
{ "a": 5.407524585723877, "b": 5.407524585723877, "c": 8.797337532043457, "alpha": 90, "beta": 90, "gamma": 120 }
194
DyRe2
hard_negative
false
null
0
0
-0.279237
true
[ "metallic" ]
null
mp-1102217
[ "Ru", "Nd" ]
[ 60, 60, 60, 60, 44, 44, 44, 44, 44, 44, 44, 44 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4324815571308136 ], [ 0.6666666865348816, 0.3333333432674408, 0.567518413066864 ], [ 0.6666666865348816, 0.3333333432674408, 0.932481586933136 ], [ 0.3333333432674408, 0.6666666865348816, 0.0675184428691864 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8309354186058044, 0.16906456649303436, 0.25 ], [ 0.8309354186058044, 0.6618708372116089, 0.25 ], [ 0.3381291329860687, 0.16906456649303436, 0.25 ], [ 0.16906456649303436, 0.8309354186058044, 0.75 ], [ 0.16906456649303436, 0.3381291329860687, 0.75 ], [ 0.6618708372116089, 0.8309354186058044, 0.75 ] ]
{ "a": 5.293562412261963, "b": 5.293562412261963, "c": 9.130953788757324, "alpha": 90, "beta": 90, "gamma": 120 }
194
NdRu2
hard_negative
false
null
0
0
-0.16643
true
[ "metallic" ]
null
mp-1102233
[ "Tc", "Tb" ]
[ 65, 65, 65, 65, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4370884299278259 ], [ 0.6666666865348816, 0.3333333432674408, 0.5629115700721741 ], [ 0.6666666865348816, 0.3333333432674408, 0.9370884299278259 ], [ 0.3333333432674408, 0.6666666865348816, 0.06291156262159348 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8287245631217957, 0.17127545177936554, 0.25 ], [ 0.8287245631217957, 0.6574491262435913, 0.25 ], [ 0.3425509035587311, 0.17127545177936554, 0.25 ], [ 0.17127545177936554, 0.8287245631217957, 0.75 ], [ 0.17127545177936554, 0.3425509035587311, 0.75 ], [ 0.6574491262435913, 0.8287245631217957, 0.75 ] ]
{ "a": 5.353266716003418, "b": 5.353266716003418, "c": 8.866046905517578, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbTc2
hard_negative
false
null
0
0
-0.178049
true
[ "metallic" ]
null
mp-1102236
[ "Fe", "Tm" ]
[ 69, 69, 69, 69, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43779900670051575 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622010231018066 ], [ 0.6666666865348816, 0.3333333432674408, 0.9377989768981934 ], [ 0.3333333432674408, 0.6666666865348816, 0.06220100075006485 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8339099884033203, 0.1660899966955185, 0.25 ], [ 0.8339099884033203, 0.6678199768066406, 0.25 ], [ 0.332179993391037, 0.1660899966955185, 0.25 ], [ 0.1660899966955185, 0.8339099884033203, 0.75 ], [ 0.1660899966955185, 0.332179993391037, 0.75 ], [ 0.6678199768066406, 0.8339099884033203, 0.75 ] ]
{ "a": 5.09285306930542, "b": 5.09285306930542, "c": 8.274255752563477, "alpha": 90, "beta": 90, "gamma": 120 }
194
TmFe2
hard_negative
false
null
0
0.024596
-0.116297
true
[ "metallic" ]
null
mp-1102249
[ "Tb", "Re" ]
[ 65, 65, 65, 65, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4376591444015503 ], [ 0.6666666865348816, 0.3333333432674408, 0.5623408555984497 ], [ 0.6666666865348816, 0.3333333432674408, 0.9376591444015503 ], [ 0.3333333432674408, 0.6666666865348816, 0.06234084814786911 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8292369842529297, 0.1707630306482315, 0.25 ], [ 0.8292369842529297, 0.6584739685058594, 0.25 ], [ 0.341526061296463, 0.1707630306482315, 0.25 ], [ 0.1707630306482315, 0.8292369842529297, 0.75 ], [ 0.1707630306482315, 0.341526061296463, 0.75 ], [ 0.6584739685058594, 0.8292369842529297, 0.75 ] ]
{ "a": 5.416559219360352, "b": 5.416559219360352, "c": 8.827367782592773, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbRe2
hard_negative
false
null
0
0
-0.250718
true
[ "metallic" ]
null
mp-1102302
[ "Ce", "Os" ]
[ 58, 58, 58, 58, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.42961230874061584 ], [ 0.6666666865348816, 0.3333333432674408, 0.5703876614570618 ], [ 0.6666666865348816, 0.3333333432674408, 0.9296123385429382 ], [ 0.3333333432674408, 0.6666666865348816, 0.07038769125938416 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8297098278999329, 0.17029014229774475, 0.25 ], [ 0.8297098278999329, 0.6594197154045105, 0.25 ], [ 0.3405802845954895, 0.17029014229774475, 0.25 ], [ 0.17029014229774475, 0.8297098278999329, 0.75 ], [ 0.17029014229774475, 0.3405802845954895, 0.75 ], [ 0.6594197154045105, 0.8297098278999329, 0.75 ] ]
{ "a": 5.30950927734375, "b": 5.30950927734375, "c": 9.001617431640625, "alpha": 90, "beta": 90, "gamma": 120 }
194
CeOs2
hard_negative
false
null
0
0
-0.246435
true
[ "metallic" ]
null
mp-1102316
[ "Tm", "Os" ]
[ 69, 69, 69, 69, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43422970175743103 ], [ 0.6666666865348816, 0.3333333432674408, 0.5657702684402466 ], [ 0.6666666865348816, 0.3333333432674408, 0.9342297315597534 ], [ 0.3333333432674408, 0.6666666865348816, 0.06577029079198837 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8280652761459351, 0.17193470895290375, 0.25 ], [ 0.8280652761459351, 0.6561306118965149, 0.25 ], [ 0.3438694179058075, 0.17193470895290375, 0.25 ], [ 0.17193470895290375, 0.8280652761459351, 0.75 ], [ 0.17193470895290375, 0.3438694179058075, 0.75 ], [ 0.6561306118965149, 0.8280652761459351, 0.75 ] ]
{ "a": 5.248378753662109, "b": 5.248378753662109, "c": 8.811498641967773, "alpha": 90, "beta": 90, "gamma": 120 }
194
TmOs2
hard_negative
false
null
0
0
-0.449345
true
[ "metallic" ]
null
mp-1102328
[ "Ho", "Re" ]
[ 67, 67, 67, 67, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43748006224632263 ], [ 0.6666666865348816, 0.3333333432674408, 0.562519907951355 ], [ 0.6666666865348816, 0.3333333432674408, 0.937480092048645 ], [ 0.3333333432674408, 0.6666666865348816, 0.06251993030309677 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8290903568267822, 0.17090967297554016, 0.25 ], [ 0.8290903568267822, 0.6581806540489197, 0.25 ], [ 0.3418193459510803, 0.17090967297554016, 0.25 ], [ 0.17090967297554016, 0.8290903568267822, 0.75 ], [ 0.17090967297554016, 0.3418193459510803, 0.75 ], [ 0.6581806540489197, 0.8290903568267822, 0.75 ] ]
{ "a": 5.395705699920654, "b": 5.395705699920654, "c": 8.775440216064453, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoRe2
hard_negative
false
null
0
0
-0.304993
true
[ "metallic" ]
null
mp-1102333
[ "Er", "Os" ]
[ 68, 68, 68, 68, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43439799547195435 ], [ 0.6666666865348816, 0.3333333432674408, 0.5656020045280457 ], [ 0.6666666865348816, 0.3333333432674408, 0.9343979954719543 ], [ 0.3333333432674408, 0.6666666865348816, 0.06560199707746506 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8269129991531372, 0.1730870008468628, 0.25 ], [ 0.8269129991531372, 0.6538259983062744, 0.25 ], [ 0.3461740016937256, 0.1730870008468628, 0.25 ], [ 0.1730870008468628, 0.8269129991531372, 0.75 ], [ 0.1730870008468628, 0.3461740016937256, 0.75 ], [ 0.6538259983062744, 0.8269129991531372, 0.75 ] ]
{ "a": 5.320301055908203, "b": 5.320301055908203, "c": 8.771958351135254, "alpha": 90, "beta": 90, "gamma": 120 }
194
ErOs2
hard_negative
false
null
0
0
-0.347577
true
[ "metallic" ]
null
mp-1102354
[ "Tc", "Th" ]
[ 90, 90, 90, 90, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43562909960746765 ], [ 0.6666666865348816, 0.3333333432674408, 0.56437087059021 ], [ 0.6666666865348816, 0.3333333432674408, 0.93562912940979 ], [ 0.3333333432674408, 0.6666666865348816, 0.06437089294195175 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8305575251579285, 0.16944248974323273, 0.25 ], [ 0.8305575251579285, 0.6611149907112122, 0.25 ], [ 0.33888497948646545, 0.16944248974323273, 0.25 ], [ 0.16944248974323273, 0.8305575251579285, 0.75 ], [ 0.16944248974323273, 0.33888497948646545, 0.75 ], [ 0.6611149907112122, 0.8305575251579285, 0.75 ] ]
{ "a": 5.227726459503174, "b": 5.227726459503174, "c": 9.806361198425293, "alpha": 90, "beta": 90, "gamma": 120 }
194
ThTc2
hard_negative
false
null
0
0
-0.135981
true
[ "metallic" ]
null
mp-1102378
[ "Nd", "Re" ]
[ 60, 60, 60, 60, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9375267624855042 ], [ 0.3333333432674408, 0.6666666865348816, 0.06247325986623764 ], [ 0.3333333432674408, 0.6666666865348816, 0.43752673268318176 ], [ 0.6666666865348816, 0.3333333432674408, 0.5624732375144958 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.16989469528198242, 0.33978939056396484, 0.75 ], [ 0.6602106094360352, 0.8301053047180176, 0.75 ], [ 0.16989469528198242, 0.8301053047180176, 0.75 ], [ 0.8301053047180176, 0.6602106094360352, 0.25 ], [ 0.33978939056396484, 0.16989469528198242, 0.25 ], [ 0.8301053047180176, 0.16989469528198242, 0.25 ] ]
{ "a": 5.507805347442627, "b": 5.507805347442627, "c": 8.904842376708984, "alpha": 90, "beta": 90, "gamma": 120 }
194
NdRe2
hard_negative
false
null
0
0
-0.011074
true
[ "metallic" ]
null
mp-1102404
[ "Mn", "Dy" ]
[ 66, 66, 66, 66, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43494901061058044 ], [ 0.6666666865348816, 0.3333333432674408, 0.5650510191917419 ], [ 0.6666666865348816, 0.3333333432674408, 0.9349489808082581 ], [ 0.3333333432674408, 0.6666666865348816, 0.06505099684000015 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8309249877929688, 0.16907499730587006, 0.25 ], [ 0.8309249877929688, 0.6618499755859375, 0.25 ], [ 0.3381499946117401, 0.16907499730587006, 0.25 ], [ 0.16907499730587006, 0.8309249877929688, 0.75 ], [ 0.16907499730587006, 0.3381499946117401, 0.75 ], [ 0.6618499755859375, 0.8309249877929688, 0.75 ] ]
{ "a": 5.014865875244141, "b": 5.014865875244141, "c": 8.718445777893066, "alpha": 90, "beta": 90, "gamma": 120 }
194
DyMn2
hard_negative
false
null
0
0.116851
0.071063
true
[ "metallic" ]
null
mp-1102427
[ "Mn", "Pr" ]
[ 59, 59, 59, 59, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4427169859409332 ], [ 0.6666666865348816, 0.3333333432674408, 0.5572829842567444 ], [ 0.6666666865348816, 0.3333333432674408, 0.9427170157432556 ], [ 0.3333333432674408, 0.6666666865348816, 0.05728299915790558 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8390215039253235, 0.1609784960746765, 0.25 ], [ 0.8390215039253235, 0.678043007850647, 0.25 ], [ 0.321956992149353, 0.1609784960746765, 0.25 ], [ 0.1609784960746765, 0.8390215039253235, 0.75 ], [ 0.1609784960746765, 0.321956992149353, 0.75 ], [ 0.678043007850647, 0.8390215039253235, 0.75 ] ]
{ "a": 5.556114196777344, "b": 5.556114196777344, "c": 8.40692138671875, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrMn2
hard_negative
false
null
0
0.212462
0.212462
true
[ "metallic" ]
null
mp-1102431
[ "Fe", "Tb" ]
[ 65, 65, 65, 65, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43686801195144653 ], [ 0.6666666865348816, 0.3333333432674408, 0.5631319880485535 ], [ 0.6666666865348816, 0.3333333432674408, 0.9368680119514465 ], [ 0.3333333432674408, 0.6666666865348816, 0.06313200294971466 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8352540135383606, 0.1647460013628006, 0.25 ], [ 0.8352540135383606, 0.6705080270767212, 0.25 ], [ 0.3294920027256012, 0.1647460013628006, 0.25 ], [ 0.1647460013628006, 0.8352540135383606, 0.75 ], [ 0.1647460013628006, 0.3294920027256012, 0.75 ], [ 0.6705080270767212, 0.8352540135383606, 0.75 ] ]
{ "a": 5.1944451332092285, "b": 5.1944451332092285, "c": 8.409558296203613, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbFe2
hard_negative
false
null
0
0.020571
-0.035666
true
[ "metallic" ]
null
mp-1102436
[ "Cu", "Y" ]
[ 39, 39, 39, 39, 29, 29, 29, 29, 29, 29, 29, 29 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4424310028553009 ], [ 0.6666666865348816, 0.3333333432674408, 0.5575690269470215 ], [ 0.6666666865348816, 0.3333333432674408, 0.9424309730529785 ], [ 0.3333333432674408, 0.6666666865348816, 0.057569000869989395 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8341540098190308, 0.16584600508213043, 0.25 ], [ 0.8341540098190308, 0.6683080196380615, 0.25 ], [ 0.33169201016426086, 0.16584600508213043, 0.25 ], [ 0.16584600508213043, 0.8341540098190308, 0.75 ], [ 0.16584600508213043, 0.33169201016426086, 0.75 ], [ 0.6683080196380615, 0.8341540098190308, 0.75 ] ]
{ "a": 5.281999111175537, "b": 5.281999111175537, "c": 8.407391548156738, "alpha": 90, "beta": 90, "gamma": 120 }
194
YCu2
hard_negative
false
null
0
0.073446
-0.173064
true
[ "metallic" ]
null
mp-1102438
[ "Ru", "Sm" ]
[ 62, 62, 62, 62, 44, 44, 44, 44, 44, 44, 44, 44 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43247199058532715 ], [ 0.6666666865348816, 0.3333333432674408, 0.5675280094146729 ], [ 0.6666666865348816, 0.3333333432674408, 0.9324719905853271 ], [ 0.3333333432674408, 0.6666666865348816, 0.06752800941467285 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8306123614311218, 0.16938765347003937, 0.25 ], [ 0.8306123614311218, 0.6612247228622437, 0.25 ], [ 0.33877530694007874, 0.16938765347003937, 0.25 ], [ 0.16938765347003937, 0.8306123614311218, 0.75 ], [ 0.16938765347003937, 0.33877530694007874, 0.75 ], [ 0.6612247228622437, 0.8306123614311218, 0.75 ] ]
{ "a": 5.265020370483398, "b": 5.265020370483398, "c": 9.063006401062012, "alpha": 90, "beta": 90, "gamma": 120 }
194
SmRu2
hard_negative
false
null
0
0
-0.236343
true
[ "metallic" ]
null
mp-1102439
[ "Os", "U" ]
[ 92, 92, 92, 92, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.424219012260437 ], [ 0.6666666865348816, 0.3333333432674408, 0.575780987739563 ], [ 0.6666666865348816, 0.3333333432674408, 0.924219012260437 ], [ 0.3333333432674408, 0.6666666865348816, 0.07578100264072418 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.829675018787384, 0.17032499611377716, 0.25 ], [ 0.829675018787384, 0.6593499779701233, 0.25 ], [ 0.3406499922275543, 0.17032499611377716, 0.25 ], [ 0.17032499611377716, 0.829675018787384, 0.75 ], [ 0.17032499611377716, 0.3406499922275543, 0.75 ], [ 0.6593499779701233, 0.829675018787384, 0.75 ] ]
{ "a": 5.383582592010498, "b": 5.383582592010498, "c": 8.531662940979004, "alpha": 90, "beta": 90, "gamma": 120 }
194
UOs2
hard_negative
false
null
0
0
-0.091182
true
[ "metallic" ]
null
mp-1102508
[ "Dy", "Os" ]
[ 66, 66, 66, 66, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43442633748054504 ], [ 0.6666666865348816, 0.3333333432674408, 0.5655736327171326 ], [ 0.6666666865348816, 0.3333333432674408, 0.9344263672828674 ], [ 0.3333333432674408, 0.6666666865348816, 0.06557364761829376 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8288284540176392, 0.17117156088352203, 0.25 ], [ 0.8288284540176392, 0.6576568484306335, 0.25 ], [ 0.34234312176704407, 0.17117156088352203, 0.25 ], [ 0.17117156088352203, 0.8288284540176392, 0.75 ], [ 0.17117156088352203, 0.34234312176704407, 0.75 ], [ 0.6576568484306335, 0.8288284540176392, 0.75 ] ]
{ "a": 5.26806116104126, "b": 5.26806116104126, "c": 8.920910835266113, "alpha": 90, "beta": 90, "gamma": 120 }
194
DyOs2
hard_negative
false
null
0
0
-0.391299
true
[ "metallic" ]
null
mp-1102559
[ "Se", "Nb" ]
[ 41, 41, 41, 41, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.9371930956840515 ], [ 0.3333333432674408, 0.6666666865348816, 0.0628068819642067 ], [ 0.3333333432674408, 0.6666666865348816, 0.4371931254863739 ], [ 0.6666666865348816, 0.3333333432674408, 0.5628069043159485 ], [ 0.3333333432674408, 0.6666666865348816, 0.8134938478469849 ], [ 0.6666666865348816, 0.3333333432674408, 0.18650613725185394 ], [ 0.6666666865348816, 0.3333333432674408, 0.31349387764930725 ], [ 0.3333333432674408, 0.6666666865348816, 0.6865061521530151 ] ]
{ "a": 3.5157458782196045, "b": 3.5157458782196045, "c": 26.203554153442383, "alpha": 90, "beta": 90, "gamma": 120 }
194
NbSe2
hard_negative
false
null
0
0.024123
-0.959321
true
[ "metallic" ]
null
mp-1102649
[ "Mn", "Tb" ]
[ 65, 65, 65, 65, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.44088199734687805 ], [ 0.6666666865348816, 0.3333333432674408, 0.5591179728507996 ], [ 0.6666666865348816, 0.3333333432674408, 0.9408820271492004 ], [ 0.3333333432674408, 0.6666666865348816, 0.05911799892783165 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8353589773178101, 0.16464099287986755, 0.25 ], [ 0.8353589773178101, 0.6707180142402649, 0.25 ], [ 0.3292819857597351, 0.16464099287986755, 0.25 ], [ 0.16464099287986755, 0.8353589773178101, 0.75 ], [ 0.16464099287986755, 0.3292819857597351, 0.75 ], [ 0.6707180142402649, 0.8353589773178101, 0.75 ] ]
{ "a": 5.376545429229736, "b": 5.376545429229736, "c": 8.174076080322266, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbMn2
hard_negative
false
null
0
0.08322
0.08322
true
[ "metallic" ]
null
mp-1102680
[ "Fe", "Er" ]
[ 68, 68, 68, 68, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4378589987754822 ], [ 0.6666666865348816, 0.3333333432674408, 0.5621410012245178 ], [ 0.6666666865348816, 0.3333333432674408, 0.9378589987754822 ], [ 0.3333333432674408, 0.6666666865348816, 0.06214100122451782 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8344150185585022, 0.165584996342659, 0.25 ], [ 0.8344150185585022, 0.6688299775123596, 0.25 ], [ 0.331169992685318, 0.165584996342659, 0.25 ], [ 0.165584996342659, 0.8344150185585022, 0.75 ], [ 0.165584996342659, 0.331169992685318, 0.75 ], [ 0.6688299775123596, 0.8344150185585022, 0.75 ] ]
{ "a": 5.128922939300537, "b": 5.128922939300537, "c": 8.302924156188965, "alpha": 90, "beta": 90, "gamma": 120 }
194
ErFe2
hard_negative
false
null
0
0.022474
-0.098402
true
[ "metallic" ]
null
mp-1102741
[ "Os", "Pu" ]
[ 94, 94, 94, 94, 76, 76, 76, 76, 76, 76, 76, 76 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4324750006198883 ], [ 0.6666666865348816, 0.3333333432674408, 0.5675250291824341 ], [ 0.6666666865348816, 0.3333333432674408, 0.9324749708175659 ], [ 0.3333333432674408, 0.6666666865348816, 0.0675249993801117 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8290374875068665, 0.17096249759197235, 0.25 ], [ 0.8290374875068665, 0.6580749750137329, 0.25 ], [ 0.3419249951839447, 0.17096249759197235, 0.25 ], [ 0.17096249759197235, 0.8290374875068665, 0.75 ], [ 0.17096249759197235, 0.3419249951839447, 0.75 ], [ 0.6580749750137329, 0.8290374875068665, 0.75 ] ]
{ "a": 5.345583438873291, "b": 5.345583438873291, "c": 8.742671012878418, "alpha": 90, "beta": 90, "gamma": 120 }
194
PuOs2
hard_negative
false
null
0
0.034858
0.034858
true
[ "metallic" ]
null
mp-1102759
[ "Mn", "Ho" ]
[ 67, 67, 67, 67, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4370279908180237 ], [ 0.6666666865348816, 0.3333333432674408, 0.5629720091819763 ], [ 0.6666666865348816, 0.3333333432674408, 0.9370279908180237 ], [ 0.3333333432674408, 0.6666666865348816, 0.06297200173139572 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.83160001039505, 0.16840000450611115, 0.25 ], [ 0.83160001039505, 0.6632000207901001, 0.25 ], [ 0.3368000090122223, 0.16840000450611115, 0.25 ], [ 0.16840000450611115, 0.83160001039505, 0.75 ], [ 0.16840000450611115, 0.3368000090122223, 0.75 ], [ 0.6632000207901001, 0.83160001039505, 0.75 ] ]
{ "a": 5.074895858764648, "b": 5.074895858764648, "c": 8.414169311523438, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoMn2
hard_negative
false
null
0
0.113067
0.067629
true
[ "metallic" ]
null
mp-1102767
[ "Mg", "Ce" ]
[ 58, 58, 58, 58, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43074101209640503 ], [ 0.6666666865348816, 0.3333333432674408, 0.569258987903595 ], [ 0.6666666865348816, 0.3333333432674408, 0.930741012096405 ], [ 0.3333333432674408, 0.6666666865348816, 0.06925900280475616 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.828324019908905, 0.17167599499225616, 0.25 ], [ 0.828324019908905, 0.6566479802131653, 0.25 ], [ 0.34335198998451233, 0.17167599499225616, 0.25 ], [ 0.17167599499225616, 0.828324019908905, 0.75 ], [ 0.17167599499225616, 0.34335198998451233, 0.75 ], [ 0.6566479802131653, 0.828324019908905, 0.75 ] ]
{ "a": 6.317978382110596, "b": 6.317978382110596, "c": 10.617907524108887, "alpha": 90, "beta": 90, "gamma": 120 }
194
CeMg2
hard_negative
false
null
0
0.096011
0.047488
true
[ "metallic" ]
null
mp-1102890
[ "Tc", "Tm" ]
[ 69, 69, 69, 69, 43, 43, 43, 43, 43, 43, 43, 43 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4370754659175873 ], [ 0.6666666865348816, 0.3333333432674408, 0.5629245042800903 ], [ 0.6666666865348816, 0.3333333432674408, 0.9370754957199097 ], [ 0.3333333432674408, 0.6666666865348816, 0.06292451918125153 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8281682729721069, 0.17183175683021545, 0.25 ], [ 0.8281682729721069, 0.6563364863395691, 0.25 ], [ 0.3436635136604309, 0.17183175683021545, 0.25 ], [ 0.17183175683021545, 0.8281682729721069, 0.75 ], [ 0.17183175683021545, 0.3436635136604309, 0.75 ], [ 0.6563364863395691, 0.8281682729721069, 0.75 ] ]
{ "a": 5.308984756469727, "b": 5.308984756469727, "c": 8.771416664123535, "alpha": 90, "beta": 90, "gamma": 120 }
194
TmTc2
hard_negative
false
null
0
0
-0.274063
true
[ "metallic" ]
null
mp-1102895
[ "Zn", "Ta" ]
[ 73, 73, 73, 73, 30, 30, 30, 30, 30, 30, 30, 30 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4340279996395111 ], [ 0.6666666865348816, 0.3333333432674408, 0.5659719705581665 ], [ 0.6666666865348816, 0.3333333432674408, 0.9340280294418335 ], [ 0.3333333432674408, 0.6666666865348816, 0.06597200036048889 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8278290033340454, 0.1721709966659546, 0.25 ], [ 0.8278290033340454, 0.6556580066680908, 0.25 ], [ 0.3443419933319092, 0.1721709966659546, 0.25 ], [ 0.1721709966659546, 0.8278290033340454, 0.75 ], [ 0.1721709966659546, 0.3443419933319092, 0.75 ], [ 0.6556580066680908, 0.8278290033340454, 0.75 ] ]
{ "a": 5.063309669494629, "b": 5.063309669494629, "c": 8.155735969543457, "alpha": 90, "beta": 90, "gamma": 120 }
194
TaZn2
hard_negative
false
null
0
0.005104
-0.138103
true
[ "metallic" ]
null
mp-1102921
[ "W", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 74, 74, 74, 74 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1723950058221817, 0.3447900116443634, 0.75 ], [ 0.655210018157959, 0.8276050090789795, 0.75 ], [ 0.1723950058221817, 0.8276050090789795, 0.75 ], [ 0.8276050090789795, 0.655210018157959, 0.25 ], [ 0.3447900116443634, 0.1723950058221817, 0.25 ], [ 0.8276050090789795, 0.1723950058221817, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.9333509802818298 ], [ 0.3333333432674408, 0.6666666865348816, 0.06664899736642838 ], [ 0.3333333432674408, 0.6666666865348816, 0.4333510100841522 ], [ 0.6666666865348816, 0.3333333432674408, 0.5666490197181702 ] ]
{ "a": 5.135290145874023, "b": 5.135290145874023, "c": 8.381436347961426, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re2W
hard_negative
false
null
0
0.193725
0.193725
true
[ "metallic" ]
null
mp-1103127
[ "Mn", "Y" ]
[ 39, 39, 39, 39, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4371359944343567 ], [ 0.6666666865348816, 0.3333333432674408, 0.5628640055656433 ], [ 0.6666666865348816, 0.3333333432674408, 0.9371359944343567 ], [ 0.3333333432674408, 0.6666666865348816, 0.06286399811506271 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8323724865913391, 0.1676274985074997, 0.25 ], [ 0.8323724865913391, 0.6647449731826782, 0.25 ], [ 0.3352549970149994, 0.1676274985074997, 0.25 ], [ 0.1676274985074997, 0.8323724865913391, 0.75 ], [ 0.1676274985074997, 0.3352549970149994, 0.75 ], [ 0.6647449731826782, 0.8323724865913391, 0.75 ] ]
{ "a": 5.139206409454346, "b": 5.139206409454346, "c": 8.314973831176758, "alpha": 90, "beta": 90, "gamma": 120 }
194
YMn2
hard_negative
false
null
0
0.105755
0.105755
true
[ "metallic" ]
null
mp-1103211
[ "Ca", "Pt" ]
[ 20, 20, 20, 20, 78, 78, 78, 78, 78, 78, 78, 78 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43495112657546997 ], [ 0.6666666865348816, 0.3333333432674408, 0.56504887342453 ], [ 0.6666666865348816, 0.3333333432674408, 0.93495112657547 ], [ 0.3333333432674408, 0.6666666865348816, 0.06504887342453003 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8311064839363098, 0.16889351606369019, 0.25 ], [ 0.8311064839363098, 0.6622129678726196, 0.25 ], [ 0.33778703212738037, 0.16889351606369019, 0.25 ], [ 0.16889351606369019, 0.8311064839363098, 0.75 ], [ 0.16889351606369019, 0.33778703212738037, 0.75 ], [ 0.6622129678726196, 0.8311064839363098, 0.75 ] ]
{ "a": 5.406513214111328, "b": 5.406513214111328, "c": 8.914142608642578, "alpha": 90, "beta": 90, "gamma": 120 }
194
CaPt2
hard_negative
false
null
0
0.057391
-0.968745
true
[ "metallic" ]
null
mp-1103264
[ "V", "Zr" ]
[ 40, 40, 40, 40, 23, 23, 23, 23, 23, 23, 23, 23 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4359390139579773 ], [ 0.6666666865348816, 0.3333333432674408, 0.5640609860420227 ], [ 0.6666666865348816, 0.3333333432674408, 0.9359390139579773 ], [ 0.3333333432674408, 0.6666666865348816, 0.0640610009431839 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8311700224876404, 0.168830007314682, 0.25 ], [ 0.8311700224876404, 0.662339985370636, 0.25 ], [ 0.337660014629364, 0.168830007314682, 0.25 ], [ 0.168830007314682, 0.8311700224876404, 0.75 ], [ 0.168830007314682, 0.337660014629364, 0.75 ], [ 0.662339985370636, 0.8311700224876404, 0.75 ] ]
{ "a": 5.208193302154541, "b": 5.208193302154541, "c": 8.45713996887207, "alpha": 90, "beta": 90, "gamma": 120 }
194
ZrV2
hard_negative
false
null
0
0.032567
0.032567
true
[ "metallic" ]
null
mp-1103315
[ "Be", "Ru" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 44, 44, 44, 44 ]
12
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8307467103004456, 0.16925325989723206, 0.25 ], [ 0.8307467103004456, 0.6614934802055359, 0.25 ], [ 0.3385065197944641, 0.16925325989723206, 0.25 ], [ 0.16925325989723206, 0.8307467103004456, 0.75 ], [ 0.16925325989723206, 0.3385065197944641, 0.75 ], [ 0.6614934802055359, 0.8307467103004456, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.4382587969303131 ], [ 0.6666666865348816, 0.3333333432674408, 0.5617411732673645 ], [ 0.6666666865348816, 0.3333333432674408, 0.9382588267326355 ], [ 0.3333333432674408, 0.6666666865348816, 0.061741188168525696 ] ]
{ "a": 4.33006477355957, "b": 4.33006477355957, "c": 7.026817321777344, "alpha": 90, "beta": 90, "gamma": 120 }
194
Be2Ru
hard_negative
false
null
0
0
-0.332088
true
[ "metallic" ]
null
mp-1103373
[ "K", "Sn" ]
[ 19, 19, 19, 19, 50, 50, 50, 50, 50, 50, 50, 50 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4328038692474365 ], [ 0.6666666865348816, 0.3333333432674408, 0.5671961307525635 ], [ 0.6666666865348816, 0.3333333432674408, 0.9328038692474365 ], [ 0.3333333432674408, 0.6666666865348816, 0.06719613820314407 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8323710560798645, 0.1676289588212967, 0.25 ], [ 0.8323710560798645, 0.6647420525550842, 0.25 ], [ 0.3352579176425934, 0.1676289588212967, 0.25 ], [ 0.1676289588212967, 0.8323710560798645, 0.75 ], [ 0.1676289588212967, 0.3352579176425934, 0.75 ], [ 0.6647420525550842, 0.8323710560798645, 0.75 ] ]
{ "a": 6.526083469390869, "b": 6.526083469390869, "c": 10.163644790649414, "alpha": 90, "beta": 90, "gamma": 120 }
194
KSn2
hard_negative
false
null
0
0.07331
-0.151704
true
[ "metallic" ]
null
mp-1103426
[ "Cu", "Yb" ]
[ 70, 70, 70, 70, 29, 29, 29, 29, 29, 29, 29, 29 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.44292354583740234 ], [ 0.6666666865348816, 0.3333333432674408, 0.5570764541625977 ], [ 0.6666666865348816, 0.3333333432674408, 0.9429235458374023 ], [ 0.3333333432674408, 0.6666666865348816, 0.05707646161317825 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8337216973304749, 0.16627833247184753, 0.25 ], [ 0.8337216973304749, 0.6674433350563049, 0.25 ], [ 0.33255666494369507, 0.16627833247184753, 0.25 ], [ 0.16627833247184753, 0.8337216973304749, 0.75 ], [ 0.16627833247184753, 0.33255666494369507, 0.75 ], [ 0.6674433350563049, 0.8337216973304749, 0.75 ] ]
{ "a": 5.120427131652832, "b": 5.120427131652832, "c": 8.373917579650879, "alpha": 90, "beta": 90, "gamma": 120 }
194
YbCu2
hard_negative
false
null
0
0.050803
-0.252066
true
[ "metallic" ]
null
mp-1103459
[ "Re", "Np" ]
[ 93, 93, 93, 93, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4473530054092407 ], [ 0.6666666865348816, 0.3333333432674408, 0.5526469945907593 ], [ 0.6666666865348816, 0.3333333432674408, 0.9473530054092407 ], [ 0.3333333432674408, 0.6666666865348816, 0.052646998316049576 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8279770016670227, 0.1720229983329773, 0.25 ], [ 0.8279770016670227, 0.6559540033340454, 0.25 ], [ 0.3440459966659546, 0.1720229983329773, 0.25 ], [ 0.1720229983329773, 0.8279770016670227, 0.75 ], [ 0.1720229983329773, 0.3440459966659546, 0.75 ], [ 0.6559540033340454, 0.8279770016670227, 0.75 ] ]
{ "a": 5.138293743133545, "b": 5.138293743133545, "c": 9.400733947753906, "alpha": 90, "beta": 90, "gamma": 120 }
194
NpRe2
hard_negative
false
null
0
0.284826
0.284826
true
[ "metallic" ]
null
mp-1103467
[ "Fe", "Yb" ]
[ 70, 70, 70, 70, 26, 26, 26, 26, 26, 26, 26, 26 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.43699079751968384 ], [ 0.6666666865348816, 0.3333333432674408, 0.5630092024803162 ], [ 0.6666666865348816, 0.3333333432674408, 0.9369907975196838 ], [ 0.3333333432674408, 0.6666666865348816, 0.06300920993089676 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8367136120796204, 0.16328641772270203, 0.25 ], [ 0.8367136120796204, 0.673427164554596, 0.25 ], [ 0.32657283544540405, 0.16328641772270203, 0.25 ], [ 0.16328641772270203, 0.8367136120796204, 0.75 ], [ 0.16328641772270203, 0.32657283544540405, 0.75 ], [ 0.673427164554596, 0.8367136120796204, 0.75 ] ]
{ "a": 5.12965202331543, "b": 5.12965202331543, "c": 8.383305549621582, "alpha": 90, "beta": 90, "gamma": 120 }
194
YbFe2
hard_negative
false
null
0
0
-0.051007
true
[ "metallic" ]
null
mp-1103618
[ "Ni", "Nb" ]
[ 41, 41, 41, 41, 28, 28, 28, 28, 28, 28, 28, 28 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4448220133781433 ], [ 0.6666666865348816, 0.3333333432674408, 0.5551779866218567 ], [ 0.6666666865348816, 0.3333333432674408, 0.9448220133781433 ], [ 0.3333333432674408, 0.6666666865348816, 0.05517800152301788 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8311100006103516, 0.16888999938964844, 0.25 ], [ 0.8311100006103516, 0.6622200012207031, 0.25 ], [ 0.3377799987792969, 0.16888999938964844, 0.25 ], [ 0.16888999938964844, 0.8311100006103516, 0.75 ], [ 0.16888999938964844, 0.3377799987792969, 0.75 ], [ 0.6622200012207031, 0.8311100006103516, 0.75 ] ]
{ "a": 4.792004108428955, "b": 4.792004108428955, "c": 7.786369800567627, "alpha": 90, "beta": 90, "gamma": 120 }
194
NbNi2
hard_negative
false
null
0
0.07627
-0.191379
true
[ "metallic" ]
null
mp-1103739
[ "Lu", "Re" ]
[ 71, 71, 71, 71, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4370410144329071 ], [ 0.6666666865348816, 0.3333333432674408, 0.5629590153694153 ], [ 0.6666666865348816, 0.3333333432674408, 0.9370409846305847 ], [ 0.3333333432674408, 0.6666666865348816, 0.06295900046825409 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8280314803123474, 0.1719685047864914, 0.25 ], [ 0.8280314803123474, 0.6560630202293396, 0.25 ], [ 0.3439370095729828, 0.1719685047864914, 0.25 ], [ 0.1719685047864914, 0.8280314803123474, 0.75 ], [ 0.1719685047864914, 0.3439370095729828, 0.75 ], [ 0.6560630202293396, 0.8280314803123474, 0.75 ] ]
{ "a": 5.395594120025635, "b": 5.395594120025635, "c": 8.720743179321289, "alpha": 90, "beta": 90, "gamma": 120 }
194
LuRe2
hard_negative
false
null
0
0
-0.318921
true
[ "metallic" ]
null
mp-1103797
[ "Re", "Pu" ]
[ 94, 94, 94, 94, 75, 75, 75, 75, 75, 75, 75, 75 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.39664798974990845 ], [ 0.6666666865348816, 0.3333333432674408, 0.6033520102500916 ], [ 0.6666666865348816, 0.3333333432674408, 0.8966479897499084 ], [ 0.3333333432674408, 0.6666666865348816, 0.10335200279951096 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.8265944719314575, 0.1734054982662201, 0.25 ], [ 0.8265944719314575, 0.6531890034675598, 0.25 ], [ 0.3468109965324402, 0.1734054982662201, 0.25 ], [ 0.1734054982662201, 0.8265944719314575, 0.75 ], [ 0.1734054982662201, 0.3468109965324402, 0.75 ], [ 0.6531890034675598, 0.8265944719314575, 0.75 ] ]
{ "a": 5.583735942840576, "b": 5.583735942840576, "c": 7.957040786743164, "alpha": 90, "beta": 90, "gamma": 120 }
194
PuRe2
hard_negative
false
null
0
0.322736
0.322736
true
[ "metallic" ]
null
mp-1103990
[ "C", "Eu" ]
[ 63, 63, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
14
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.33343183994293213, 0.33343183994293213, 0.5 ], [ 0.6665681600570679, 0, 0.5 ], [ 0, 0.6665681600570679, 0.5 ], [ 0.6665681600570679, 0.6665681600570679, 0.5 ], [ 0, 0.33343183994293213, 0.5 ], [ 0.33343183994293213, 0, 0.5 ], [ 0.6665681600570679, 0.6665681600570679, 0 ], [ 0.33343183994293213, 0, 0 ], [ 0, 0.33343183994293213, 0 ], [ 0.33343183994293213, 0.33343183994293213, 0 ], [ 0, 0.6665681600570679, 0 ], [ 0.6665681600570679, 0, 0 ] ]
{ "a": 4.316107273101807, "b": 4.316107273101807, "c": 9.577391624450684, "alpha": 90, "beta": 90, "gamma": 120 }
194
EuC6
hard_negative
false
null
0
0
-0.112556
true
[ "metallic" ]
null
mp-1104594
[ "B", "Mo" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 42, 42, 42, 42 ]
14
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.16176599264144897 ], [ 0.6666666865348816, 0.3333333432674408, 0.838234007358551 ], [ 0.6666666865348816, 0.3333333432674408, 0.661765992641449 ], [ 0.3333333432674408, 0.6666666865348816, 0.338234007358551 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.13310399651527405 ], [ 0, 0, 0.8668959736824036 ], [ 0, 0, 0.6331040263175964 ], [ 0, 0, 0.36689600348472595 ] ]
{ "a": 3.9058594703674316, "b": 3.9058594703674316, "c": 10.296859741210938, "alpha": 90, "beta": 90, "gamma": 120 }
194
B5Mo2
hard_negative
false
null
0
0.79745
0.4129
true
[ "metallic" ]
null
mp-1105617
[ "B", "Tc" ]
[ 43, 43, 43, 43, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
20
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.33559882640838623, 0, 0 ], [ 0, 0.33559882640838623, 0 ], [ 0.6644011735916138, 0.6644011735916138, 0 ], [ 0.6644011735916138, 0, 0 ], [ 0.33559882640838623, 0.33559882640838623, 0 ], [ 0, 0.6644011735916138, 0 ], [ 0.6644011735916138, 0, 0.5 ], [ 0, 0.6644011735916138, 0.5 ], [ 0.33559882640838623, 0.33559882640838623, 0.5 ], [ 0.33559882640838623, 0, 0.5 ], [ 0.6644011735916138, 0.6644011735916138, 0.5 ], [ 0, 0.33559882640838623, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.38034918904304504 ], [ 0.3333333432674408, 0.6666666865348816, 0.6196508407592773 ], [ 0.3333333432674408, 0.6666666865348816, 0.8803491592407227 ], [ 0.6666666865348816, 0.3333333432674408, 0.11965081840753555 ] ]
{ "a": 5.279362678527832, "b": 5.279362678527832, "c": 6.513246536254883, "alpha": 90, "beta": 90, "gamma": 120 }
194
TcB4
hard_negative
false
null
0
0.668066
0.384577
true
[ "metallic" ]
null
mp-1105856
[ "Pt", "Np" ]
[ 93, 93, 93, 93, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.6545829176902771, 0.8272914290428162, 0.75 ], [ 0.17270854115486145, 0.8272914290428162, 0.75 ], [ 0.17270854115486145, 0.3454170823097229, 0.75 ], [ 0.3454170823097229, 0.17270854115486145, 0.25 ], [ 0.8272914290428162, 0.17270854115486145, 0.25 ], [ 0.8272914290428162, 0.6545829176902771, 0.25 ] ]
{ "a": 5.847916603088379, "b": 5.847916603088379, "c": 9.630826950073242, "alpha": 90, "beta": 90, "gamma": 120 }
194
NpPt3
hard_negative
false
null
0
0
-0.942482
true
[ "metallic" ]
null
mp-1105911
[ "Ti", "Pd" ]
[ 22, 22, 22, 22, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.8334852457046509, 0.16651475429534912, 0.25 ], [ 0.8334852457046509, 0.6669704914093018, 0.25 ], [ 0.33302950859069824, 0.16651475429534912, 0.25 ], [ 0.16651475429534912, 0.8334852457046509, 0.75 ], [ 0.16651475429534912, 0.33302950859069824, 0.75 ], [ 0.6669704914093018, 0.8334852457046509, 0.75 ] ]
{ "a": 5.514466285705566, "b": 5.514466285705566, "c": 8.989572525024414, "alpha": 90, "beta": 90, "gamma": 120 }
194
TiPd3
hard_negative
false
null
0
0
-0.654274
true
[ "metallic" ]
null
mp-1106346
[ "B", "Mo" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 42, 42, 42, 42 ]
20
2
[ [ 0.33644598722457886, 0, 0 ], [ 0, 0.33644598722457886, 0 ], [ 0.6635540127754211, 0.6635540127754211, 0 ], [ 0.6635540127754211, 0, 0 ], [ 0.33644598722457886, 0.33644598722457886, 0 ], [ 0, 0.6635540127754211, 0 ], [ 0.6635540127754211, 0, 0.5 ], [ 0, 0.6635540127754211, 0.5 ], [ 0.33644598722457886, 0.33644598722457886, 0.5 ], [ 0.33644598722457886, 0, 0.5 ], [ 0.6635540127754211, 0.6635540127754211, 0.5 ], [ 0, 0.33644598722457886, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3794560134410858 ], [ 0.3333333432674408, 0.6666666865348816, 0.6205440163612366 ], [ 0.3333333432674408, 0.6666666865348816, 0.8794559836387634 ], [ 0.6666666865348816, 0.3333333432674408, 0.12054400146007538 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ] ]
{ "a": 5.321457862854004, "b": 5.321457862854004, "c": 6.540853023529053, "alpha": 90, "beta": 90, "gamma": 120 }
194
B4Mo
hard_negative
false
null
0
0.532297
0.263112
true
[ "metallic" ]
null
mp-1114
[ "P", "V" ]
[ 23, 23, 15, 15 ]
4
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 3.1525020599365234, "b": 3.1525020599365234, "c": 6.184500694274902, "alpha": 90, "beta": 90, "gamma": 120 }
194
VP
hard_negative
false
null
0
0
-0.861504
true
[ "metallic" ]
null
mp-1116
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
38
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.33257806301116943, 0.16628903150558472, 0.02160480059683323 ], [ 0.8337109684944153, 0.16628903150558472, 0.02160480059683323 ], [ 0.8337109684944153, 0.6674219369888306, 0.02160480059683323 ], [ 0.16628903150558472, 0.33257806301116943, 0.5216047763824463 ], [ 0.6666666865348816, 0.3333333432674408, 0.6026862859725952 ], [ 0.3333333432674408, 0.6666666865348816, 0.10268629342317581 ], [ 0.3333333432674408, 0.6666666865348816, 0.3973137140274048 ], [ 0.6666666865348816, 0.3333333432674408, 0.8973137140274048 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.9611690044403076, 0.632360577583313, 0.75 ], [ 0.32880836725234985, 0.9611690044403076, 0.25 ], [ 0.632360577583313, 0.6711916327476501, 0.25 ], [ 0.3676393926143646, 0.32880836725234985, 0.75 ], [ 0.6711916327476501, 0.03883102163672447, 0.75 ], [ 0.03883102163672447, 0.6711916327476501, 0.25 ], [ 0.632360577583313, 0.9611690044403076, 0.25 ], [ 0.03883102163672447, 0.3676393926143646, 0.25 ], [ 0.32880836725234985, 0.3676393926143646, 0.25 ], [ 0.6711916327476501, 0.632360577583313, 0.75 ], [ 0.9611690044403076, 0.32880836725234985, 0.75 ], [ 0.3676393926143646, 0.03883102163672447, 0.75 ], [ 0.8337109684944153, 0.6674219369888306, 0.4783951938152313 ], [ 0.16628903150558472, 0.8337109684944153, 0.9783952236175537 ], [ 0.6674219369888306, 0.8337109684944153, 0.9783952236175537 ], [ 0.33257806301116943, 0.16628903150558472, 0.4783951938152313 ], [ 0.8337109684944153, 0.16628903150558472, 0.4783951938152313 ], [ 0.16628903150558472, 0.8337109684944153, 0.5216047763824463 ], [ 0.6674219369888306, 0.8337109684944153, 0.5216047763824463 ], [ 0.16628903150558472, 0.33257806301116943, 0.9783952236175537 ] ]
{ "a": 10.466107368469238, "b": 10.466107368469238, "c": 10.271073341369629, "alpha": 90, "beta": 90, "gamma": 120 }
194
Sr2Mg17
hard_negative
false
null
0
0
-0.039536
true
[ "metallic" ]
null
mp-1120748
[ "Mo", "Te" ]
[ 52, 52, 42, 42 ]
4
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 4.3845062255859375, "b": 4.3845062255859375, "c": 5.209263801574707, "alpha": 90, "beta": 90, "gamma": 120 }
194
TeMo
hard_negative
false
null
0
0.458642
0.19397
true
[ "metallic" ]
null
mp-1120767
[ "Na", "Cl" ]
[ 11, 11, 17, 17 ]
4
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 3.9257707595825195, "b": 3.9257707595825195, "c": 7.0948381423950195, "alpha": 90, "beta": 90, "gamma": 120 }
194
NaCl
general_inorganic
false
null
4.3847
0.058771
-1.979631
false
[ "halide" ]
null
mp-11209
[ "Al", "As" ]
[ 13, 13, 33, 33 ]
4
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 3.7849013805389404, "b": 3.7849013805389404, "c": 5.9955010414123535, "alpha": 90, "beta": 90, "gamma": 120 }
194
AlAs
hard_negative
false
null
0
0.248297
-0.378745
true
[ "metallic" ]
null
mp-11220
[ "Al", "Sc" ]
[ 21, 21, 21, 21, 13, 13 ]
6
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 4.892611503601074, "b": 4.892611503601074, "c": 6.1614203453063965, "alpha": 90, "beta": 90, "gamma": 120 }
194
Sc2Al
hard_negative
false
null
0
0
-0.366392
true
[ "metallic" ]
null
mp-11232
[ "Al", "Y" ]
[ 39, 39, 13, 13, 13, 13, 13, 13 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.23989099264144897, 0.11994549632072449, 0.75 ], [ 0.11994549632072449, 0.23989099264144897, 0.25 ], [ 0.11994549632072449, 0.8800544738769531, 0.25 ], [ 0.8800544738769531, 0.11994549632072449, 0.75 ], [ 0.8800544738769531, 0.760109007358551, 0.75 ], [ 0.760109007358551, 0.8800544738769531, 0.25 ] ]
{ "a": 7.972052097320557, "b": 7.972052097320557, "c": 4.284805774688721, "alpha": 90, "beta": 90, "gamma": 120 }
194
YAl3
hard_negative
false
null
0
0.946942
0.472422
true
[ "metallic" ]
null
mp-1124
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 30, 30, 30, 30, 30, 30, 30, 30 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.06223443150520325 ], [ 0.6666666865348816, 0.3333333432674408, 0.5622344017028809 ], [ 0.6666666865348816, 0.3333333432674408, 0.9377655982971191 ], [ 0.3333333432674408, 0.6666666865348816, 0.43776556849479675 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.1697794795036316, 0.3395589590072632, 0.75 ], [ 0.8302205204963684, 0.1697794795036316, 0.25 ], [ 0.3395589590072632, 0.1697794795036316, 0.25 ], [ 0.6604410409927368, 0.8302205204963684, 0.75 ], [ 0.1697794795036316, 0.8302205204963684, 0.75 ], [ 0.8302205204963684, 0.6604410409927368, 0.25 ] ]
{ "a": 5.156811714172363, "b": 5.156811714172363, "c": 8.372856140136719, "alpha": 90, "beta": 90, "gamma": 120 }
194
MgZn2
hard_negative
false
null
0
0
-0.13063
true
[ "metallic" ]
null
mp-11270
[ "Be", "Mn" ]
[ 25, 25, 25, 25, 4, 4, 4, 4, 4, 4, 4, 4 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.0626097097992897 ], [ 0.6666666865348816, 0.3333333432674408, 0.5626097321510315 ], [ 0.6666666865348816, 0.3333333432674408, 0.9373902678489685 ], [ 0.3333333432674408, 0.6666666865348816, 0.4373902976512909 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.8297475576400757, 0.6594951152801514, 0.25 ], [ 0.1702524572610855, 0.8297475576400757, 0.75 ], [ 0.6594951152801514, 0.8297475576400757, 0.75 ], [ 0.340504914522171, 0.1702524572610855, 0.25 ], [ 0.8297475576400757, 0.1702524572610855, 0.25 ], [ 0.1702524572610855, 0.340504914522171, 0.75 ] ]
{ "a": 4.181028366088867, "b": 4.181028366088867, "c": 6.796675682067871, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnBe2
hard_negative
false
null
0
0
-0.250302
true
[ "metallic" ]
null
mp-11275
[ "Be", "Re" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 75, 75, 75, 75 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.8310348987579346, 0.6620698571205139, 0.25 ], [ 0.16896508634090424, 0.8310348987579346, 0.75 ], [ 0.6620698571205139, 0.8310348987579346, 0.75 ], [ 0.33793017268180847, 0.16896508634090424, 0.25 ], [ 0.8310348987579346, 0.16896508634090424, 0.25 ], [ 0.16896508634090424, 0.33793017268180847, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.0611751414835453 ], [ 0.6666666865348816, 0.3333333432674408, 0.5611751675605774 ], [ 0.6666666865348816, 0.3333333432674408, 0.9388248324394226 ], [ 0.3333333432674408, 0.6666666865348816, 0.438824862241745 ] ]
{ "a": 4.361682891845703, "b": 4.361682891845703, "c": 7.122713088989258, "alpha": 90, "beta": 90, "gamma": 120 }
194
Be2Re
hard_negative
false
null
0
0
-0.379553
true
[ "metallic" ]
null
mp-11281
[ "Be", "V" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 23, 23, 23, 23 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.8286049365997314, 0.6572098731994629, 0.25 ], [ 0.17139506340026855, 0.8286049365997314, 0.75 ], [ 0.6572098731994629, 0.8286049365997314, 0.75 ], [ 0.3427901268005371, 0.17139506340026855, 0.25 ], [ 0.8286049365997314, 0.17139506340026855, 0.25 ], [ 0.17139506340026855, 0.3427901268005371, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.06711126118898392 ], [ 0.6666666865348816, 0.3333333432674408, 0.5671112537384033 ], [ 0.6666666865348816, 0.3333333432674408, 0.9328887462615967 ], [ 0.3333333432674408, 0.6666666865348816, 0.4328887462615967 ] ]
{ "a": 4.361532688140869, "b": 4.361532688140869, "c": 7.033209323883057, "alpha": 90, "beta": 90, "gamma": 120 }
194
Be2V
hard_negative
false
null
0
0
-0.21818
true
[ "metallic" ]
null
mp-11282
[ "Be", "W" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 74, 74, 74, 74 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.8299159407615662, 0.6598319411277771, 0.25 ], [ 0.17008404433727264, 0.8299159407615662, 0.75 ], [ 0.6598319411277771, 0.8299159407615662, 0.75 ], [ 0.3401680886745453, 0.17008404433727264, 0.25 ], [ 0.8299159407615662, 0.17008404433727264, 0.25 ], [ 0.17008404433727264, 0.3401680886745453, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.06326571851968765 ], [ 0.6666666865348816, 0.3333333432674408, 0.5632657408714294 ], [ 0.6666666865348816, 0.3333333432674408, 0.9367342591285706 ], [ 0.3333333432674408, 0.6666666865348816, 0.43673428893089294 ] ]
{ "a": 4.444094181060791, "b": 4.444094181060791, "c": 7.307215690612793, "alpha": 90, "beta": 90, "gamma": 120 }
194
Be2W
hard_negative
false
null
0
0
-0.303592
true
[ "metallic" ]
null
mp-11284
[ "Ca", "Ga" ]
[ 20, 20, 31, 31, 31, 31 ]
6
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.04252573102712631 ], [ 0.6666666865348816, 0.3333333432674408, 0.5425257086753845 ], [ 0.6666666865348816, 0.3333333432674408, 0.9574742913246155 ], [ 0.3333333432674408, 0.6666666865348816, 0.4574742615222931 ] ]
{ "a": 4.443261623382568, "b": 4.443261623382568, "c": 7.387664318084717, "alpha": 90, "beta": 90, "gamma": 120 }
194
CaGa2
hard_negative
false
null
0
0
-0.595009
true
[ "metallic" ]
null
mp-11345
[ "P", "Zr" ]
[ 40, 40, 40, 40, 15, 15, 15, 15 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.38415002822875977 ], [ 0.6666666865348816, 0.3333333432674408, 0.8841500282287598 ], [ 0.6666666865348816, 0.3333333432674408, 0.6158499717712402 ], [ 0.3333333432674408, 0.6666666865348816, 0.11584997922182083 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 3.7087087631225586, "b": 3.7087087631225586, "c": 12.567780494689941, "alpha": 90, "beta": 90, "gamma": 120 }
194
ZrP
hard_negative
false
null
0
0
-1.373018
true
[ "metallic" ]
null
mp-1136
[ "Na", "As" ]
[ 11, 11, 11, 11, 11, 11, 33, 33 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.9195449948310852 ], [ 0.6666666865348816, 0.3333333432674408, 0.4195449948310852 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.5804550051689148 ], [ 0.6666666865348816, 0.3333333432674408, 0.0804549977183342 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ] ]
{ "a": 5.027015686035156, "b": 5.027015686035156, "c": 8.95782470703125, "alpha": 90, "beta": 90, "gamma": 120 }
194
Na3As
hard_negative
false
null
0.0926
0.000495
-0.552479
false
null
null
mp-1139
[ "Co", "Mo" ]
[ 27, 27, 27, 27, 27, 27, 42, 42 ]
8
2
[ [ 0.8369128704071045, 0.6738258004188538, 0.25 ], [ 0.16308711469173431, 0.8369128704071045, 0.75 ], [ 0.6738258004188538, 0.8369128704071045, 0.75 ], [ 0.32617422938346863, 0.16308711469173431, 0.25 ], [ 0.8369128704071045, 0.16308711469173431, 0.25 ], [ 0.16308711469173431, 0.32617422938346863, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 5.048240661621094, "b": 5.048240661621094, "c": 4.119345664978027, "alpha": 90, "beta": 90, "gamma": 120 }
194
Co3Mo
hard_negative
false
null
0
0.125987
0.125987
true
[ "metallic" ]
null
mp-11449
[ "Mn", "Hf" ]
[ 72, 72, 72, 72, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.4334751069545746 ], [ 0.6666666865348816, 0.3333333432674408, 0.9334750771522522 ], [ 0.6666666865348816, 0.3333333432674408, 0.5665249228477478 ], [ 0.3333333432674408, 0.6666666865348816, 0.06652490049600601 ], [ 0.1707516312599182, 0.3415032625198364, 0.75 ], [ 0.8292483687400818, 0.1707516312599182, 0.25 ], [ 0.3415032625198364, 0.1707516312599182, 0.25 ], [ 0.6584967374801636, 0.8292483687400818, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.8292483687400818, 0.6584967374801636, 0.25 ], [ 0.1707516312599182, 0.8292483687400818, 0.75 ] ]
{ "a": 4.880953788757324, "b": 4.880953788757324, "c": 8.250005722045898, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfMn2
hard_negative
false
null
0
0
-0.130002
true
[ "metallic" ]
null
mp-11453
[ "Pd", "Hf" ]
[ 72, 72, 72, 72, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.16896900534629822, 0.33793801069259644, 0.75 ], [ 0.8310309648513794, 0.16896900534629822, 0.25 ], [ 0.33793801069259644, 0.16896900534629822, 0.25 ], [ 0.6620619893074036, 0.8310309648513794, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.8310309648513794, 0.6620619893074036, 0.25 ], [ 0.16896900534629822, 0.8310309648513794, 0.75 ] ]
{ "a": 5.6190948486328125, "b": 5.6190948486328125, "c": 9.212307929992676, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfPd3
hard_negative
false
null
0
0
-0.896472
true
[ "metallic" ]
null
mp-11456
[ "Hf", "Pt" ]
[ 72, 72, 72, 72, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.8306187391281128, 0.6612375378608704, 0.25 ], [ 0.169381245970726, 0.8306187391281128, 0.75 ], [ 0.6612375378608704, 0.8306187391281128, 0.75 ], [ 0.338762491941452, 0.169381245970726, 0.25 ], [ 0.8306187391281128, 0.169381245970726, 0.25 ], [ 0.169381245970726, 0.338762491941452, 0.75 ] ]
{ "a": 5.662957668304443, "b": 5.662957668304443, "c": 9.252366065979004, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfPt3
hard_negative
false
null
0
0
-1.184154
true
[ "metallic" ]
null
mp-11482
[ "Mo", "Ir" ]
[ 42, 42, 77, 77, 77, 77, 77, 77 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ], [ 0.833682119846344, 0.667364239692688, 0.25 ], [ 0.1663178652524948, 0.833682119846344, 0.75 ], [ 0.667364239692688, 0.833682119846344, 0.75 ], [ 0.3326357305049896, 0.1663178652524948, 0.25 ], [ 0.833682119846344, 0.1663178652524948, 0.25 ], [ 0.1663178652524948, 0.3326357305049896, 0.75 ] ]
{ "a": 5.509024620056152, "b": 5.509024620056152, "c": 4.397953510284424, "alpha": 90, "beta": 90, "gamma": 120 }
194
MoIr3
hard_negative
false
null
0
0
-0.372082
true
[ "metallic" ]
null
mp-11497
[ "Mg", "Tb" ]
[ 65, 65, 65, 65, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.5645815134048462 ], [ 0.3333333432674408, 0.6666666865348816, 0.064581498503685 ], [ 0.3333333432674408, 0.6666666865348816, 0.4354184865951538 ], [ 0.6666666865348816, 0.3333333432674408, 0.9354184865951538 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.6577656865119934, 0.8288828134536743, 0.75 ], [ 0.8288828134536743, 0.6577656865119934, 0.25 ], [ 0.8288828134536743, 0.1711171567440033, 0.25 ], [ 0.1711171567440033, 0.8288828134536743, 0.75 ], [ 0.1711171567440033, 0.3422343134880066, 0.75 ], [ 0.3422343134880066, 0.1711171567440033, 0.25 ] ]
{ "a": 6.050581455230713, "b": 6.050581455230713, "c": 9.797148704528809, "alpha": 90, "beta": 90, "gamma": 120 }
194
TbMg2
hard_negative
false
null
0
0.014693
-0.045565
true
[ "metallic" ]
null
mp-11499
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.06432004272937775 ], [ 0.6666666865348816, 0.3333333432674408, 0.5643200278282166 ], [ 0.6666666865348816, 0.3333333432674408, 0.9356799721717834 ], [ 0.3333333432674408, 0.6666666865348816, 0.43567997217178345 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.8292438387870789, 0.6584876775741577, 0.25 ], [ 0.17075616121292114, 0.8292438387870789, 0.75 ], [ 0.6584876775741577, 0.8292438387870789, 0.75 ], [ 0.3415123224258423, 0.17075616121292114, 0.25 ], [ 0.8292438387870789, 0.17075616121292114, 0.25 ], [ 0.17075616121292114, 0.3415123224258423, 0.75 ] ]
{ "a": 6.047979831695557, "b": 6.047979831695557, "c": 9.849543571472168, "alpha": 90, "beta": 90, "gamma": 120 }
194
YMg2
hard_negative
false
null
0
0.011428
-0.051695
true
[ "metallic" ]
null
mp-11524
[ "Ni", "Tl" ]
[ 81, 81, 28, 28 ]
4
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0, 0, 0 ], [ 0, 0, 0.5 ] ]
{ "a": 4.16926383972168, "b": 4.16926383972168, "c": 5.05584716796875, "alpha": 90, "beta": 90, "gamma": 120 }
194
TlNi
hard_negative
false
null
0
0.228041
0.228041
true
[ "metallic" ]
null