Datasets:
AethronPhantom
/
SSB_Dataset

Dataset card Data Studio Files
xet
 Community
1
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-1039409
[ "Mg", "Ca" ]
[ 20, 20, 12, 12, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 5.475269794464111, "b": 5.475269794464111, "c": 6.9833221435546875, "alpha": 90, "beta": 90, "gamma": 90 }
139
CaMg3
hard_negative
false
null
0
0.047027
-0.041096
true
[ "metallic" ]
null
mp-10564
[ "N", "Sr" ]
[ 38, 38, 7, 7, 7, 7 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.09929213672876358 ], [ 0, 0, 0.400707870721817 ], [ 0, 0, 0.5992921590805054 ], [ 0.5, 0.5, 0.9007078409194946 ] ]
{ "a": 3.8110404014587402, "b": 3.8110404014587402, "c": 6.290067672729492, "alpha": 90, "beta": 90, "gamma": 90 }
139
SrN2
hard_negative
false
null
0
0
-0.623243
true
[ "metallic" ]
null
mp-1060281
[ "B", "N" ]
[ 5, 5, 7, 7 ]
4
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 4.780819892883301, "b": 4.780819892883301, "c": 2.6198220252990723, "alpha": 90, "beta": 90, "gamma": 90 }
139
BN
general_inorganic
false
null
3.5086
0.805576
-0.607403
false
null
null
mp-1061691
[ "Mg", "Ni" ]
[ 12, 12, 28, 28, 28, 28 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.32203200459480286 ], [ 0.5, 0.5, 0.17796799540519714 ], [ 0.5, 0.5, 0.8220319747924805 ], [ 0, 0, 0.6779680252075195 ] ]
{ "a": 2.829132080078125, "b": 2.829132080078125, "c": 9.611122131347656, "alpha": 90, "beta": 90, "gamma": 90 }
139
MgNi2
hard_negative
false
null
0
0.178973
-0.03151
true
[ "metallic" ]
null
mp-1061979
[ "Pd", "Tb" ]
[ 65, 65, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9666900634765625, "b": 3.9666900634765625, "c": 8.476380348205566, "alpha": 90, "beta": 90, "gamma": 90 }
139
TbPd2
hard_negative
false
null
0
0.291435
-0.64577
true
[ "metallic" ]
null
mp-1062078
[ "Pd", "Er" ]
[ 68, 68, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9235284328460693, "b": 3.9235284328460693, "c": 8.177644729614258, "alpha": 90, "beta": 90, "gamma": 90 }
139
ErPd2
hard_negative
false
null
0
0.311087
-0.656034
true
[ "metallic" ]
null
mp-1062510
[ "Pd", "Nd" ]
[ 60, 60, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.968280076980591, "b": 3.968280076980591, "c": 8.858192443847656, "alpha": 90, "beta": 90, "gamma": 90 }
139
NdPd2
hard_negative
false
null
0
0.270858
-0.532696
true
[ "metallic" ]
null
mp-1062597
[ "Pd", "Ho" ]
[ 67, 67, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9521501064300537, "b": 3.9521501064300537, "c": 8.400651931762695, "alpha": 90, "beta": 90, "gamma": 90 }
139
HoPd2
hard_negative
false
null
0
0.295775
-0.667574
true
[ "metallic" ]
null
mp-1062893
[ "Y", "Pd" ]
[ 39, 39, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9392359256744385, "b": 3.9392359256744385, "c": 8.534119606018066, "alpha": 90, "beta": 90, "gamma": 90 }
139
YPd2
hard_negative
false
null
0
0.289054
-0.624841
true
[ "metallic" ]
null
mp-1062974
[ "Pd", "Pr" ]
[ 59, 59, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.974179983139038, "b": 3.974179983139038, "c": 8.951135635375977, "alpha": 90, "beta": 90, "gamma": 90 }
139
PrPd2
hard_negative
false
null
0
0.262174
-0.509715
true
[ "metallic" ]
null
mp-1062984
[ "Co", "Th" ]
[ 90, 90, 27, 27, 27, 27 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.6671440601348877, "b": 3.6671440601348877, "c": 7.8960700035095215, "alpha": 90, "beta": 90, "gamma": 90 }
139
ThCo2
hard_negative
false
null
0
0.384547
0.241371
true
[ "metallic" ]
null
mp-1062988
[ "Fe", "Th" ]
[ 90, 90, 26, 26, 26, 26 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.544466018676758, "b": 3.544466018676758, "c": 9.202790260314941, "alpha": 90, "beta": 90, "gamma": 90 }
139
ThFe2
hard_negative
false
null
0
0.38278
0.305974
true
[ "metallic" ]
null
mp-1062989
[ "O", "Ce" ]
[ 58, 58, 8, 8, 8, 8 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.1654839962720871 ], [ 0, 0, 0.3345159888267517 ], [ 0, 0, 0.6654840111732483 ], [ 0.5, 0.5, 0.8345159888267517 ] ]
{ "a": 3.336698055267334, "b": 3.336698055267334, "c": 6.71043586730957, "alpha": 90, "beta": 90, "gamma": 90 }
139
CeO2
hard_negative
false
null
0
0.767494
-3.159683
true
[ "oxide", "metallic" ]
null
mp-1063016
[ "Pd", "Sm" ]
[ 62, 62, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9474520683288574, "b": 3.9474520683288574, "c": 8.73815631866455, "alpha": 90, "beta": 90, "gamma": 90 }
139
SmPd2
hard_negative
false
null
0
0.288199
-0.588647
true
[ "metallic" ]
null
mp-1063133
[ "Ca", "Pd" ]
[ 20, 20, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.8567280769348145, "b": 3.8567280769348145, "c": 9.0938138961792, "alpha": 90, "beta": 90, "gamma": 90 }
139
CaPd2
hard_negative
false
null
0
0.29681
-0.417814
true
[ "metallic" ]
null
mp-1063174
[ "Gd", "Au" ]
[ 64, 64, 79, 79, 79, 79 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.16585147380828857 ], [ 0, 0, 0.3341485261917114 ], [ 0, 0, 0.6658514738082886 ], [ 0.5, 0.5, 0.8341485261917114 ] ]
{ "a": 3.7640221118927, "b": 3.7640221118927, "c": 9.083617210388184, "alpha": 90, "beta": 90, "gamma": 90 }
139
GdAu2
hard_negative
false
null
0
0
-0.863355
true
[ "metallic" ]
null
mp-1063224
[ "Ho", "Hg" ]
[ 67, 67, 80, 80, 80, 80 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.3326520025730133 ], [ 0.5, 0.5, 0.1673479974269867 ], [ 0.5, 0.5, 0.8326519727706909 ], [ 0, 0, 0.6673480272293091 ] ]
{ "a": 3.8604040145874023, "b": 3.8604040145874023, "c": 9.989142417907715, "alpha": 90, "beta": 90, "gamma": 90 }
139
HoHg2
hard_negative
false
null
0
0.069541
-0.403767
true
[ "metallic" ]
null
mp-1063239
[ "Pd", "Dy" ]
[ 66, 66, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.942028045654297, "b": 3.942028045654297, "c": 8.463184356689453, "alpha": 90, "beta": 90, "gamma": 90 }
139
DyPd2
hard_negative
false
null
0
0.293458
-0.660319
true
[ "metallic" ]
null
mp-1063255
[ "Pd", "La" ]
[ 57, 57, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 4.007748126983643, "b": 4.007748126983643, "c": 8.943462371826172, "alpha": 90, "beta": 90, "gamma": 90 }
139
LaPd2
hard_negative
false
null
0
0.233441
-0.610312
true
[ "metallic" ]
null
mp-1063311
[ "Pd", "Eu" ]
[ 63, 63, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.96055006980896, "b": 3.96055006980896, "c": 9.245402336120605, "alpha": 90, "beta": 90, "gamma": 90 }
139
EuPd2
hard_negative
false
null
0
0.312636
-0.437737
true
[ "metallic" ]
null
mp-1063517
[ "Pd", "Yb" ]
[ 70, 70, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.923245429992676, "b": 3.923245429992676, "c": 8.041595458984375, "alpha": 90, "beta": 90, "gamma": 90 }
139
YbPd2
hard_negative
false
null
0
0.30361
-0.680039
true
[ "metallic" ]
null
mp-1063522
[ "Pd", "Ce" ]
[ 58, 58, 46, 46, 46, 46 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9586119651794434, "b": 3.9586119651794434, "c": 8.636688232421875, "alpha": 90, "beta": 90, "gamma": 90 }
139
CePd2
hard_negative
false
null
0
0.28303
-0.526429
true
[ "metallic" ]
null
mp-1064492
[ "O", "Ca" ]
[ 20, 20, 20, 20, 8, 8, 8, 8 ]
8
2
[ [ 0, 0, 0.32040300965309143 ], [ 0.5, 0.5, 0.17959700524806976 ], [ 0.5, 0.5, 0.820402979850769 ], [ 0, 0, 0.679597020149231 ], [ 0, 0, 0.18181400001049042 ], [ 0.5, 0.5, 0.3181860148906708 ], [ 0.5, 0.5, 0.6...
{ "a": 3.335268020629883, "b": 3.335268020629883, "c": 17.0269832611084, "alpha": 90, "beta": 90, "gamma": 90 }
139
CaO
general_inorganic
false
null
1.7422
0.20994
-3.096079
false
[ "oxide" ]
null
mp-1065309
[ "Al", "Zr" ]
[ 40, 40, 13, 13, 13, 13, 13, 13 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9445037841796875, "b": 3.9445037841796875, "c": 8.961871147155762, "alpha": 90, "beta": 90, "gamma": 90 }
139
ZrAl3
hard_negative
false
null
0
0.033283
-0.497546
true
[ "metallic" ]
null
mp-1070103
[ "Hf", "Pt" ]
[ 72, 72, 72, 72, 78, 78, 78, 78, 78, 78 ]
10
2
[ [ 0.5, 0.5, 0.38905206322669983 ], [ 0, 0, 0.11094793677330017 ], [ 0, 0, 0.8890520334243774 ], [ 0.5, 0.5, 0.6109479665756226 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0.3055556118488312 ], [ 0.5, 0.5, 0.19444437325000763...
{ "a": 3.4549849033355713, "b": 3.4549849033355713, "c": 14.686097145080566, "alpha": 90, "beta": 90, "gamma": 90 }
139
Hf2Pt3
hard_negative
false
null
0
0.008496
-1.221517
true
[ "metallic" ]
null
mp-1070580
[ "Al", "Ru" ]
[ 13, 13, 13, 13, 13, 13, 44, 44, 44, 44 ]
10
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.3061846196651459 ], [ 0, 0, 0.19381538033485413 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.8061846494674683 ], [ 0.5, 0.5, 0.6938153505325317 ], [ 0.5, 0.5, 0.10586857050657272 ], [ 0,...
{ "a": 3.0778017044067383, "b": 3.0778017044067383, "c": 14.28620433807373, "alpha": 90, "beta": 90, "gamma": 90 }
139
Al3Ru2
hard_negative
false
null
0
0
-0.775291
true
[ "metallic" ]
null
mp-1070844
[ "Pt", "Th" ]
[ 90, 90, 90, 90, 78, 78, 78, 78, 78, 78, 78, 78 ]
12
2
[ [ 0.5, 0.5, 0.1564168781042099 ], [ 0, 0, 0.3435831069946289 ], [ 0, 0, 0.6564168930053711 ], [ 0.5, 0.5, 0.8435831069946289 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.3644010126590729 ], [ 0, ...
{ "a": 4.188131332397461, "b": 4.188131332397461, "c": 14.425516128540039, "alpha": 90, "beta": 90, "gamma": 90 }
139
ThPt2
hard_negative
false
null
0
0
-1.345391
true
[ "metallic" ]
null
mp-1071453
[ "Nd", "Bi" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 83, 83, 83, 83 ]
12
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.678981363773346 ], [ 0.5, 0.5, 0.821018636226654 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0.5, 0.17898137867450714 ], [ 0, 0, 0.32101860642433167 ]...
{ "a": 4.619077682495117, "b": 4.619077682495117, "c": 18.146854400634766, "alpha": 90, "beta": 90, "gamma": 90 }
139
Nd2Bi
hard_negative
false
null
0
0.015812
-0.66972
true
[ "metallic" ]
null
mp-1071848
[ "Sb", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 51, 51, 51, 51 ]
12
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.17930945754051208 ], [ 0, 0, 0.3206905424594879 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0.6793094277381897 ], [ 0.5, 0.5, 0.8206905722618103 ...
{ "a": 4.601929664611816, "b": 4.601929664611816, "c": 17.99664878845215, "alpha": 90, "beta": 90, "gamma": 90 }
139
Pr2Sb
hard_negative
false
null
0
0
-1.001009
true
[ "metallic" ]
null
mp-1072244
[ "S", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.4001779854297638 ], [ 0.5, 0.5, 0.09982199966907501 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.9001780152320862 ], [ 0, 0, 0.5998219847679138 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0....
{ "a": 4.1058220863342285, "b": 4.1058220863342285, "c": 28.55978012084961, "alpha": 90, "beta": 90, "gamma": 90 }
139
EuS
hard_negative
false
null
0
0.15977
-2.302796
true
[ "sulfide", "metallic" ]
null
mp-1072543
[ "N", "Zr" ]
[ 40, 40, 7, 7, 7, 7 ]
6
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 3.5106918811798096, "b": 3.5106918811798096, "c": 5.825436115264893, "alpha": 90, "beta": 90, "gamma": 90 }
139
ZrN2
hard_negative
false
null
0
0.83621
-0.604533
true
[ "metallic" ]
null
mp-1077018
[ "Sb", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 51, 51, 51, 51 ]
12
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.3213823139667511 ], [ 0, 0, 0.1786176860332489 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0.8213822841644287 ], [ 0.5, 0.5, 0.6786177158355713 ]...
{ "a": 4.5042195320129395, "b": 4.5042195320129395, "c": 17.508228302001953, "alpha": 90, "beta": 90, "gamma": 90 }
139
Sm2Sb
hard_negative
false
null
0
0.004857
-0.99223
true
[ "metallic" ]
null
mp-1077063
[ "La", "Bi" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 83, 83, 83, 83 ]
12
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.18075869977474213 ], [ 0, 0, 0.3192412853240967 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0.6807587146759033 ], [ 0.5, 0.5, 0.8192412853240967 ...
{ "a": 4.700078010559082, "b": 4.700078010559082, "c": 18.747859954833984, "alpha": 90, "beta": 90, "gamma": 90 }
139
La2Bi
hard_negative
false
null
0
0
-0.909897
true
[ "metallic" ]
null
mp-1077367
[ "Ce", "Bi" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 83, 83, 83, 83 ]
12
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.18007755279541016 ], [ 0, 0, 0.31992244720458984 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0.6800775527954102 ], [ 0.5, 0.5, 0.8199224472045898 ...
{ "a": 4.6102705001831055, "b": 4.6102705001831055, "c": 18.499101638793945, "alpha": 90, "beta": 90, "gamma": 90 }
139
Ce2Bi
hard_negative
false
null
0
0
-0.802493
true
[ "metallic" ]
null
mp-1077718
[ "O", "Nd" ]
[ 60, 60, 8, 8, 8, 8 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 4.1937642097473145, "b": 4.1937642097473145, "c": 5.18309211730957, "alpha": 90, "beta": 90, "gamma": 90 }
139
NdO2
hard_negative
false
null
0
0.089876
-3.069782
true
[ "oxide", "metallic" ]
null
mp-1077777
[ "Pr", "Bi" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 83, 83, 83, 83 ]
12
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0.18002018332481384 ], [ 0, 0, 0.31997981667518616 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0, 0.6800202131271362 ], [ 0.5, 0.5, 0.8199797868728638 ...
{ "a": 4.665809154510498, "b": 4.665809154510498, "c": 18.33402442932129, "alpha": 90, "beta": 90, "gamma": 90 }
139
Pr2Bi
hard_negative
false
null
0
0
-0.827675
true
[ "metallic" ]
null
mp-1078602
[ "Zr", "In" ]
[ 40, 40, 40, 40, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49 ]
16
2
[ [ 0.5, 0.5, 0.3810167908668518 ], [ 0, 0, 0.11898321658372879 ], [ 0, 0, 0.8810167908668518 ], [ 0.5, 0.5, 0.6189832091331482 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0...
{ "a": 4.326208591461182, "b": 4.326208591461182, "c": 19.106678009033203, "alpha": 90, "beta": 90, "gamma": 90 }
139
ZrIn3
hard_negative
false
null
0
0.00322
-0.326456
true
[ "metallic" ]
null
mp-1078721
[ "Pd", "In" ]
[ 49, 49, 49, 49, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0.5, 0.5, 0.37496790289878845 ], [ 0, 0, 0.12503209710121155 ], [ 0, 0, 0.8749679327011108 ], [ 0.5, 0.5, 0.6250320672988892 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25...
{ "a": 4.089689254760742, "b": 4.089689254760742, "c": 15.364578247070312, "alpha": 90, "beta": 90, "gamma": 90 }
139
InPd3
hard_negative
false
null
0
0
-0.492224
true
[ "metallic" ]
null
mp-1078755
[ "Sb", "Pt" ]
[ 51, 51, 51, 51, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
2
[ [ 0.5, 0.5, 0.3641844689846039 ], [ 0, 0, 0.1358155459165573 ], [ 0, 0, 0.8641844391822815 ], [ 0.5, 0.5, 0.6358155608177185 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ...
{ "a": 3.953707695007324, "b": 3.953707695007324, "c": 17.204811096191406, "alpha": 90, "beta": 90, "gamma": 90 }
139
SbPt3
hard_negative
false
null
0
0.046872
-0.201667
true
[ "metallic" ]
null
mp-1078858
[ "Si", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 14, 14, 14, 14 ]
16
2
[ [ 0, 0, 0.7142047882080078 ], [ 0.5, 0.5, 0.7857952117919922 ], [ 0.7684271931648254, 0.23157279193401337, 0 ], [ 0.7315728068351746, 0.2684272229671478, 0.5 ], [ 0.23157279193401337, 0.23157279193401337, 0 ], [ 0.2684272229671478, ...
{ "a": 5.996645927429199, "b": 5.996645927429199, "c": 8.47815990447998, "alpha": 90, "beta": 90, "gamma": 90 }
139
U3Si
hard_negative
false
null
0
0
-0.270354
true
[ "metallic" ]
null
mp-1079812
[ "B", "N" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 7, 7 ]
20
2
[ [ 0.5, 0.057440999895334244, 0.5 ], [ 0.5, 0.942559003829956, 0.5 ], [ 0.44255900382995605, 0, 0 ], [ 0.557440996170044, 0, 0 ], [ 0.5, 0, 0.15822599828243256 ], [ 0.5, 0, 0.8417739868164062 ], [ 0.5, 0, 0.34...
{ "a": 14.059123992919922, "b": 14.059123992919922, "c": 8.770660400390625, "alpha": 90, "beta": 90, "gamma": 90 }
139
B9N
hard_negative
false
null
0
2.526835
2.244239
true
[ "metallic" ]
null
mp-1079938
[ "Pd", "Tl" ]
[ 81, 81, 81, 81, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
16
2
[ [ 0, 0, 0.8746533393859863 ], [ 0.5, 0.5, 0.6253466606140137 ], [ 0.5, 0.5, 0.3746533691883087 ], [ 0, 0, 0.12534664571285248 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ...
{ "a": 4.145301342010498, "b": 4.145301342010498, "c": 15.465517044067383, "alpha": 90, "beta": 90, "gamma": 90 }
139
TlPd3
hard_negative
false
null
0
0
-0.237091
true
[ "metallic" ]
null
mp-1079997
[ "V", "Pt" ]
[ 23, 23, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
18
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.8394502997398376, 0.8394502997398376, 0.5 ], [ 0.16054970026016235, 0.16054970026016235, 0.5 ], [ 0.8394502997398376, 0.16054970026016235, 0.5 ], [ 0.16054970026016235, 0.8394502997398376, ...
{ "a": 8.332931518554688, "b": 8.332931518554688, "c": 3.8898935317993164, "alpha": 90, "beta": 90, "gamma": 90 }
139
VPt8
hard_negative
false
null
0
0
-0.260165
true
[ "metallic" ]
null
mp-1080001
[ "Ga", "Zr" ]
[ 40, 40, 40, 40, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
16
2
[ [ 0, 0, 0.8815498948097229 ], [ 0.5, 0.5, 0.6184501051902771 ], [ 0.5, 0.5, 0.3815498948097229 ], [ 0, 0, 0.1184500977396965 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0....
{ "a": 3.950256586074829, "b": 3.950256586074829, "c": 17.487852096557617, "alpha": 90, "beta": 90, "gamma": 90 }
139
ZrGa3
hard_negative
false
null
0
0
-0.526327
true
[ "metallic" ]
null
mp-1088
[ "Ga", "Yb" ]
[ 70, 70, 31, 31, 31, 31, 31, 31, 31, 31 ]
10
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.10938996076583862 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.3906100392341614 ], [ 0, 0, 0.6093899607658386 ], [ 0.5, 0, 0.75 ], [ 0...
{ "a": 4.132721900939941, "b": 4.132721900939941, "c": 10.984078407287598, "alpha": 90, "beta": 90, "gamma": 90 }
139
YbGa4
hard_negative
false
null
0
0.135494
-0.285952
true
[ "metallic" ]
null
mp-10909
[ "Al", "Re" ]
[ 13, 13, 75, 75, 75, 75 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.8309985995292664 ], [ 0, 0, 0.6690014004707336 ], [ 0, 0, 0.33099862933158875 ], [ 0.5, 0.5, 0.16900138556957245 ] ]
{ "a": 2.9942712783813477, "b": 2.9942712783813477, "c": 9.540283203125, "alpha": 90, "beta": 90, "gamma": 90 }
139
AlRe2
hard_negative
false
null
0
0
-0.323023
true
[ "metallic" ]
null
mp-1094061
[ "Co", "Sm" ]
[ 62, 62, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.7674739956855774, 0, 0.5 ], [ 0.5, 0.2674739956855774, 0 ], [ 0.2325260043144226, 0, 0.5 ], [ 0.5, 0.7325260043144226, 0 ], [ 0.7143849730491638, 0.7143849730491638, 0.5 ...
{ "a": 8.924530029296875, "b": 8.924530029296875, "c": 4.091365814208984, "alpha": 90, "beta": 90, "gamma": 90 }
139
SmCo12
hard_negative
false
null
0
0.227523
0.193721
true
[ "metallic" ]
null
mp-1094064
[ "H", "Sb" ]
[ 51, 51, 1, 1, 1, 1, 1, 1 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0.5 ] ]
{ "a": 3.3967320919036865, "b": 3.3967320919036865, "c": 6.176233768463135, "alpha": 90, "beta": 90, "gamma": 90 }
139
SbH3
hard_negative
false
null
0
0.680185
0.680185
true
[ "metallic" ]
null
mp-1094089
[ "S", "Ni" ]
[ 28, 28, 16, 16, 16, 16 ]
6
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0, 0, 0.11400999873876572 ], [ 0.5, 0.5, 0.3859899938106537 ], [ 0.5, 0.5, 0.6140099763870239 ], [ 0, 0, 0.8859900236129761 ] ]
{ "a": 3.135737895965576, "b": 3.135737895965576, "c": 9.339978218078613, "alpha": 90, "beta": 90, "gamma": 90 }
139
NiS2
hard_negative
false
null
0
0.575965
-0.015562
true
[ "sulfide", "metallic" ]
null
mp-1094159
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 3, 3, 12, 12 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.315862655639648, "b": 4.315862655639648, "c": 8.556404113769531, "alpha": 90, "beta": 90, "gamma": 90 }
139
Li3Mg
hard_negative
true
6
0
0.003742
-0.022364
true
[ "li", "metallic" ]
null
mp-1094171
[ "Mg", "La" ]
[ 57, 57, 57, 57, 57, 57, 12, 12 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.052822589874268, "b": 5.052822589874268, "c": 10.458803176879883, "alpha": 90, "beta": 90, "gamma": 90 }
139
La3Mg
hard_negative
false
null
0
0.044056
-0.006346
true
[ "metallic" ]
null
mp-1094174
[ "Mg", "La" ]
[ 57, 57, 12, 12, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 5.3759541511535645, "b": 5.3759541511535645, "c": 7.2702178955078125, "alpha": 90, "beta": 90, "gamma": 90 }
139
LaMg3
hard_negative
false
null
0
0.001075
-0.108799
true
[ "metallic" ]
null
mp-1094185
[ "Mg", "Hf" ]
[ 72, 72, 12, 12, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.4527058601379395, "b": 4.4527058601379395, "c": 8.969240188598633, "alpha": 90, "beta": 90, "gamma": 90 }
139
HfMg3
hard_negative
false
null
0
0.273958
0.273958
true
[ "metallic" ]
null
mp-1094220
[ "Mg", "Hf" ]
[ 72, 72, 72, 72, 72, 72, 12, 12 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.417168140411377, "b": 4.417168140411377, "c": 8.963370323181152, "alpha": 90, "beta": 90, "gamma": 90 }
139
Hf3Mg
hard_negative
false
null
0.0471
0.086073
0.086073
false
null
null
mp-1094248
[ "Y", "Sn" ]
[ 39, 39, 50, 50, 50, 50, 50, 50 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.435645580291748, "b": 4.435645580291748, "c": 10.651692390441895, "alpha": 90, "beta": 90, "gamma": 90 }
139
YSn3
hard_negative
false
null
0
0.065645
-0.381275
true
[ "metallic" ]
null
mp-1094249
[ "Mg", "Sn" ]
[ 12, 12, 50, 50, 50, 50, 50, 50 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.537414073944092, "b": 4.537414073944092, "c": 9.926419258117676, "alpha": 90, "beta": 90, "gamma": 90 }
139
MgSn3
hard_negative
false
null
0
0.055586
-0.007076
true
[ "metallic" ]
null
mp-1094255
[ "Zr", "Sn" ]
[ 40, 40, 40, 40, 40, 40, 50, 50 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.353302955627441, "b": 4.353302955627441, "c": 9.539289474487305, "alpha": 90, "beta": 90, "gamma": 90 }
139
Zr3Sn
hard_negative
false
null
0
0.047594
-0.379341
true
[ "metallic" ]
null
mp-1094266
[ "Mg", "Ti" ]
[ 12, 12, 12, 12, 12, 12, 22, 22 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.401939868927002, "b": 4.401939868927002, "c": 8.755146026611328, "alpha": 90, "beta": 90, "gamma": 90 }
139
Mg3Ti
hard_negative
false
null
0
0.24614
0.24614
true
[ "metallic" ]
null
mp-1094293
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 12, 12 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.529560089111328, "b": 5.529560089111328, "c": 11.848699569702148, "alpha": 90, "beta": 90, "gamma": 90 }
139
Sr3Mg
hard_negative
false
null
0
0.08955
0.055739
true
[ "metallic" ]
null
mp-1094312
[ "Zr", "Sn" ]
[ 40, 40, 50, 50, 50, 50, 50, 50 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.364175796508789, "b": 4.364175796508789, "c": 10.241044044494629, "alpha": 90, "beta": 90, "gamma": 90 }
139
ZrSn3
hard_negative
false
null
0
0.187313
-0.140858
true
[ "metallic" ]
null
mp-1094320
[ "Mg", "Sr" ]
[ 38, 38, 12, 12, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 5.572206020355225, "b": 5.572206020355225, "c": 7.284510135650635, "alpha": 90, "beta": 90, "gamma": 90 }
139
SrMg3
hard_negative
false
null
0
0.068742
-0.008191
true
[ "metallic" ]
null
mp-1094376
[ "Mg", "Ti" ]
[ 12, 12, 22, 22, 22, 22, 22, 22 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.1262078285217285, "b": 4.1262078285217285, "c": 8.452194213867188, "alpha": 90, "beta": 90, "gamma": 90 }
139
MgTi3
hard_negative
false
null
0
0.153286
0.153286
true
[ "metallic" ]
null
mp-1094433
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 12, 12, 30, 30 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.294479846954346, "b": 4.294479846954346, "c": 8.56963062286377, "alpha": 90, "beta": 90, "gamma": 90 }
139
Mg3Zn
hard_negative
false
null
0
0.063944
0.010817
true
[ "metallic" ]
null
mp-1094472
[ "Mg", "Zr" ]
[ 12, 12, 40, 40, 40, 40, 40, 40 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.437826633453369, "b": 4.437826633453369, "c": 9.14551067352295, "alpha": 90, "beta": 90, "gamma": 90 }
139
MgZr3
hard_negative
false
null
0
0.019954
0.019954
true
[ "metallic" ]
null
mp-1094476
[ "Mg", "Zn" ]
[ 12, 12, 30, 30, 30, 30, 30, 30 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.118484020233154, "b": 4.118484020233154, "c": 7.772771835327148, "alpha": 90, "beta": 90, "gamma": 90 }
139
MgZn3
hard_negative
false
null
0
0.07172
-0.027255
true
[ "metallic" ]
null
mp-1094496
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 39, 39, 12, 12 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.956376075744629, "b": 4.956376075744629, "c": 9.792573928833008, "alpha": 90, "beta": 90, "gamma": 90 }
139
Y3Mg
hard_negative
false
null
0
0.111228
0.07404
true
[ "metallic" ]
null
mp-1094514
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 12, 12, 50, 50 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.4630279541015625, "b": 4.4630279541015625, "c": 8.999640464782715, "alpha": 90, "beta": 90, "gamma": 90 }
139
Mg3Sn
hard_negative
false
null
0
0.050043
-0.075281
true
[ "metallic" ]
null
mp-1094551
[ "Mg", "Sb" ]
[ 12, 12, 12, 12, 12, 12, 51, 51 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.403369903564453, "b": 4.403369903564453, "c": 9.533534049987793, "alpha": 90, "beta": 90, "gamma": 90 }
139
Mg3Sb
hard_negative
false
null
0
0.108391
-0.159191
true
[ "metallic" ]
null
mp-1094567
[ "Li", "Mg" ]
[ 3, 3, 12, 12, 12, 12, 12, 12 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.546351909637451, "b": 4.546351909637451, "c": 8.484421730041504, "alpha": 90, "beta": 90, "gamma": 90 }
139
LiMg3
hard_negative
true
2
0
0.028312
-0.013501
true
[ "li", "metallic" ]
null
mp-1094676
[ "Mg", "Bi" ]
[ 12, 12, 12, 12, 12, 12, 83, 83 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.4673285484313965, "b": 4.4673285484313965, "c": 9.675625801086426, "alpha": 90, "beta": 90, "gamma": 90 }
139
Mg3Bi
hard_negative
false
null
0
0.066338
-0.045328
true
[ "metallic" ]
null
mp-1094735
[ "Mg", "Ca" ]
[ 20, 20, 20, 20, 20, 20, 12, 12 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.283285617828369, "b": 5.283285617828369, "c": 10.59168815612793, "alpha": 90, "beta": 90, "gamma": 90 }
139
Ca3Mg
hard_negative
false
null
0
0.064226
0.020164
true
[ "metallic" ]
null
mp-1094771
[ "Mg", "Cd" ]
[ 12, 12, 48, 48, 48, 48, 48, 48 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.392273902893066, "b": 4.392273902893066, "c": 8.822352409362793, "alpha": 90, "beta": 90, "gamma": 90 }
139
MgCd3
hard_negative
false
null
0
0.036252
-0.011064
true
[ "metallic" ]
null
mp-1094784
[ "Ca", "Zn" ]
[ 20, 20, 30, 30, 30, 30, 30, 30 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.965976238250732, "b": 4.965976238250732, "c": 6.233456134796143, "alpha": 90, "beta": 90, "gamma": 90 }
139
CaZn3
hard_negative
false
null
0
0.122741
-0.142683
true
[ "metallic" ]
null
mp-1094961
[ "Mg", "Al" ]
[ 12, 12, 12, 12, 12, 12, 13, 13 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.383596897125244, "b": 4.383596897125244, "c": 8.542532920837402, "alpha": 90, "beta": 90, "gamma": 90 }
139
Mg3Al
hard_negative
false
null
0
0.04516
0.039522
true
[ "metallic" ]
null
mp-1095016
[ "Mg", "Ca" ]
[ 20, 20, 12, 12, 12, 12 ]
6
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.3161129951477051 ], [ 0, 0, 0.18388700485229492 ], [ 0, 0, 0.8161129951477051 ], [ 0.5, 0.5, 0.6838870048522949 ] ]
{ "a": 3.715104341506958, "b": 3.715104341506958, "c": 12.193193435668945, "alpha": 90, "beta": 90, "gamma": 90 }
139
CaMg2
hard_negative
false
null
0
0.073614
-0.043885
true
[ "metallic" ]
null
mp-1100
[ "C", "Yb" ]
[ 70, 70, 6, 6, 6, 6 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.10733192414045334 ], [ 0, 0, 0.39266806840896606 ], [ 0, 0, 0.6073319315910339 ], [ 0.5, 0.5, 0.8926680684089661 ] ]
{ "a": 3.5696780681610107, "b": 3.5696780681610107, "c": 6.050526142120361, "alpha": 90, "beta": 90, "gamma": 90 }
139
YbC2
general_inorganic
false
null
1.0375
0
-0.377014
false
null
null
mp-1100764
[ "Ni", "Ag" ]
[ 28, 28, 28, 28, 28, 28, 47, 47 ]
8
2
[ [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 3.6824660301208496, "b": 3.6824660301208496, "c": 7.37129020690918, "alpha": 90, "beta": 90, "gamma": 90 }
139
Ni3Ag
hard_negative
false
null
0
0.233211
0.233211
true
[ "metallic" ]
null
mp-1100766
[ "Ni", "Pt" ]
[ 28, 28, 28, 28, 28, 28, 78, 78 ]
8
2
[ [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 3.6297364234924316, "b": 3.6297364234924316, "c": 7.206771373748779, "alpha": 90, "beta": 90, "gamma": 90 }
139
Ni3Pt
hard_negative
false
null
0
0.0003
-0.069045
true
[ "metallic" ]
null
mp-1103808
[ "H", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
26
2
[ [ 0.5, 0.5, 0.25412485003471375 ], [ 0, 0, 0.24587516486644745 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0, 0, 0.7541248202323914 ], [ 0.5, 0.5, 0.7458751797676086 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ...
{ "a": 5.616905212402344, "b": 5.616905212402344, "c": 11.349328994750977, "alpha": 90, "beta": 90, "gamma": 90 }
139
La4H9
hard_negative
false
null
0
0
-0.737269
true
[ "metallic" ]
null
mp-1103837
[ "Zn", "Ho" ]
[ 67, 67, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.35400626063346863, 0, 0 ], [ 0.6459937691688538, 0, 0 ], [ 0...
{ "a": 8.792386054992676, "b": 8.792386054992676, "c": 5.060748100280762, "alpha": 90, "beta": 90, "gamma": 90 }
139
HoZn12
hard_negative
false
null
0
0
-0.178366
true
[ "metallic" ]
null
mp-1103916
[ "Zn", "Tm" ]
[ 69, 69, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.8532094359397888, 0.5 ], [ 0.5, 0.14679057896137238, 0.5 ], ...
{ "a": 8.745715141296387, "b": 8.745715141296387, "c": 5.091588497161865, "alpha": 90, "beta": 90, "gamma": 90 }
139
TmZn12
hard_negative
false
null
0
0
-0.190853
true
[ "metallic" ]
null
mp-1103919
[ "Mg", "Ce" ]
[ 58, 58, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.2875496745109558, 0 ], [ 0.5, 0.7124503254890442, 0 ], [ 0.212450310587883, 0, 0.5 ], [ 0.7875496745109558, 0, 0.5 ], [ 0.5, 0.8523253798484802, 0.5 ], [ 0.5, ...
{ "a": 10.25637149810791, "b": 10.25637149810791, "c": 5.894791603088379, "alpha": 90, "beta": 90, "gamma": 90 }
139
CeMg12
hard_negative
false
null
0
0
-0.035442
true
[ "metallic" ]
null
mp-1104067
[ "Be", "Ti" ]
[ 22, 22, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.35078319907188416, 0, 0 ], [ 0.6492167711257935, 0, 0 ], [ 0...
{ "a": 7.32450532913208, "b": 7.32450532913208, "c": 4.163677215576172, "alpha": 90, "beta": 90, "gamma": 90 }
139
TiBe12
hard_negative
false
null
0
0
-0.147715
true
[ "metallic" ]
null
mp-1104104
[ "Be", "Fe" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 26, 26 ]
26
2
[ [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.34667065739631653, 0, 0 ], [ 0.6533293128013611, 0, 0 ], [ 0.5, 0.15332934260368347, 0.5 ], [ 0.5, 0.846...
{ "a": 7.169854640960693, "b": 7.169854640960693, "c": 4.1241302490234375, "alpha": 90, "beta": 90, "gamma": 90 }
139
Be12Fe
hard_negative
false
null
0
0.018285
-0.046018
true
[ "metallic" ]
null
mp-1104193
[ "Be", "Co" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 27, 27 ]
26
2
[ [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.34548765420913696, 0, 0 ], [ 0.654512345790863, 0, 0 ], [ 0.5, 0.15451236069202423, 0.5 ], [ 0.5, 0.8454...
{ "a": 7.157387733459473, "b": 7.157387733459473, "c": 4.081970691680908, "alpha": 90, "beta": 90, "gamma": 90 }
139
Be12Co
hard_negative
false
null
0
0.048684
-0.039066
true
[ "metallic" ]
null
mp-1104222
[ "Fe", "Y" ]
[ 39, 39, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.8577889800071716, 0.5, 0.5 ], [ 0.14221100509166718, 0.5, 0.5 ], [ 0, 0.6422110199928284, 0 ], [ 0, 0.357789009809494, 0 ], [ 0, 0.22653299570083618, 0.5 ], [ 0, ...
{ "a": 8.468310356140137, "b": 8.468310356140137, "c": 4.694657802581787, "alpha": 90, "beta": 90, "gamma": 90 }
139
YFe12
hard_negative
false
null
0
0.020265
0.003905
true
[ "metallic" ]
null
mp-1104393
[ "Zn", "Lu" ]
[ 71, 71, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.35381633043289185, 0, 0 ], [ 0.6461836695671082, 0, 0 ], [ 0...
{ "a": 8.765851020812988, "b": 8.765851020812988, "c": 5.046085834503174, "alpha": 90, "beta": 90, "gamma": 90 }
139
LuZn12
hard_negative
false
null
0
0
-0.176223
true
[ "metallic" ]
null
mp-1104493
[ "Zn", "Tb" ]
[ 65, 65, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.8541767001152039, 0.5 ], [ 0.5, 0.14582329988479614, 0.5 ], ...
{ "a": 8.789992332458496, "b": 8.789992332458496, "c": 5.0869622230529785, "alpha": 90, "beta": 90, "gamma": 90 }
139
TbZn12
hard_negative
false
null
0
0
-0.210663
true
[ "metallic" ]
null
mp-1104551
[ "Zn", "Dy" ]
[ 66, 66, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.8538088202476501, 0.5 ], [ 0.5, 0.14619117975234985, 0.5 ], ...
{ "a": 8.767012596130371, "b": 8.767012596130371, "c": 5.1014018058776855, "alpha": 90, "beta": 90, "gamma": 90 }
139
DyZn12
hard_negative
false
null
0
0
-0.206241
true
[ "metallic" ]
null
mp-1104792
[ "Be", "Mn" ]
[ 25, 25, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.34825626015663147, 0, 0 ], [ 0.6517437696456909, 0, 0 ], [ 0...
{ "a": 7.217256546020508, "b": 7.217256546020508, "c": 4.124866962432861, "alpha": 90, "beta": 90, "gamma": 90 }
139
MnBe12
hard_negative
false
null
0
0
-0.062954
true
[ "metallic" ]
null
mp-1104815
[ "Mg", "La" ]
[ 57, 57, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.5, 0.85186368227005, 0.5 ], [ 0.5, 0.14813633263111115, 0.5 ], [...
{ "a": 10.273103713989258, "b": 10.273103713989258, "c": 5.923380374908447, "alpha": 90, "beta": 90, "gamma": 90 }
139
LaMg12
hard_negative
false
null
0
0.013517
-0.02029
true
[ "metallic" ]
null
mp-1104899
[ "Fe", "Sm" ]
[ 62, 62, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]
26
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.8587779998779297, 0.5, 0.5 ], [ 0.1412220001220703, 0.5, 0.5 ], ...
{ "a": 8.513711929321289, "b": 8.513711929321289, "c": 4.662868022918701, "alpha": 90, "beta": 90, "gamma": 90 }
139
SmFe12
hard_negative
false
null
0
0.023721
0.023721
true
[ "metallic" ]
null
mp-1105
[ "O", "Ba" ]
[ 56, 56, 8, 8, 8, 8 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.8916642069816589 ], [ 0, 0, 0.6083357930183411 ], [ 0, 0, 0.3916642367839813 ], [ 0.5, 0.5, 0.10833577066659927 ] ]
{ "a": 3.838014841079712, "b": 3.838014841079712, "c": 6.898199081420898, "alpha": 90, "beta": 90, "gamma": 90 }
139
BaO2
general_inorganic
false
null
2.2352
0
-2.170193
false
[ "oxide" ]
null
mp-1105049
[ "Mo", "Te" ]
[ 52, 52, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
14
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0.24530500173568726 ], [ 0, 0, 0.25469499826431274 ], [ 0, 0.5, 0.36583399772644043 ], [ 0, 0.5, 0.13416600227355957 ], [ 0.5, 0, 0.13416600227355957 ], [ 0...
{ "a": 4.386107921600342, "b": 4.386107921600342, "c": 13.415942192077637, "alpha": 90, "beta": 90, "gamma": 90 }
139
TeMo6
hard_negative
false
null
0
0.578521
0.5029
true
[ "metallic" ]
null
mp-1105296
[ "Ge", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0, 0, 0.1705079972743988 ], [ 0.5, 0.5, 0.3294920027256012 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.5, 0.6705080270767212 ], [ 0, 0, 0.8294919729232788 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, ...
{ "a": 7.813442230224609, "b": 7.813442230224609, "c": 12.186209678649902, "alpha": 90, "beta": 90, "gamma": 90 }
139
SrGe3
hard_negative
false
null
0
0.089353
-0.329222
true
[ "metallic" ]
null
mp-1105500
[ "Ge", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.5, 0.5, 0.32620498538017273 ], [ 0, 0, 0.17379499971866608 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.8262050151824951 ], [ 0.5, 0.5, 0.6737949848175049 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, ...
{ "a": 7.9253997802734375, "b": 7.9253997802734375, "c": 12.932271957397461, "alpha": 90, "beta": 90, "gamma": 90 }
139
BaGe3
hard_negative
false
null
0
0.082589
-0.315103
true
[ "metallic" ]
null
mp-11241
[ "Dy", "Au" ]
[ 66, 66, 79, 79, 79, 79 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.6646471619606018 ], [ 0.5, 0.5, 0.8353528380393982 ], [ 0.5, 0.5, 0.164647176861763 ], [ 0, 0, 0.3353528380393982 ] ]
{ "a": 3.7202179431915283, "b": 3.7202179431915283, "c": 8.994134902954102, "alpha": 90, "beta": 90, "gamma": 90 }
139
DyAu2
hard_negative
false
null
0
0
-0.863972
true
[ "metallic" ]
null
mp-11252
[ "Mn", "Au" ]
[ 25, 25, 79, 79, 79, 79 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.6603277921676636 ], [ 0.5, 0.5, 0.8396722078323364 ], [ 0.5, 0.5, 0.16032777726650238 ], [ 0, 0, 0.3396722078323364 ] ]
{ "a": 3.3882358074188232, "b": 3.3882358074188232, "c": 8.755314826965332, "alpha": 90, "beta": 90, "gamma": 90 }
139
MnAu2
hard_negative
false
null
0
0
-0.357415
true
[ "metallic" ]
null
mp-11299
[ "Cd", "Hg" ]
[ 48, 48, 48, 48, 80, 80 ]
6
2
[ [ 0, 0, 0.3342101275920868 ], [ 0.5, 0.5, 0.1657898873090744 ], [ 0.5, 0.5, 0.8342100977897644 ], [ 0, 0, 0.6657899022102356 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.018048286437988, "b": 4.018048286437988, "c": 8.581735610961914, "alpha": 90, "beta": 90, "gamma": 90 }
139
Cd2Hg
hard_negative
false
null
0
0.004843
0.004843
true
[ "metallic" ]
null
mp-1135
[ "Nb", "Pd" ]
[ 41, 41, 46, 46, 46, 46, 46, 46 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ] ]
{ "a": 3.9165408611297607, "b": 3.9165408611297607, "c": 8.036062240600586, "alpha": 90, "beta": 90, "gamma": 90 }
139
NbPd3
hard_negative
false
null
0
0.004147
-0.419109
true
[ "metallic" ]
null