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-567471
[ "I", "Hg" ]
[ 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
48
2
[ [ 0.7465688586235046, 0.5, 0.0626409724354744 ], [ 0.5, 0.24656885862350464, 0.3126409649848938 ], [ 0.25343114137649536, 0.5, 0.0626409724354744 ], [ 0.7465688586235046, 0, 0.187359020113945 ], [ 0.5, 0.25343114137649536, 0.937359035015106...
{ "a": 8.9835205078125, "b": 8.9835205078125, "c": 25.5095157623291, "alpha": 90, "beta": 90, "gamma": 90 }
141
HgI2
general_inorganic
false
null
1.3495
0.000573
-0.564044
false
[ "halide" ]
null
mp-567705
[ "Al", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
24
2
[ [ 0.5, 0, 0.6720024943351746 ], [ 0.5, 0.5, 0.42200249433517456 ], [ 0.5, 0, 0.8279975056648254 ], [ 0.5, 0.5, 0.5779975056648254 ], [ 0, 0.5, 0.17200247943401337 ], [ 0, 0, 0.9220024943351746 ], [ 0, 0.5, 0....
{ "a": 3.948709726333618, "b": 3.948709726333618, "c": 24.153032302856445, "alpha": 90, "beta": 90, "gamma": 90 }
141
TiAl2
hard_negative
false
null
0
0
-0.472738
true
[ "metallic" ]
null
mp-567814
[ "Zn", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, ...
100
2
[ [ 0, 0.5, 0.25 ], [ 0, 0, 0.3781229853630066 ], [ 0.5, 0, 0.12812300026416779 ], [ 0.5, 0, 0.3718770146369934 ], [ 0.5, 0.5, 0.12187699973583221 ], [ 0, 0, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0...
{ "a": 8.86787223815918, "b": 8.86787223815918, "c": 21.20807456970215, "alpha": 90, "beta": 90, "gamma": 90 }
141
Pu3Zn22
hard_negative
false
null
0
0
-0.108569
true
[ "metallic" ]
null
mp-567914
[ "Te", "I" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, ...
80
2
[ [ 0, 0.6384450793266296, 0.10499829053878784 ], [ 0.36155492067337036, 0, 0.8950017094612122 ], [ 0.13844507932662964, 0, 0.35499829053878784 ], [ 0, 0.36155492067337036, 0.10499829053878784 ], [ 0.6384450793266296, 0, 0.8950017094612122 ...
{ "a": 17.3365478515625, "b": 17.3365478515625, "c": 12.095114707946777, "alpha": 90, "beta": 90, "gamma": 90 }
141
TeI4
general_inorganic
false
null
1.5019
0.006925
-0.418218
false
[ "halide" ]
null
mp-568148
[ "Zn", "Pr" ]
[ 59, 59, 59, 59, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
48
2
[ [ 0, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.37767258286476135, 0.7944774627685547, 0.05342672020196915 ], [ 0.75, 0, 0.125 ], [ 0.2055225521326065, 0.37767258286476135, 0.946573257...
{ "a": 10.51509952545166, "b": 10.51509952545166, "c": 6.762178897857666, "alpha": 90, "beta": 90, "gamma": 90 }
141
PrZn11
hard_negative
false
null
0
0
-0.220078
true
[ "metallic" ]
null
mp-569954
[ "Sr", "Cd" ]
[ 38, 38, 38, 38, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48 ]
48
2
[ [ 0, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.37933987379074097, 0.795589029788971, 0.04986042529344559 ], [ 0.75, 0, 0.125 ], [ 0.20441097021102905, 0.37933987379074097, 0.950139582...
{ "a": 12.013421058654785, "b": 12.013421058654785, "c": 7.705338478088379, "alpha": 90, "beta": 90, "gamma": 90 }
141
SrCd11
hard_negative
false
null
0
0.002984
-0.09121
true
[ "metallic" ]
null
mp-570140
[ "Br", "Au" ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 35, 35, 35, 35, 35, 35, 35, 35 ]
16
2
[ [ 0.25, 0.5, 0.375 ], [ 0, 0.75, 0.125 ], [ 0, 0.25, 0.125 ], [ 0.25, 0, 0.875 ], [ 0.75, 0, 0.875 ], [ 0.5, 0.25, 0.625 ], [ 0.5, 0.75, 0.625 ], [ 0.75, 0.5, 0.375 ], [ 0.5, 0, ...
{ "a": 7.169315338134766, "b": 7.169315338134766, "c": 9.167869567871094, "alpha": 90, "beta": 90, "gamma": 90 }
141
AuBr
general_inorganic
false
null
1.9716
0.017815
-0.385176
false
[ "halide" ]
null
mp-571191
[ "Zn", "La" ]
[ 57, 57, 57, 57, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
48
2
[ [ 0, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0.25 ], [ 0.3766477704048157, 0.7941503524780273, 0.05463230982422829 ], [ 0.75, 0, 0.125 ], [ 0.20584964752197266, 0.3766477704048157, 0.9453676939...
{ "a": 10.550941467285156, "b": 10.550941467285156, "c": 6.794769763946533, "alpha": 90, "beta": 90, "gamma": 90 }
141
LaZn11
hard_negative
false
null
0
0
-0.26041
true
[ "metallic" ]
null
mp-571342
[ "Ti", "Ga" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
24
2
[ [ 0, 0.5, 0.8261215090751648 ], [ 0, 0.5, 0.6738784909248352 ], [ 0, 0, 0.5761215090751648 ], [ 0, 0, 0.4238784909248352 ], [ 0.5, 0, 0.3261215090751648 ], [ 0.5, 0, 0.1738785058259964 ], [ 0.5, 0.5, 0.076121...
{ "a": 3.9032092094421387, "b": 3.9032092094421387, "c": 24.258831024169922, "alpha": 90, "beta": 90, "gamma": 90 }
141
TiGa2
hard_negative
false
null
0
0
-0.441406
true
[ "metallic" ]
null
mp-571407
[ "Pb", "U" ]
[ 92, 92, 92, 92, 82, 82, 82, 82 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.75 ] ]
{ "a": 4.57735013961792, "b": 4.57735013961792, "c": 10.357080459594727, "alpha": 90, "beta": 90, "gamma": 90 }
141
UPb
hard_negative
false
null
0
0.332449
0.332449
true
[ "metallic" ]
null
mp-583684
[ "Cd", "Eu" ]
[ 63, 63, 63, 63, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48 ]
48
2
[ [ 0, 0, 0 ], [ 0.5, 0, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.8796732425689697, 0.2036275863647461, 0.7021891474723816 ], [ 0.25, 0, 0.625 ], [ 0.7963724136352539, 0.3796732723712921, 0.452189117670...
{ "a": 11.968986511230469, "b": 11.968986511230469, "c": 7.68226432800293, "alpha": 90, "beta": 90, "gamma": 90 }
141
EuCd11
hard_negative
false
null
0
0
-0.156275
true
[ "metallic" ]
null
mp-600078
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
108
2
[ [ 0.2930540144443512, 0, 0.18907199800014496 ], [ 0, 0.7930539846420288, 0.43907201290130615 ], [ 0, 0.20694600045681, 0.43907201290130615 ], [ 0.2930540144443512, 0.5, 0.06092799827456474 ], [ 0.7069460153579712, 0.5, 0.06092799827456474 ...
{ "a": 7.213930130004883, "b": 7.213930130004883, "c": 42.34480667114258, "alpha": 90, "beta": 90, "gamma": 90 }
141
SiO2
general_inorganic
false
null
5.6232
0.029254
-3.243577
false
[ "oxide", "silicate" ]
null
mp-623108
[ "Eu", "Ir" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 77, 77, 77, 77 ]
20
2
[ [ 0.6931995153427124, 0.5, 0.32061731815338135 ], [ 0.6931995153427124, 0, 0.42938268184661865 ], [ 0.5, 0.8068004846572876, 0.07061731815338135 ], [ 0.8068004846572876, 0, 0.8206173181533813 ], [ 0, 0.1931995451450348, 0.17938268184661865 ...
{ "a": 9.119314193725586, "b": 9.119314193725586, "c": 8.464812278747559, "alpha": 90, "beta": 90, "gamma": 90 }
141
Eu4Ir
hard_negative
false
null
0
0
-0.32107
true
[ "metallic" ]
null
mp-639705
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8...
60
2
[ [ 0.3652723729610443, 0.5, 0.620020866394043 ], [ 0, 0.6347276568412781, 0.870020866394043 ], [ 0, 0.3652723729610443, 0.870020866394043 ], [ 0.13472764194011688, 0.5, 0.629979133605957 ], [ 0.8652723431587219, 0.5, 0.629979133605957 ], ...
{ "a": 13.810373306274414, "b": 13.810373306274414, "c": 6.433891296386719, "alpha": 90, "beta": 90, "gamma": 90 }
141
SiO2
general_inorganic
false
null
5.5245
0.031036
-3.241795
false
[ "oxide", "silicate" ]
null
mp-640370
[ "Zn", "Ce" ]
[ 58, 58, 58, 58, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
48
2
[ [ 0.5, 0, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.2055846005678177, 0.12226838618516922, 0.30330875515937805 ], [ 0, 0.75, 0.375 ], [ 0.12226838618516922, 0.7944154143333435, 0.696691274...
{ "a": 10.493027687072754, "b": 10.493027687072754, "c": 6.796819686889648, "alpha": 90, "beta": 90, "gamma": 90 }
141
CeZn11
hard_negative
false
null
0
0
-0.197829
true
[ "metallic" ]
null
mp-642659
[ "H", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 1, 1, 1, 1, 1, 1, 1, 1 ]
24
2
[ [ 0.2519735097885132, 0, 0.6064782738685608 ], [ 0, 0.7519735097885132, 0.8564782738685608 ], [ 0.5, 0.7480264902114868, 0.3564783036708832 ], [ 0.24802649021148682, 0.5, 0.10647829622030258 ], [ 0.24802649021148682, 0, 0.14352171123027802 ...
{ "a": 5.85102653503418, "b": 5.85102653503418, "c": 6.672422409057617, "alpha": 90, "beta": 90, "gamma": 90 }
141
V2H
hard_negative
false
null
0
0
-0.170648
true
[ "metallic" ]
null
mp-672388
[ "Pb", "Th" ]
[ 90, 90, 90, 90, 82, 82, 82, 82 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.710278034210205, "b": 4.710278034210205, "c": 11.159531593322754, "alpha": 90, "beta": 90, "gamma": 90 }
141
ThPb
hard_negative
false
null
0
0.091052
-0.376997
true
[ "metallic" ]
null
mp-684638
[ "Al", "S" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, ...
80
2
[ [ 0, 0, 0.6703300476074219 ], [ 0.5, 0.5, 0.8296699523925781 ], [ 0, 0.229141965508461, 0.7932513952255249 ], [ 0, 0.5, 0.9203300476074219 ], [ 0.229141965508461, 0.5, 0.043251391500234604 ], [ 0.5, 0.7708580493927002, 0.956...
{ "a": 7.044086456298828, "b": 7.044086456298828, "c": 29.91506576538086, "alpha": 90, "beta": 90, "gamma": 90 }
141
Al2S3
general_inorganic
false
null
2.0693
0.00295
-1.234007
false
[ "sulfide" ]
null
mp-684732
[ "S", "Co" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, ...
80
2
[ [ 0.5, 0.5, 0.16778400540351868 ], [ 0, 0, 0.3322159945964813 ], [ 0.5, 0.7477800250053406, 0.2924860119819641 ], [ 0.5, 0, 0.4177840054035187 ], [ 0.2477799952030182, 0.5, 0.042486000806093216 ], [ 0, 0.2522200047969818, 0....
{ "a": 6.578105926513672, "b": 6.578105926513672, "c": 27.863340377807617, "alpha": 90, "beta": 90, "gamma": 90 }
141
Co2S3
hard_negative
false
null
0
0.025581
-0.469396
true
[ "sulfide", "metallic" ]
null
mp-685120
[ "Al", "Se" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, ...
80
2
[ [ 0.5, 0.5, 0.17123599350452423 ], [ 0, 0, 0.3287639915943146 ], [ 0.5, 0, 0.4212360084056854 ], [ 0.5, 0.7271944880485535, 0.2936905026435852 ], [ 0.22719450294971466, 0.5, 0.04369049891829491 ], [ 0.5, 0, 0.078763999044895...
{ "a": 7.523285865783691, "b": 7.523285865783691, "c": 31.892105102539062, "alpha": 90, "beta": 90, "gamma": 90 }
141
Al2Se3
general_inorganic
false
null
1.1246
0.027969
-0.980855
false
null
null
mp-697085
[ "H", "O" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.6686712503433228, 0.5, 0.17951588332653046 ], [ 0.5, 0.16867126524448395, 0.42951586842536926 ], [ 0.5, 0.8313287496566772, 0.42951586842536926 ], [ 0.33132871985435486, 0.5, 0.17951588332653046 ], [ 0.8313287496566772, 0.5, 0.570484101...
{ "a": 4.649406433105469, "b": 4.649406433105469, "c": 6.75058650970459, "alpha": 90, "beta": 90, "gamma": 90 }
141
H2O
general_inorganic
false
null
5.2923
0.020459
-1.259544
false
[ "oxide" ]
null
mp-698212
[ "Zn", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, ...
100
2
[ [ 0.5, 0.5, 0.12114199995994568 ], [ 0.5, 0, 0.3711419999599457 ], [ 0.5, 0, 0.12885800004005432 ], [ 0, 0, 0.3788580000400543 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0 ], [ 0, 0, 0.6211420297622681 ], [ 0, ...
{ "a": 8.8956298828125, "b": 8.8956298828125, "c": 21.212234497070312, "alpha": 90, "beta": 90, "gamma": 90 }
141
Ce3Zn22
hard_negative
false
null
0
0
-0.250417
true
[ "metallic" ]
null
mp-714904
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0.25, 0.625 ], [ 0.5, 0.25, 0.125 ], [ 0.25, 0.5, 0.875 ], [ 0.25, 0, 0.375 ], [ 0.5, 0.75, 0.125 ], [ 0, 0.75, 0.625 ], [ 0.75, 0, 0.375 ], [ 0.75, 0.5, 0.875 ], [ 0.723680973052...
{ "a": 6.039249897003174, "b": 6.039249897003174, "c": 8.073898315429688, "alpha": 90, "beta": 90, "gamma": 90 }
141
FeO2
hard_negative
false
null
0
0.279626
-1.14295
true
[ "oxide", "metallic" ]
null
mp-714960
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.5, 0.25, 0.625 ], [ 0.25, 0.5, 0.375 ], [ 0.25, 0, 0.875 ], [ 0.5, 0.75, 0.625 ], [ 0, 0.75, 0.125 ], [ 0.75, 0, 0.875 ], [ 0.75, 0.5, 0.375 ], [ 0, 0.25, 0.125 ], [ 0, 0.77890...
{ "a": 6.009916305541992, "b": 6.009916305541992, "c": 8.154841423034668, "alpha": 90, "beta": 90, "gamma": 90 }
141
VO2
hard_negative
false
null
0
0.203578
-2.31889
true
[ "oxide", "metallic" ]
null
mp-714969
[ "O", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0, 0.75, 0.125 ], [ 0.75, 0.5, 0.375 ], [ 0.25, 0.5, 0.375 ], [ 0, 0.25, 0.125 ], [ 0.5, 0.25, 0.625 ], [ 0.25, 0, 0.875 ], [ 0.75, 0, 0.875 ], [ 0.5, 0.75, 0.625 ], [ 0, 0.71416...
{ "a": 6.2361578941345215, "b": 6.2361578941345215, "c": 9.431879997253418, "alpha": 90, "beta": 90, "gamma": 90 }
141
MoO2
hard_negative
false
null
0
0.228986
-1.792569
true
[ "oxide", "metallic" ]
null
mp-723629
[ "Na", "I" ]
[ 11, 11, 11, 11, 53, 53, 53, 53 ]
8
2
[ [ 0, 0.5, 0.75 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 4.429027080535889, "b": 4.429027080535889, "c": 16.7275447845459, "alpha": 90, "beta": 90, "gamma": 90 }
141
NaI
general_inorganic
false
null
3.0807
0.146991
-1.303051
false
[ "halide" ]
null
mp-7284
[ "Si", "U" ]
[ 92, 92, 92, 92, 14, 14, 14, 14, 14, 14, 14, 14 ]
12
2
[ [ 0, 0.5, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.1684444099664688 ], [ 0.5, 0.5, 0.08155559003353119 ], [ 0.5, 0, 0.33155557513237 ], [ 0, 0, 0.41844442486763 ...
{ "a": 3.860185146331787, "b": 3.860185146331787, "c": 14.062438011169434, "alpha": 90, "beta": 90, "gamma": 90 }
141
USi2
hard_negative
false
null
0
0.112408
-0.275697
true
[ "metallic" ]
null
mp-754403
[ "O", "Zr" ]
[ 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0, 0, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.7983924746513367 ], [ 0.5, 0.5, 0.7016075253486633 ], [ 0.5, 0, 0.9516075253486633 ], [ 0.5, 0, 0.5483924746513367...
{ "a": 4.015204429626465, "b": 4.015204429626465, "c": 10.691773414611816, "alpha": 90, "beta": 90, "gamma": 90 }
141
ZrO2
general_inorganic
false
null
3.4482
0.048186
-3.765432
false
[ "oxide" ]
null
mp-755071
[ "O", "Sn" ]
[ 50, 50, 50, 50, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.2965225875377655 ], [ 0, 0.5, 0.4534774124622345 ], [ 0.5, 0.5, 0.7034773826599121 ], [ 0.5, 0, 0.546522617340...
{ "a": 4.0001373291015625, "b": 4.0001373291015625, "c": 10.247357368469238, "alpha": 90, "beta": 90, "gamma": 90 }
141
SnO2
general_inorganic
false
null
1.3076
0.087447
-2.020035
false
[ "oxide" ]
null
mp-755690
[ "O", "Nb" ]
[ 41, 41, 41, 41, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.49475327134132385 ], [ 0.5, 0.5, 0.25524672865867615 ], [ 0, 0.5, 0.005246739834547043 ], [ 0, 0, 0.244753256440...
{ "a": 4.052281856536865, "b": 4.052281856536865, "c": 8.856451988220215, "alpha": 90, "beta": 90, "gamma": 90 }
141
NbO2
hard_negative
false
null
0
0.080004
-2.817625
true
[ "oxide", "metallic" ]
null
mp-7790
[ "N", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 7, 7, 7, 7 ]
12
2
[ [ 0.5, 0, 0.9818264842033386 ], [ 0.5, 0.5, 0.7318264842033386 ], [ 0, 0.5, 0.018173495307564735 ], [ 0, 0, 0.7681735157966614 ], [ 0, 0.5, 0.481826514005661 ], [ 0, 0, 0.23182649910449982 ], [ 0.5, 0, 0.5181...
{ "a": 4.137425422668457, "b": 4.137425422668457, "c": 8.85459041595459, "alpha": 90, "beta": 90, "gamma": 90 }
141
Ti2N
hard_negative
false
null
0
0.020863
-1.433422
true
[ "metallic" ]
null
mp-7832
[ "B", "W" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 74, 74, 74, 74, 74, 74, 74, 74 ]
16
2
[ [ 0, 0.5, 0.9063052535057068 ], [ 0.5, 0.5, 0.1563052386045456 ], [ 0, 0, 0.3436947464942932 ], [ 0.5, 0, 0.09369475394487381 ], [ 0.5, 0, 0.4063052535057068 ], [ 0, 0, 0.6563052535057068 ], [ 0.5, 0.5, 0.843...
{ "a": 3.131117343902588, "b": 3.131117343902588, "c": 16.921335220336914, "alpha": 90, "beta": 90, "gamma": 90 }
141
BW
hard_negative
false
null
0
0
-0.35971
true
[ "metallic" ]
null
mp-8490
[ "Li", "Ge" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
24
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.0873454213142395 ], [ 0.5, 0.5, 0.3373454213142395 ], [ 0, 0, 0.1626545786857605 ], [ 0.5, 0, 0.9126545786857605 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.75...
{ "a": 4.031384468078613, "b": 4.031384468078613, "c": 23.013795852661133, "alpha": 90, "beta": 90, "gamma": 90 }
141
LiGe
hard_negative
true
12
0
0.033398
-0.247402
true
[ "li", "metallic" ]
null
mp-862
[ "Si", "Ca" ]
[ 20, 20, 20, 20, 14, 14, 14, 14, 14, 14, 14, 14 ]
12
2
[ [ 0, 0.5, 0.25 ], [ 0, 0, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.3345372974872589 ], [ 0.5, 0.5, 0.08453729748725891 ], [ 0.5, 0, 0.1654627025127411 ], [ 0.5, 0.5, 0.91546273231...
{ "a": 4.256704330444336, "b": 4.256704330444336, "c": 13.523048400878906, "alpha": 90, "beta": 90, "gamma": 90 }
141
CaSi2
hard_negative
false
null
0
0.028904
-0.397967
true
[ "metallic" ]
null
mp-884
[ "Si", "Nd" ]
[ 60, 60, 60, 60, 14, 14, 14, 14, 14, 14, 14, 14 ]
12
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.3365478515625 ], [ 0, 0, 0.0865478664636612 ], [ 0, 0.5, 0.1634521335363388 ], [ 0, 0, 0.9134521484375 ], [ ...
{ "a": 4.322151184082031, "b": 4.322151184082031, "c": 13.398418426513672, "alpha": 90, "beta": 90, "gamma": 90 }
141
NdSi2
hard_negative
false
null
0
0
-0.637268
true
[ "metallic" ]
null
mp-936219
[ "O", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 8, 8, 8, 8 ]
12
2
[ [ 0, 0, 0.8010666370391846 ], [ 0, 0, 0.19893334805965424 ], [ 0.5, 0, 0.9489333629608154 ], [ 0, 0.5, 0.05106665566563606 ], [ 0.5, 0.5, 0.30106666684150696 ], [ 0.5, 0.5, 0.6989333629608154 ], [ 0, 0.5, 0.4...
{ "a": 5.156864166259766, "b": 5.156864166259766, "c": 13.224691390991211, "alpha": 90, "beta": 90, "gamma": 90 }
141
K2O
general_inorganic
false
null
0.111
0.039456
-1.194422
false
[ "oxide" ]
null
mp-9830
[ "P", "Nb" ]
[ 41, 41, 41, 41, 15, 15, 15, 15 ]
8
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.75 ] ]
{ "a": 3.517443895339966, "b": 3.517443895339966, "c": 10.477275848388672, "alpha": 90, "beta": 90, "gamma": 90 }
141
NbP
hard_negative
false
null
0
0.602063
-0.3866
true
[ "metallic" ]
null
mp-1080859
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, ...
96
2
[ [ 0.9007505774497986, 0.37213441729545593, 0.8162941932678223 ], [ 0.5992494225502014, 0.8721344470977783, 0.8162941932678223 ], [ 0.12786556780338287, 0.09924942255020142, 0.06629421561956406 ], [ 0.37213441729545593, 0.5992494225502014, 0.066294215619564...
{ "a": 14.137534141540527, "b": 14.137534141540527, "c": 23.291545867919922, "alpha": 90, "beta": 90, "gamma": 90 }
142
CeSe2
general_inorganic
false
null
0.7833
0.529737
-1.409391
false
null
null
mp-11051
[ "Na", "Sn" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, ...
64
2
[ [ 0.876061201095581, 0.75, 0.375 ], [ 0.75, 0.876061201095581, 0.125 ], [ 0.25, 0.12393877655267715, 0.125 ], [ 0.12393877655267715, 0.25, 0.375 ], [ 0.623938798904419, 0.25, 0.375 ], [ 0.25, 0.623938798904419, 0.125 ], ...
{ "a": 10.427251815795898, "b": 10.427251815795898, "c": 17.405563354492188, "alpha": 90, "beta": 90, "gamma": 90 }
142
NaSn
general_inorganic
false
null
0.3429
0
-0.265618
false
null
null
mp-11054
[ "Rb", "Sn" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, ...
64
2
[ [ 0.8615631461143494, 0.75, 0.375 ], [ 0.75, 0.8615631461143494, 0.125 ], [ 0.25, 0.13843688368797302, 0.125 ], [ 0.13843688368797302, 0.25, 0.375 ], [ 0.6384368538856506, 0.25, 0.375 ], [ 0.25, 0.6384368538856506, 0.125 ]...
{ "a": 11.836755752563477, "b": 11.836755752563477, "c": 19.363460540771484, "alpha": 90, "beta": 90, "gamma": 90 }
142
RbSn
general_inorganic
false
null
0.8779
0
-0.27865
false
null
null
mp-11055
[ "Sn", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, ...
64
2
[ [ 0.8796867728233337, 0.37968677282333374, 0.5 ], [ 0.12031321972608566, 0.8796867728233337, 0.25 ], [ 0.8796867728233337, 0.12031321972608566, 0.25 ], [ 0.12031321972608566, 0.6203132271766663, 0.5 ], [ 0.6203132271766663, 0.6203132271766663, ...
{ "a": 12.279678344726562, "b": 12.279678344726562, "c": 20.07155418395996, "alpha": 90, "beta": 90, "gamma": 90 }
142
CsSn
general_inorganic
false
null
0.8723
0.001261
-0.406183
false
null
null
mp-1188303
[ "Rh", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 45, 45, 45, 45, 45, 45, 45, 45 ]
40
2
[ [ 0.3230924904346466, 0.8243554830551147, 0.31336450576782227 ], [ 0.1769074946641922, 0.32435551285743713, 0.31336450576782227 ], [ 0.8243554830551147, 0.823092520236969, 0.06336449831724167 ], [ 0.6756445169448853, 0.3230924904346466, 0.06336449831724167...
{ "a": 6.402818202972412, "b": 6.402818202972412, "c": 23.41693115234375, "alpha": 90, "beta": 90, "gamma": 90 }
142
Sn4Rh
hard_negative
false
null
0
0
-0.270286
true
[ "metallic" ]
null
mp-1195785
[ "Na", "P" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, ...
128
2
[ [ 0.11584708839654922, 0.884152889251709, 0.25 ], [ 0.884152889251709, 0.884152889251709, 0.75 ], [ 0.615847110748291, 0.884152889251709, 0.5 ], [ 0.884152889251709, 0.38415291905403137, 0.5 ], [ 0.884152889251709, 0.11584708839654922, 0.25...
{ "a": 14.322108268737793, "b": 14.322108268737793, "c": 14.848921775817871, "alpha": 90, "beta": 90, "gamma": 90 }
142
NaP7
general_inorganic
false
null
1.7429
0
-0.190906
false
null
null
mp-1199056
[ "Ge", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, ...
64
2
[ [ 0.75, 0.14256924390792847, 0.125 ], [ 0.75, 0.6425692439079285, 0.125 ], [ 0.14256924390792847, 0.25, 0.875 ], [ 0.35743075609207153, 0.75, 0.875 ], [ 0.25, 0.35743075609207153, 0.125 ], [ 0.25, 0.8574307560920715, 0.125 ...
{ "a": 11.110219955444336, "b": 11.110219955444336, "c": 18.055259704589844, "alpha": 90, "beta": 90, "gamma": 90 }
142
RbGe
general_inorganic
false
null
1.2867
0.013163
-0.178555
false
null
null
mp-1199496
[ "As", "Cd" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, ...
160
2
[ [ 0.15337349474430084, 0.12446550279855728, 0.3081125020980835 ], [ 0.34662649035453796, 0.6244655251502991, 0.3081125020980835 ], [ 0.12446550279855728, 0.6533734798431396, 0.0581124983727932 ], [ 0.3755345046520233, 0.15337349474430084, 0.058112498372793...
{ "a": 12.842514038085938, "b": 12.842514038085938, "c": 26.120853424072266, "alpha": 90, "beta": 90, "gamma": 90 }
142
Cd3As2
hard_negative
false
null
0
0.058049
-0.007791
true
[ "metallic" ]
null
mp-1200287
[ "Si", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
64
2
[ [ 0.75, 0.14317484200000763, 0.625 ], [ 0.75, 0.6431748270988464, 0.625 ], [ 0.14317484200000763, 0.25, 0.375 ], [ 0.35682517290115356, 0.75, 0.375 ], [ 0.25, 0.35682517290115356, 0.625 ], [ 0.25, 0.8568251729011536, 0.625 ...
{ "a": 10.97482967376709, "b": 10.97482967376709, "c": 17.86334228515625, "alpha": 90, "beta": 90, "gamma": 90 }
142
RbSi
general_inorganic
false
null
1.159
0.013411
0.007798
false
null
null
mp-1201508
[ "Si", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
64
2
[ [ 0.75, 0.14297331869602203, 0.625 ], [ 0.75, 0.6429733037948608, 0.625 ], [ 0.14297331869602203, 0.25, 0.375 ], [ 0.3570266664028168, 0.75, 0.375 ], [ 0.25, 0.3570266664028168, 0.625 ], [ 0.25, 0.8570266962051392, 0.625 ]...
{ "a": 10.586771965026855, "b": 10.586771965026855, "c": 17.21787452697754, "alpha": 90, "beta": 90, "gamma": 90 }
142
KSi
general_inorganic
false
null
1.5811
0.014797
-0.122511
false
null
null
mp-1201758
[ "K", "Ge" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, ...
64
2
[ [ 0.75, 0.1411573737859726, 0.125 ], [ 0.75, 0.6411573886871338, 0.125 ], [ 0.1411573737859726, 0.25, 0.875 ], [ 0.3588426113128662, 0.75, 0.875 ], [ 0.25, 0.3588426113128662, 0.125 ], [ 0.25, 0.8588426113128662, 0.125 ], ...
{ "a": 10.702390670776367, "b": 10.702390670776367, "c": 17.39476776123047, "alpha": 90, "beta": 90, "gamma": 90 }
142
KGe
general_inorganic
false
null
1.0097
0.009402
-0.192743
false
null
null
mp-1212538
[ "Na", "Sn" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, ...
96
2
[ [ 0.18889257311820984, 0.013467440381646156, 0.25559890270233154 ], [ 0.8111074566841125, 0.9865325689315796, 0.25559890270233154 ], [ 0.4865325689315796, 0.18889257311820984, 0.00559891015291214 ], [ 0.8111074566841125, 0.5134674310684204, 0.4944010972976...
{ "a": 12.661328315734863, "b": 12.661328315734863, "c": 18.828859329223633, "alpha": 90, "beta": 90, "gamma": 90 }
142
Na2Sn
hard_negative
false
null
0.0578
0.115477
-0.133948
false
null
null
mp-1214946
[ "O", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0, 0, 0 ], [ 0, 0.5, 0.25 ], [ 0, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0.75 ], [ 0.0922045037150383, 0.0922045037150383, ...
{ "a": 5.345647811889648, "b": 5.345647811889648, "c": 12.056825637817383, "alpha": 90, "beta": 90, "gamma": 90 }
142
AgO2
hard_negative
false
null
0
0.305964
-0.006272
true
[ "oxide", "metallic" ]
null
mp-1267
[ "C", "Na" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
2
[ [ 0.6888189911842346, 0.75, 0.375 ], [ 0.75, 0.6888189911842346, 0.125 ], [ 0.25, 0.3111810088157654, 0.125 ], [ 0.3111810088157654, 0.25, 0.375 ], [ 0.8111810088157654, 0.25, 0.375 ], [ 0.25, 0.8111810088157654, 0.125 ], ...
{ "a": 6.786975860595703, "b": 6.786975860595703, "c": 12.629440307617188, "alpha": 90, "beta": 90, "gamma": 90 }
142
NaC
general_inorganic
false
null
3.1659
0.231464
0.231464
false
null
null
mp-1573
[ "Pd", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
48
2
[ [ 0.8414902687072754, 0.6585097312927246, 0 ], [ 0.341490238904953, 0.341490238904953, 0.25 ], [ 0.6585097312927246, 0.6585097312927246, 0.25 ], [ 0.158509761095047, 0.341490238904953, 0 ], [ 0.158509761095047, 0.8414902687072754, 0.25 ],...
{ "a": 6.541370868682861, "b": 6.541370868682861, "c": 24.606481552124023, "alpha": 90, "beta": 90, "gamma": 90 }
142
Sn2Pd
hard_negative
false
null
0
0.007037
-0.327521
true
[ "metallic" ]
null
mp-21525
[ "Rb", "Pb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, ...
64
2
[ [ 0.3638327121734619, 0.25, 0.375 ], [ 0.75, 0.8638327121734619, 0.625 ], [ 0.25, 0.13616730272769928, 0.625 ], [ 0.6361672878265381, 0.75, 0.375 ], [ 0.13616730272769928, 0.75, 0.375 ], [ 0.25, 0.6361672878265381, 0.625 ]...
{ "a": 12.017643928527832, "b": 12.017643928527832, "c": 19.63479995727539, "alpha": 90, "beta": 90, "gamma": 90 }
142
RbPb
general_inorganic
false
null
0.5688
0
-0.217142
false
null
null
mp-21526
[ "K", "Pb" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, ...
64
2
[ [ 0.36874300241470337, 0.75, 0.375 ], [ 0.75, 0.36874300241470337, 0.125 ], [ 0.25, 0.6312569975852966, 0.125 ], [ 0.6312569975852966, 0.25, 0.375 ], [ 0.13125698268413544, 0.25, 0.375 ], [ 0.25, 0.13125698268413544, 0.125 ...
{ "a": 11.609329223632812, "b": 11.609329223632812, "c": 19.013126373291016, "alpha": 90, "beta": 90, "gamma": 90 }
142
KPb
general_inorganic
false
null
0.5708
0
-0.362189
false
null
null
mp-243
[ "C", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
2
[ [ 0.6917589902877808, 0.75, 0.375 ], [ 0.75, 0.6917589902877808, 0.125 ], [ 0.25, 0.30824100971221924, 0.125 ], [ 0.30824100971221924, 0.25, 0.375 ], [ 0.8082410097122192, 0.25, 0.375 ], [ 0.25, 0.8082410097122192, 0.125 ]...
{ "a": 7.665547847747803, "b": 7.665547847747803, "c": 14.660120010375977, "alpha": 90, "beta": 90, "gamma": 90 }
142
KC
general_inorganic
false
null
3.2749
0.266063
0.240058
false
null
null
mp-27161
[ "Zn", "I" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, ...
96
2
[ [ 0.3752067983150482, 0.597834587097168, 0.5641211867332458 ], [ 0.09783459454774857, 0.8752068281173706, 0.43587878346443176 ], [ 0.902165412902832, 0.12479319423437119, 0.43587878346443176 ], [ 0.3752067983150482, 0.902165412902832, 0.18587878346443176 ...
{ "a": 12.983235359191895, "b": 12.983235359191895, "c": 22.983638763427734, "alpha": 90, "beta": 90, "gamma": 90 }
142
ZnI2
general_inorganic
false
null
2.9118
0
-0.872177
false
[ "halide" ]
null
mp-27687
[ "Li", "P" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15...
128
2
[ [ 0.3683639466762543, 0.3683639466762543, 0.75 ], [ 0.13163605332374573, 0.3683639466762543, 0.5 ], [ 0.8683639764785767, 0.6316360235214233, 0.5 ], [ 0.13163605332374573, 0.13163605332374573, 0.25 ], [ 0.13163605332374573, 0.6316360235214233, ...
{ "a": 13.557751655578613, "b": 13.557751655578613, "c": 14.769030570983887, "alpha": 90, "beta": 90, "gamma": 90 }
142
LiP7
electrolyte_relevant
true
16
1.6882
0
-0.190701
false
[ "li", "electrolyte_candidate" ]
null
mp-29629
[ "Be", "P" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4...
160
2
[ [ 0.6314650177955627, 0.6416230201721191, 0.1867630034685135 ], [ 0.35837700963020325, 0.13146500289440155, 0.4367629885673523 ], [ 0.6416230201721191, 0.8685349822044373, 0.4367629885673523 ], [ 0.13146500289440155, 0.35837700963020325, 0.0632369965314865...
{ "a": 10.23585033416748, "b": 10.23585033416748, "c": 20.37496566772461, "alpha": 90, "beta": 90, "gamma": 90 }
142
Be3P2
general_inorganic
false
null
0.1453
0.083509
-0.147853
false
null
null
mp-30140
[ "Be", "I" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, ...
96
2
[ [ 0.4135124385356903, 0.12407701462507248, 0.3135502338409424 ], [ 0.8759229779243469, 0.9135124087333679, 0.5635502338409424 ], [ 0.12407701462507248, 0.08648756146430969, 0.5635502338409424 ], [ 0.4135124385356903, 0.3759229779243469, 0.4364497661590576 ...
{ "a": 12.684337615966797, "b": 12.684337615966797, "c": 21.22224998474121, "alpha": 90, "beta": 90, "gamma": 90 }
142
BeI2
general_inorganic
false
null
4.1443
0
-0.83635
false
[ "halide" ]
null
mp-30792
[ "Na", "Pb" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, ...
64
2
[ [ 0.25, 0.11756043136119843, 0.125 ], [ 0.8824395537376404, 0.75, 0.375 ], [ 0.11756043136119843, 0.25, 0.375 ], [ 0.75, 0.8824395537376404, 0.125 ], [ 0.75, 0.38243958353996277, 0.125 ], [ 0.6175604462623596, 0.25, 0.375 ...
{ "a": 10.573144912719727, "b": 10.573144912719727, "c": 17.829296112060547, "alpha": 90, "beta": 90, "gamma": 90 }
142
NaPb
general_inorganic
false
null
0.1566
0
-0.269951
false
null
null
mp-31277
[ "Sn", "Ir" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 77, 77, 77, 77, 77, 77, 77, 77 ]
40
2
[ [ 0.17589057981967926, 0.6780383586883545, 0.31404244899749756 ], [ 0.6780383586883545, 0.17589057981967926, 0.18595755100250244 ], [ 0.3219616413116455, 0.8241094350814819, 0.18595755100250244 ], [ 0.6758905649185181, 0.3219616413116455, 0.935957551002502...
{ "a": 6.305650234222412, "b": 6.305650234222412, "c": 23.356246948242188, "alpha": 90, "beta": 90, "gamma": 90 }
142
Sn4Ir
hard_negative
false
null
0
0.027021
-0.15946
true
[ "metallic" ]
null
mp-542374
[ "K", "Sn" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, ...
64
2
[ [ 0.25, 0.6370747089385986, 0.625 ], [ 0.8629252910614014, 0.25, 0.375 ], [ 0.13707467913627625, 0.75, 0.375 ], [ 0.75, 0.36292532086372375, 0.625 ], [ 0.75, 0.8629252910614014, 0.625 ], [ 0.6370747089385986, 0.75, 0.375 ]...
{ "a": 11.445867538452148, "b": 11.445867538452148, "c": 18.760025024414062, "alpha": 90, "beta": 90, "gamma": 90 }
142
KSn
general_inorganic
false
null
0.7321
0
-0.280998
false
null
null
mp-555165
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
[ [ 0.5500952005386353, 0.2209024280309677, 0.2811771333217621 ], [ 0.7209024429321289, 0.9499047994613647, 0.21882285177707672 ], [ 0.9499047994613647, 0.7790975570678711, 0.4688228666782379 ], [ 0.7790975570678711, 0.44990479946136475, 0.21882285177707672 ...
{ "a": 8.919256210327148, "b": 8.919256210327148, "c": 15.954297065734863, "alpha": 90, "beta": 90, "gamma": 90 }
142
SiO2
general_inorganic
false
null
5.7614
0.022974
-3.249857
false
[ "oxide", "silicate" ]
null
mp-570974
[ "Be", "Cl" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, ...
96
2
[ [ 0.5793012976646423, 0.374824583530426, 0.4357464909553528 ], [ 0.42069870233535767, 0.625175416469574, 0.4357464909553528 ], [ 0.374824583530426, 0.42069870233535767, 0.5642535090446472 ], [ 0.12517541646957397, 0.5793012976646423, 0.18574650585651398 ...
{ "a": 10.995868682861328, "b": 10.995868682861328, "c": 17.940753936767578, "alpha": 90, "beta": 90, "gamma": 90 }
142
BeCl2
general_inorganic
false
null
6.5139
0
-1.846175
false
[ "halide" ]
null
mp-571406
[ "Ga", "Pt" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, ...
96
2
[ [ 0.041545089334249496, 0.22778743505477905, 0.9370949268341064 ], [ 0.4584549069404602, 0.22778743505477905, 0.31290504336357117 ], [ 0.27144813537597656, 0.4579952359199524, 0.9367678761482239 ], [ 0.22778743505477905, 0.4584549069404602, 0.1870949417352...
{ "a": 8.475505828857422, "b": 8.475505828857422, "c": 21.65185546875, "alpha": 90, "beta": 90, "gamma": 90 }
142
Ga2Pt
hard_negative
false
null
0
0.009186
-0.571864
true
[ "metallic" ]
null
mp-583213
[ "I", "Hg" ]
[ 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, ...
96
2
[ [ 0.12693502008914948, 0.8811858296394348, 0.062168948352336884 ], [ 0.8811858296394348, 0.6269350051879883, 0.8121689558029175 ], [ 0.1188141480088234, 0.12693502008914948, 0.9378310441970825 ], [ 0.6188141703605652, 0.3730649948120117, 0.9378310441970825...
{ "a": 12.798173904418945, "b": 12.798173904418945, "c": 25.51265525817871, "alpha": 90, "beta": 90, "gamma": 90 }
142
HgI2
general_inorganic
false
null
1.5513
0.000027
-0.56459
false
[ "halide" ]
null
mp-622213
[ "S", "Ge" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, ...
96
2
[ [ 0.12520550191402435, 0.5923334956169128, 0.18607549369335175 ], [ 0.6252055168151855, 0.40766650438308716, 0.06392449885606766 ], [ 0.9076665043830872, 0.8747944831848145, 0.43607550859451294 ], [ 0.9076665043830872, 0.6252055168151855, 0.313924491405487...
{ "a": 11.275418281555176, "b": 11.275418281555176, "c": 19.19716453552246, "alpha": 90, "beta": 90, "gamma": 90 }
142
GeS2
general_inorganic
false
null
2.1393
0.015484
-0.647878
false
[ "sulfide" ]
null
mp-647579
[ "Zn", "Br" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, ...
96
2
[ [ 0.874620258808136, 0.8991262912750244, 0.5633289217948914 ], [ 0.10087371617555618, 0.625379741191864, 0.31332895159721375 ], [ 0.3746202886104584, 0.6008737087249756, 0.5633289217948914 ], [ 0.3991262912750244, 0.12537971138954163, 0.31332895159721375 ...
{ "a": 11.902054786682129, "b": 11.902054786682129, "c": 21.33742332458496, "alpha": 90, "beta": 90, "gamma": 90 }
142
ZnBr2
general_inorganic
false
null
3.2214
0
-1.267659
false
[ "halide" ]
null
mp-669566
[ "Zn", "Au" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, ...
64
2
[ [ 0, 0.5, 0.9319406151771545 ], [ 0.5, 0, 0.06805936247110367 ], [ 0, 0.5, 0.06805936247110367 ], [ 0, 0, 0.31805935502052307 ], [ 0.5, 0, 0.9319406151771545 ], [ 0.5, 0.5, 0.18194064497947693 ], [ 0.5, 0.5, ...
{ "a": 5.638086795806885, "b": 5.638086795806885, "c": 33.513431549072266, "alpha": 90, "beta": 90, "gamma": 90 }
142
ZnAu3
hard_negative
false
null
0
0
-0.158002
true
[ "metallic" ]
null
mp-697135
[ "H", "S" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
[ [ 0.7823355197906494, 0.07731450349092484, 0.048877499997615814 ], [ 0.21766449511051178, 0.07731450349092484, 0.548877477645874 ], [ 0.282335489988327, 0.07731450349092484, 0.701122522354126 ], [ 0.7176644802093506, 0.07731450349092484, 0.2011224925518036...
{ "a": 9.011896133422852, "b": 9.011896133422852, "c": 12.246602058410645, "alpha": 90, "beta": 90, "gamma": 90 }
142
H2S
general_inorganic
false
null
3.5201
0.045978
-0.124777
false
[ "sulfide" ]
null
mp-866482
[ "Si", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
64
2
[ [ 0.75, 0.14098511636257172, 0.625 ], [ 0.75, 0.3590148985385895, 0.125 ], [ 0.3590148985385895, 0.75, 0.375 ], [ 0.6409851312637329, 0.25, 0.375 ], [ 0.8590148687362671, 0.75, 0.375 ], [ 0.14098511636257172, 0.25, 0.375 ]...
{ "a": 11.420425415039062, "b": 11.420425415039062, "c": 18.60089683532715, "alpha": 90, "beta": 90, "gamma": 90 }
142
CsSi
general_inorganic
false
null
1.2112
0.013201
-0.138511
false
null
null
mp-866501
[ "Ge", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, ...
64
2
[ [ 0.6417571306228638, 0.25, 0.375 ], [ 0.35824286937713623, 0.75, 0.375 ], [ 0.25, 0.8582428693771362, 0.625 ], [ 0.25, 0.6417571306228638, 0.125 ], [ 0.8582428693771362, 0.75, 0.375 ], [ 0.14175713062286377, 0.25, 0.375 ]...
{ "a": 11.546357154846191, "b": 11.546357154846191, "c": 18.768964767456055, "alpha": 90, "beta": 90, "gamma": 90 }
142
CsGe
general_inorganic
false
null
0.9828
0.01976
-0.185675
false
null
null
mp-985707
[ "Co", "Sn" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, ...
64
2
[ [ 0, 0, 0.46015098690986633 ], [ 0, 0.5, 0.28984901309013367 ], [ 0, 0, 0.03984899818897247 ], [ 0.5, 0, 0.21015100181102753 ], [ 0.5, 0, 0.28984901309013367 ], [ 0.5, 0.5, 0.46015098690986633 ], [ 0, 0.5, 0....
{ "a": 6.301136016845703, "b": 6.301136016845703, "c": 34.096214294433594, "alpha": 90, "beta": 90, "gamma": 90 }
142
CoSn3
hard_negative
false
null
0
0
-0.049153
true
[ "metallic" ]
null
mp-1187792
[ "S", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 16, 16, 16 ]
9
2
[ [ 0.706234872341156, 0.6718490123748779, 0.07931514829397202 ], [ 0.9656140804290771, 0.293765127658844, 0.07931514829397202 ], [ 0.3379225432872772, 0.3747217059135437, 0.6109843850135803 ], [ 0.03679914399981499, 0.6620774269104004, 0.6109843850135803 ...
{ "a": 7.128511428833008, "b": 7.128511428833008, "c": 6.266931056976318, "alpha": 90, "beta": 90, "gamma": 120 }
143
Tl2S
general_inorganic
false
null
0.958
0.001531
-0.503586
false
[ "sulfide" ]
null
mp-1189328
[ "Ti", "Ni" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
18
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9737409949302673 ], [ 0.3333333432674408, 0.6666666865348816, 0.06881000101566315 ], [ 0, 0, 0.9673500061035156 ], [ 0.3362196683883667, 0.34816431999206543, 0.3602440059185028 ], [ 0.011944666504859924, ...
{ "a": 7.2505950927734375, "b": 7.2505950927734375, "c": 5.390459060668945, "alpha": 90, "beta": 90, "gamma": 120 }
143
TiNi
hard_negative
false
null
0
0.022365
-0.37349
true
[ "metallic" ]
null
mp-1228882
[ "As", "Rh" ]
[ 33, 33, 33, 33, 33, 33, 33, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
19
2
[ [ 0, 0, 0.587664008140564 ], [ 0.28651198744773865, 0.8416029810905457, 0.749875009059906 ], [ 0.15839700400829315, 0.444909006357193, 0.749875009059906 ], [ 0.5550910234451294, 0.713487982749939, 0.749875009059906 ], [ 0.7152079939842224, 0.16...
{ "a": 9.406991004943848, "b": 9.406991004943848, "c": 3.727078914642334, "alpha": 90, "beta": 90, "gamma": 120 }
143
As7Rh12
hard_negative
false
null
0
0.060303
-0.474032
true
[ "metallic" ]
null
mp-557546
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.9923179745674133, 0.6940690279006958, 0.7717540264129639 ], [ 0.3059310019016266, 0.2982490062713623, 0.7717540264129639 ], [ 0.7017509937286377, 0.007681999821215868, 0.7717540264129639 ], [ 0.35547301173210144, 0.04225200042128563, 0.2695240080356598...
{ "a": 5.435364723205566, "b": 5.435364723205566, "c": 15.040000915527344, "alpha": 90, "beta": 90, "gamma": 120 }
143
Fe2O3
hard_negative
false
null
0
0.527797
-1.179294
true
[ "oxide", "metallic" ]
null
mp-571558
[ "Br", "Hg" ]
[ 80, 80, 80, 35, 35, 35, 35, 35, 35 ]
9
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.5092480182647705 ], [ 0, 0, 0.4722070097923279 ], [ 0.6666666865348816, 0.3333333432674408, 0.4513939917087555 ], [ 0.011499333195388317, 0.3410816788673401, 0.24563999474048615 ], [ 0.9894923567771912, ...
{ "a": 7.183842182159424, "b": 7.183842182159424, "c": 6.826969146728516, "alpha": 90, "beta": 90, "gamma": 120 }
143
HgBr2
general_inorganic
false
null
1.6827
0.043486
-0.785284
false
[ "halide" ]
null
mp-773884
[ "O", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
98
2
[ [ 0.145223006606102, 0.9887359738349915, 0.31921398639678955 ], [ 0.36956900358200073, 0.933650016784668, 0.2230609953403473 ], [ 0.5121899843215942, 0.8298839926719666, 0.01691499911248684 ], [ 0.843513011932373, 0.8547769784927368, 0.31921398639678955 ...
{ "a": 14.725808143615723, "b": 14.725808143615723, "c": 9.00257396697998, "alpha": 90, "beta": 90, "gamma": 120 }
143
Bi19O30
hard_negative
false
null
0
0.049856
-1.567449
true
[ "oxide", "metallic" ]
null
mp-776922
[ "O", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 8, 8, 8 ]
9
2
[ [ 0.6603593230247498, 0.000682666664943099, 0.8552160263061523 ], [ 0.0014293333515524864, 0.325928658246994, 0.4566099941730499 ], [ 0.6740713119506836, 0.6755006909370422, 0.4566099941730499 ], [ 0.3403233289718628, 0.33964067697525024, 0.855216026306152...
{ "a": 7.392798900604248, "b": 7.392798900604248, "c": 6.612188816070557, "alpha": 90, "beta": 90, "gamma": 120 }
143
Rb2O
general_inorganic
false
null
0.1921
0.002575
-1.130593
false
[ "oxide" ]
null
mp-776952
[ "O", "Na" ]
[ 11, 11, 11, 11, 11, 11, 8, 8, 8 ]
9
2
[ [ 0.2652229964733124, 0.9220020174980164, 0.07842899858951569 ], [ 0.6750689744949341, 0.07294599711894989, 0.5736780166625977 ], [ 0.3978770077228546, 0.32493099570274353, 0.5736780166625977 ], [ 0.07799799740314484, 0.3432210087776184, 0.0784289985895156...
{ "a": 6.193782329559326, "b": 6.193782329559326, "c": 3.7087080478668213, "alpha": 90, "beta": 90, "gamma": 120 }
143
Na2O
general_inorganic
false
null
1.5089
0.079519
-1.34622
false
[ "oxide" ]
null
mp-849083
[ "S", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
20
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.7420560121536255 ], [ 0.3333333432674408, 0.6666666865348816, 0.011229000054299831 ], [ 0, 0, 0.9954469799995422 ], [ 0.6666666865348816, 0.3333333432674408, 0.2511439919471741 ], [ 0.6666666865348816, ...
{ "a": 5.953768730163574, "b": 5.953768730163574, "c": 10.942723274230957, "alpha": 90, "beta": 90, "gamma": 120 }
143
Cr2S3
hard_negative
false
null
0
0.027706
-0.965672
true
[ "sulfide", "metallic" ]
null
mp-998929
[ "O", "K" ]
[ 19, 19, 19, 19, 19, 19, 8, 8, 8 ]
9
2
[ [ 0.4078390598297119, 0.0003754666540771723, 0.07334303110837936 ], [ 0.26094427704811096, 0.2618262469768524, 0.5711991786956787 ], [ 0.0008819733047857881, 0.7390557527542114, 0.5711991786956787 ], [ 0.9996245503425598, 0.40746361017227173, 0.07334303110...
{ "a": 6.9578728675842285, "b": 6.9578728675842285, "c": 4.185845851898193, "alpha": 90, "beta": 90, "gamma": 120 }
143
K2O
general_inorganic
false
null
1.8534
0.059394
-1.174484
false
[ "oxide" ]
null
mp-21688
[ "S", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
45
2
[ [ 0.4793653190135956, 0.47245365381240845, 0.17967599630355835 ], [ 0.5275463461875916, 0.006911666598170996, 0.5130093097686768 ], [ 0.9930883049964905, 0.520634651184082, 0.8463426828384399 ], [ 0.43273234367370605, 0.9629566669464111, 0.1624089926481247...
{ "a": 6.644821643829346, "b": 6.644821643829346, "c": 15.774362564086914, "alpha": 90, "beta": 90, "gamma": 120 }
144
Fe7S8
hard_negative
false
null
0
0.165682
-0.609767
true
[ "sulfide", "metallic" ]
null
mp-571195
[ "Zn", "Te" ]
[ 30, 30, 30, 52, 52, 52 ]
6
2
[ [ 0.6605880260467529, 0.6393629908561707, 0.6931650042533875 ], [ 0.9787750244140625, 0.33941200375556946, 0.35983166098594666 ], [ 0.36063700914382935, 0.02122499980032444, 0.026498332619667053 ], [ 0.647042989730835, 0.6707329750061035, 0.443502008914947...
{ "a": 4.372633934020996, "b": 4.372633934020996, "c": 10.704961776733398, "alpha": 90, "beta": 90, "gamma": 120 }
144
ZnTe
general_inorganic
false
null
1.069
0.003689
-0.680474
false
null
null
mp-971683
[ "C", "N" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
21
2
[ [ 0.8367210030555725, 0.9718379974365234, 0.32183998823165894 ], [ 0.30802398920059204, 0.44439101219177246, 0.3329769968986511 ], [ 0.8377050161361694, 0.4463280141353607, 0.3450239896774292 ], [ 0.5536720156669617, 0.3913770020008087, 0.6783573627471924 ...
{ "a": 4.715893268585205, "b": 4.715893268585205, "c": 10.188959121704102, "alpha": 90, "beta": 90, "gamma": 120 }
144
C3N4
general_inorganic
false
null
2.2166
0.121676
0.121676
false
null
null
mp-1192099
[ "B", "O" ]
[ 5, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.543388307094574, 0.358063668012619, 0.38453298807144165 ], [ 0.6419363617897034, 0.18532466888427734, 0.051199667155742645 ], [ 0.8146753311157227, 0.45661166310310364, 0.7178663611412048 ], [ 0.210616335272789, 0.6937486529350281, 0.3726620078086853 ...
{ "a": 6.616462707519531, "b": 6.616462707519531, "c": 9.033870697021484, "alpha": 90, "beta": 90, "gamma": 120 }
145
BO3
hard_negative
false
null
0
0.835463
-0.913322
true
[ "oxide", "metallic" ]
null
mp-531687
[ "F", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, ...
69
2
[ [ 0.9986500144004822, 0.6550179719924927, 0.2502169907093048 ], [ 0.0023499999660998583, 0.6576870083808899, 0.5840950012207031 ], [ 0.9998030066490173, 0.6565729975700378, 0.9165980219841003 ], [ 0.3404789865016937, 0.9996899962425232, 0.08404199779033661...
{ "a": 7.082770347595215, "b": 7.082770347595215, "c": 21.81109619140625, "alpha": 90, "beta": 90, "gamma": 120 }
145
Nd6F17
general_inorganic
false
null
0.6975
0.101361
-4.286478
false
[ "halide" ]
null
mp-1194842
[ "P", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, ...
78
2
[ [ 0.3097786605358124, 0.8158313035964966, 0.247380331158638 ], [ 0.5060526728630066, 0.6902213096618652, 0.247380331158638 ], [ 0.18416866660118103, 0.4939473271369934, 0.247380331158638 ], [ 0.36916467547416687, 0.10417333245277405, 0.220293328166008 ],...
{ "a": 10.085095405578613, "b": 10.085095405578613, "c": 14.57660961151123, "alpha": 90, "beta": 90, "gamma": 120 }
146
Mo12P
hard_negative
false
null
0
0.507102
0.399843
true
[ "metallic" ]
null
mp-1198800
[ "Pd", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, ...
132
2
[ [ 0.35538166761398315, 0.01377333328127861, 0.006160333286970854 ], [ 0.9862266778945923, 0.34160834550857544, 0.006160333286970854 ], [ 0.6583916544914246, 0.6446183323860168, 0.006160333286970854 ], [ 0.989874005317688, 0.679252028465271, 0.1723210066556...
{ "a": 7.980086803436279, "b": 7.980086803436279, "c": 43.740638732910156, "alpha": 90, "beta": 90, "gamma": 120 }
146
Bi3Pd8
hard_negative
false
null
0
0.01465
-0.229938
true
[ "metallic" ]
null
mp-1219306
[ "C", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
24
2
[ [ 0, 0, 0.38534998893737793 ], [ 0.2560960054397583, 0.02513900026679039, 0.5881749987602234 ], [ 0.7690430283546448, 0.7439039945602417, 0.5881749987602234 ], [ 0.9748610258102417, 0.2309570014476776, 0.5881749987602234 ], [ 0, 0, 0.721632...
{ "a": 8.4002685546875, "b": 8.4002685546875, "c": 8.368755340576172, "alpha": 90, "beta": 90, "gamma": 120 }
146
Si5C3
general_inorganic
false
null
0.7307
0.87321
0.64375
false
null
null
mp-1228988
[ "Al", "Ag" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, ...
60
2
[ [ 0, 0, 0.6907919049263 ], [ 0.2131323665380478, 0.30146273970603943, 0.10438654571771622 ], [ 0.031870584934949875, 0.5783362984657288, 0.7710531949996948 ], [ 0.42166373133659363, 0.4535343050956726, 0.7710531949996948 ], [ 0.3333333432674408, ...
{ "a": 9.844685554504395, "b": 9.844685554504395, "c": 11.980757713317871, "alpha": 90, "beta": 90, "gamma": 120 }
146
AlAg3
hard_negative
false
null
0
0
-0.072475
true
[ "metallic" ]
null
mp-1247924
[ "Al", "Te" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
30
2
[ [ 0.9923166632652283, 0.334700345993042, 0.5116333365440369 ], [ 0, 0, 0.6294986605644226 ], [ 0.665299654006958, 0.6576163172721863, 0.5116333365440369 ], [ 0.34238365292549133, 0.007683333475142717, 0.5116333365440369 ], [ 0.6589833498001099, ...
{ "a": 7.323629856109619, "b": 7.323629856109619, "c": 21.600181579589844, "alpha": 90, "beta": 90, "gamma": 120 }
146
Al2Te3
general_inorganic
false
null
0.683
0.079664
-0.479361
false
null
null
mp-1247927
[ "Al", "Se" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
30
2
[ [ 0.015320000238716602, 0.34220799803733826, 0.3875040113925934 ], [ 0.6666666865348816, 0.3333333432674408, 0.4907073378562927 ], [ 0.32688799500465393, 0.9846799969673157, 0.3875040113925934 ], [ 0.6577919721603394, 0.6731119751930237, 0.3875040113925934...
{ "a": 6.900722980499268, "b": 6.900722980499268, "c": 19.997783660888672, "alpha": 90, "beta": 90, "gamma": 120 }
146
Al2Se3
general_inorganic
false
null
0.9578
0.080221
-0.928602
false
null
null
mp-31503
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, ...
84
2
[ [ 0.8378874063491821, 0.7652402520179749, 0.41546908020973206 ], [ 0.23475974798202515, 0.07264716923236847, 0.41546908020973206 ], [ 0.9273528456687927, 0.16211257874965668, 0.41546908020973206 ], [ 0.16630873084068298, 0.24109631776809692, 0.578511655330...
{ "a": 13.181171417236328, "b": 13.181171417236328, "c": 13.338784217834473, "alpha": 90, "beta": 90, "gamma": 120 }
146
Mg9Sn5
hard_negative
false
null
0
0.005285
-0.155846
true
[ "metallic" ]
null
mp-32742
[ "N", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 7, 7, 7, 7, 7, 7, ...
123
2
[ [ 0.4307233393192291, 0.0910106673836708, 0.3183446526527405 ], [ 0.3416763246059418, 0.4305116534233093, 0.6802666783332825 ], [ 0, 0, 0.020834000781178474 ], [ 0.41082999110221863, 0.8421900272369385, 0.3203969895839691 ], [ 0.4911433458328247, ...
{ "a": 15.089499473571777, "b": 15.089499473571777, "c": 9.205120086669922, "alpha": 90, "beta": 90, "gamma": 120 }
146
U16N25
hard_negative
false
null
0
0.003022
-1.742102
true
[ "metallic" ]
null
mp-505363
[ "P", "Pd" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, ...
60
2
[ [ 0.5178463459014893, 0.8588786721229553, 0.3587936758995056 ], [ 0.8077880144119263, 0.9923009872436523, 0.692126989364624 ], [ 0.6743656396865845, 0.14882034063339233, 0.02546033263206482 ], [ 0.9881319999694824, 0.18222099542617798, 0.2594220042228699 ...
{ "a": 12.10033130645752, "b": 12.10033130645752, "c": 7.167933464050293, "alpha": 90, "beta": 90, "gamma": 120 }
146
P3Pd7
hard_negative
false
null
0
0
-0.472956
true
[ "metallic" ]
null
mp-556516
[ "S", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, ...
81
2
[ [ 0.4522613286972046, 0.5731216669082642, 0.30670565366744995 ], [ 0.7961456775665283, 0.8828773498535156, 0.9684163331985474 ], [ 0.5309243202209473, 0.4374086558818817, 0.12972566485404968 ], [ 0.12190300226211548, 0.5459989905357361, 0.9730849862098694 ...
{ "a": 12.615400314331055, "b": 12.615400314331055, "c": 19.109325408935547, "alpha": 90, "beta": 90, "gamma": 120 }
146
Tl2S
general_inorganic
false
null
0.7668
0
-0.505116
false
[ "sulfide" ]
null
mp-680057
[ "Pd", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, ...
132
2
[ [ 0, 0, 0.23353800177574158 ], [ 0.3333333432674408, 0.6666666865348816, 0.23965266346931458 ], [ 0, 0, 0.07530199736356735 ], [ 0.98240065574646, 0.654792308807373, 0.1605253368616104 ], [ 0.6808590292930603, 0.6867830157279968, 0.32627201...
{ "a": 7.724021911621094, "b": 7.724021911621094, "c": 43.679561614990234, "alpha": 90, "beta": 90, "gamma": 120 }
146
Sb3Pd8
hard_negative
false
null
0
0.000323
-0.447482
true
[ "metallic" ]
null
mp-759526
[ "O", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, ...
195
2
[ [ 0.683633029460907, 0.5175399780273438, 0.4984450042247772 ], [ 0.9922073483467102, 0.8458326458930969, 0.8308846950531006 ], [ 0.9386213421821594, 0.5663436651229858, 0.38601866364479065 ], [ 0.8536253571510315, 0.007792666554450989, 0.8308846950531006 ...
{ "a": 14.73349380493164, "b": 14.73349380493164, "c": 18.021207809448242, "alpha": 90, "beta": 90, "gamma": 120 }
146
Bi2O3
general_inorganic
false
null
1.8235
0.033538
-1.60819
false
[ "oxide" ]
null