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-978272 | [
"Mg",
"Br"
] | [
12,
12,
12,
12,
12,
12,
35,
35
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.352156162261963,
"b": 4.352156162261963,
"c": 10.74687385559082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Br | hard_negative | false | null | 0 | 0.460044 | -0.235096 | true | [
"halide",
"metallic"
] | null |
mp-978277 | [
"Mg",
"Cr"
] | [
12,
12,
12,
12,
12,
12,
24,
24
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.348373889923096,
"b": 4.348373889923096,
"c": 8.736284255981445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Cr | hard_negative | false | null | 0 | 0.28455 | 0.28455 | true | [
"metallic"
] | null |
mp-978280 | [
"Mg",
"Ga"
] | [
12,
12,
12,
12,
12,
12,
31,
31
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.3351263999938965,
"b": 4.3351263999938965,
"c": 8.565949440002441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Ga | hard_negative | false | null | 0 | 0.04802 | -0.045771 | true | [
"metallic"
] | null |
mp-978283 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
49,
49
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.495121479034424,
"b": 4.495121479034424,
"c": 8.834492683410645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3In | hard_negative | false | null | 0 | 0.016967 | -0.057257 | true | [
"metallic"
] | null |
mp-978290 | [
"Mg",
"Os"
] | [
12,
12,
12,
12,
12,
12,
76,
76
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.235199928283691,
"b": 4.235199928283691,
"c": 7.710696220397949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Os | hard_negative | false | null | 0 | 0.162259 | 0.084235 | true | [
"metallic"
] | null |
mp-978293 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
12,
12,
82,
82
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.526155471801758,
"b": 4.526155471801758,
"c": 9.159810066223145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Pb | hard_negative | false | null | 0 | 0.013848 | -0.013433 | true | [
"metallic"
] | null |
mp-978499 | [
"Si",
"As"
] | [
14,
14,
33,
33,
33,
33,
33,
33
] | 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": 3.717658042907715,
"b": 3.717658042907715,
"c": 11.093741416931152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiAs3 | hard_negative | false | null | 0 | 0.742571 | 0.660623 | true | [
"metallic"
] | null |
mp-978508 | [
"Si",
"Os"
] | [
14,
14,
14,
14,
14,
14,
76,
76
] | 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": 4.162424087524414,
"b": 4.162424087524414,
"c": 6.285788059234619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Si3Os | hard_negative | false | null | 0 | 0.662 | 0.288234 | true | [
"metallic"
] | null |
mp-978524 | [
"Si",
"Ag"
] | [
14,
14,
14,
14,
14,
14,
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": 4.163164138793945,
"b": 4.163164138793945,
"c": 7.3815741539001465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Si3Ag | hard_negative | false | null | 0 | 0.545993 | 0.545993 | true | [
"metallic"
] | null |
mp-978531 | [
"Sc",
"Pb"
] | [
21,
21,
21,
21,
21,
21,
82,
82
] | 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": 4.364956378936768,
"b": 4.364956378936768,
"c": 9.952361106872559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Pb | hard_negative | false | null | 0 | 0.051051 | -0.339608 | true | [
"metallic"
] | null |
mp-978533 | [
"Si",
"Hg"
] | [
14,
14,
80,
80,
80,
80,
80,
80
] | 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": 4.316502094268799,
"b": 4.316502094268799,
"c": 9.950398445129395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiHg3 | hard_negative | false | null | 0 | 0.429909 | 0.429909 | true | [
"metallic"
] | null |
mp-978535 | [
"Sm",
"Dy"
] | [
62,
62,
66,
66,
66,
66,
66,
66
] | 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": 5.046896934509277,
"b": 5.046896934509277,
"c": 10.079765319824219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmDy3 | hard_negative | false | null | 0 | 0.037195 | 0.037195 | true | [
"metallic"
] | null |
mp-978546 | [
"Sc",
"Sb"
] | [
21,
21,
21,
21,
21,
21,
51,
51
] | 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": 4.337244033813477,
"b": 4.337244033813477,
"c": 9.77507209777832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Sb | hard_negative | false | null | 0 | 0.088494 | -0.57182 | true | [
"metallic"
] | null |
mp-978548 | [
"Sm",
"Er"
] | [
62,
62,
68,
68,
68,
68,
68,
68
] | 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": 5.014280319213867,
"b": 5.014280319213867,
"c": 9.960002899169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmEr3 | hard_negative | false | null | 0 | 0.05637 | 0.05637 | true | [
"metallic"
] | null |
mp-978552 | [
"Si",
"Rh"
] | [
14,
14,
45,
45,
45,
45,
45,
45
] | 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": 3.867136001586914,
"b": 3.867136001586914,
"c": 7.338687896728516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiRh3 | hard_negative | false | null | 0 | 0.196069 | -0.360564 | true | [
"metallic"
] | null |
mp-978790 | [
"Ag",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
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": 4.721839904785156,
"b": 4.721839904785156,
"c": 10.317099571228027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Ag | hard_negative | false | null | 0 | 0.156278 | 0.005057 | true | [
"metallic"
] | null |
mp-978795 | [
"Sm",
"Hg"
] | [
62,
62,
62,
62,
62,
62,
80,
80
] | 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": 4.751654148101807,
"b": 4.751654148101807,
"c": 10.10770034790039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Hg | hard_negative | false | null | 0 | 0.025569 | -0.196573 | true | [
"metallic"
] | null |
mp-978798 | [
"I",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
53,
53
] | 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": 4.864441871643066,
"b": 4.864441871643066,
"c": 10.847519874572754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3I | hard_negative | false | null | 0 | 0.366407 | -0.193461 | true | [
"halide",
"metallic"
] | null |
mp-978825 | [
"Cr",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
24,
24
] | 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": 4.816927909851074,
"b": 4.816927909851074,
"c": 9.948222160339355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Cr | hard_negative | false | null | 0 | 0.358804 | 0.358804 | true | [
"metallic"
] | null |
mp-978828 | [
"Zn",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
30,
30
] | 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": 4.753114223480225,
"b": 4.753114223480225,
"c": 9.941521644592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Zn | hard_negative | false | null | 0 | 0.13605 | -0.028809 | true | [
"metallic"
] | null |
mp-978829 | [
"Sm",
"Hf"
] | [
62,
62,
62,
62,
62,
62,
72,
72
] | 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": 4.943007946014404,
"b": 4.943007946014404,
"c": 9.796792030334473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Hf | hard_negative | false | null | 0 | 0.180307 | 0.180307 | true | [
"metallic"
] | null |
mp-978832 | [
"Pd",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
46,
46
] | 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": 4.471380233764648,
"b": 4.471380233764648,
"c": 10.970060348510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Pd | hard_negative | false | null | 0 | 0.274535 | -0.167643 | true | [
"metallic"
] | null |
mp-978849 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
12,
12
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.9701409339904785,
"b": 4.9701409339904785,
"c": 9.954310417175293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Mg | hard_negative | false | null | 0 | 0.059755 | 0.017495 | true | [
"metallic"
] | null |
mp-978906 | [
"Sm",
"Dy"
] | [
62,
62,
62,
62,
62,
62,
66,
66
] | 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": 5.111199378967285,
"b": 5.111199378967285,
"c": 10.179641723632812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Dy | hard_negative | false | null | 0 | 0.026838 | 0.026838 | true | [
"metallic"
] | null |
mp-978939 | [
"Sm",
"Th"
] | [
62,
62,
62,
62,
62,
62,
90,
90
] | 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": 5.111775875091553,
"b": 5.111775875091553,
"c": 10.217344284057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Th | hard_negative | false | null | 0 | 0.069937 | 0.069937 | true | [
"metallic"
] | null |
mp-978960 | [
"Sm",
"Tm"
] | [
62,
62,
62,
62,
62,
62,
69,
69
] | 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": 5.092830181121826,
"b": 5.092830181121826,
"c": 10.125160217285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Tm | hard_negative | false | null | 0 | 0.031519 | 0.031519 | true | [
"metallic"
] | null |
mp-978965 | [
"Ni",
"Th"
] | [
90,
90,
90,
90,
90,
90,
28,
28
] | 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": 4.6363301277160645,
"b": 4.6363301277160645,
"c": 9.914046287536621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Th3Ni | hard_negative | false | null | 0 | 0.412259 | 0.180521 | true | [
"metallic"
] | null |
mp-978967 | [
"Sr",
"Dy"
] | [
38,
38,
66,
66,
66,
66,
66,
66
] | 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": 5.188347816467285,
"b": 5.188347816467285,
"c": 10.428418159484863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrDy3 | hard_negative | false | null | 0 | 0.212147 | 0.212147 | true | [
"metallic"
] | null |
mp-978969 | [
"Au",
"Tl"
] | [
81,
81,
79,
79,
79,
79,
79,
79
] | 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": 4.2062201499938965,
"b": 4.2062201499938965,
"c": 9.15747356414795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TlAu3 | hard_negative | false | null | 0 | 0.094839 | 0.077673 | true | [
"metallic"
] | null |
mp-978974 | [
"Rh",
"Sn"
] | [
50,
50,
45,
45,
45,
45,
45,
45
] | 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": 3.998810291290283,
"b": 3.998810291290283,
"c": 7.597829341888428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SnRh3 | hard_negative | false | null | 0 | 0.019618 | -0.252363 | true | [
"metallic"
] | null |
mp-978993 | [
"S",
"Th"
] | [
90,
90,
90,
90,
90,
90,
16,
16
] | 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": 4.655445098876953,
"b": 4.655445098876953,
"c": 10.063712120056152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Th3S | hard_negative | false | null | 0 | 0.814995 | -0.198747 | true | [
"sulfide",
"metallic"
] | null |
mp-979010 | [
"Tm",
"Pu"
] | [
69,
69,
94,
94,
94,
94,
94,
94
] | 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": 4.8119378089904785,
"b": 4.8119378089904785,
"c": 9.555684089660645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmPu3 | hard_negative | false | null | 0 | 0.175293 | 0.175293 | true | [
"metallic"
] | null |
mp-979014 | [
"Sr",
"Ac"
] | [
38,
38,
89,
89,
89,
89,
89,
89
] | 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": 5.736623764038086,
"b": 5.736623764038086,
"c": 11.36734390258789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SrAc3 | hard_negative | false | null | 0 | 0.073535 | 0.073535 | true | [
"metallic"
] | null |
mp-979028 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
12,
12
] | 6 | 2 | [
[
0.5,
0.5,
0.34278225898742676
],
[
0.5,
0.5,
0.6572177410125732
],
[
0,
0,
0.8427822589874268
],
[
0,
0,
0.15721772611141205
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.778094530105591,
"b": 3.778094530105591,
"c": 12.85340404510498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm2Mg | hard_negative | false | null | 0 | 0.017045 | -0.039301 | true | [
"metallic"
] | null |
mp-979038 | [
"O",
"Th"
] | [
90,
90,
90,
90,
90,
90,
8,
8
] | 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": 4.504787921905518,
"b": 4.504787921905518,
"c": 10.152480125427246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Th3O | hard_negative | false | null | 0 | 1.586494 | -0.051427 | true | [
"oxide",
"metallic"
] | null |
mp-979115 | [
"Ti",
"Ag"
] | [
22,
22,
22,
22,
47,
47
] | 6 | 2 | [
[
0,
0,
0.32848939299583435
],
[
0.5,
0.5,
0.17151062190532684
],
[
0.5,
0.5,
0.828489363193512
],
[
0,
0,
0.671510636806488
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9453282356262207,
"b": 2.9453282356262207,
"c": 11.823915481567383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Ag | hard_negative | false | null | 0 | 0 | -0.045109 | true | [
"metallic"
] | null |
mp-979116 | [
"Br",
"Th"
] | [
90,
90,
90,
90,
90,
90,
35,
35
] | 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": 4.912613868713379,
"b": 4.912613868713379,
"c": 10.001912117004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Th3Br | hard_negative | false | null | 0 | 0.616533 | -0.061969 | true | [
"halide",
"metallic"
] | null |
mp-979254 | [
"Ge",
"Sn"
] | [
50,
50,
32,
32,
32,
32,
32,
32
] | 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": 4.364004135131836,
"b": 4.364004135131836,
"c": 8.899324417114258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SnGe3 | hard_negative | false | null | 0 | 0.292263 | 0.292263 | true | [
"metallic"
] | null |
mp-979262 | [
"F",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
9,
9
] | 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": 4.427696228027344,
"b": 4.427696228027344,
"c": 11.070631980895996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3F | hard_negative | false | null | 0 | 0.276407 | -0.659373 | true | [
"halide",
"metallic"
] | null |
mp-979268 | [
"Br",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
35,
35
] | 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": 4.772686004638672,
"b": 4.772686004638672,
"c": 11.643956184387207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3Br | hard_negative | false | null | 0 | 0.150877 | -0.424634 | true | [
"halide",
"metallic"
] | null |
mp-979273 | [
"Pd",
"Te"
] | [
52,
52,
46,
46,
46,
46,
46,
46
] | 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": 4.500618934631348,
"b": 4.500618934631348,
"c": 6.659435272216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TePd3 | hard_negative | false | null | 0 | 0.059229 | -0.212381 | true | [
"metallic"
] | null |
mp-979274 | [
"Ag",
"U"
] | [
92,
92,
47,
47,
47,
47,
47,
47
] | 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": 4.791135787963867,
"b": 4.791135787963867,
"c": 7.543022155761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | UAg3 | hard_negative | false | null | 0 | 0.367225 | 0.367225 | true | [
"metallic"
] | null |
mp-979282 | [
"Tb",
"U"
] | [
65,
65,
92,
92,
92,
92,
92,
92
] | 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": 4.41402006149292,
"b": 4.41402006149292,
"c": 9.478285789489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbU3 | hard_negative | false | null | 0 | 0.548307 | 0.548307 | true | [
"metallic"
] | null |
mp-979413 | [
"C",
"W"
] | [
74,
74,
74,
74,
74,
74,
6,
6
] | 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": 3.528532028198242,
"b": 3.528532028198242,
"c": 9.067472457885742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | W3C | hard_negative | false | null | 0 | 1.330667 | 1.253896 | true | [
"metallic"
] | null |
mp-979924 | [
"Y",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
39,
39
] | 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": 5.033608436584473,
"b": 5.033608436584473,
"c": 10.079761505126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Dy3Y | hard_negative | false | null | 0 | 0.054949 | 0.054888 | true | [
"metallic"
] | null |
mp-979951 | [
"Yb",
"U"
] | [
70,
70,
70,
70,
70,
70,
92,
92
] | 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": 4.879272937774658,
"b": 4.879272937774658,
"c": 9.667516708374023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3U | hard_negative | false | null | 0 | 0.225532 | 0.225532 | true | [
"metallic"
] | null |
mp-979952 | [
"Ti",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
22,
22
] | 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": 4.790852069854736,
"b": 4.790852069854736,
"c": 9.314559936523438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Ti | hard_negative | false | null | 0 | 0.150045 | 0.150045 | true | [
"metallic"
] | null |
mp-979953 | [
"Yb",
"Ta"
] | [
70,
70,
70,
70,
70,
70,
73,
73
] | 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": 4.670123100280762,
"b": 4.670123100280762,
"c": 9.290742874145508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Ta | hard_negative | false | null | 0 | 0.273769 | 0.273769 | true | [
"metallic"
] | null |
mp-979982 | [
"Yb",
"Pu"
] | [
70,
70,
94,
94,
94,
94,
94,
94
] | 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": 4.663689136505127,
"b": 4.663689136505127,
"c": 9.457822799682617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbPu3 | hard_negative | false | null | 0 | 0.074616 | -0.038976 | true | [
"metallic"
] | null |
mp-979988 | [
"Sm",
"Yb"
] | [
70,
70,
62,
62,
62,
62,
62,
62
] | 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": 5.090991020202637,
"b": 5.090991020202637,
"c": 10.098082542419434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbSm3 | hard_negative | false | null | 0 | 0.029404 | 0.027598 | true | [
"metallic"
] | null |
mp-980060 | [
"Ag",
"Tb"
] | [
65,
65,
47,
47,
47,
47,
47,
47
] | 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": 4.43018913269043,
"b": 4.43018913269043,
"c": 8.229043960571289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbAg3 | hard_negative | false | null | 0 | 0.041904 | -0.21835 | true | [
"metallic"
] | null |
mp-980070 | [
"Er",
"Yb"
] | [
70,
70,
68,
68,
68,
68,
68,
68
] | 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": 4.9417219161987305,
"b": 4.9417219161987305,
"c": 9.919975280761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbEr3 | hard_negative | false | null | 0 | 0.062606 | 0.059964 | true | [
"metallic"
] | null |
mp-980188 | [
"Rb",
"Yb"
] | [
37,
37,
70,
70,
70,
70,
70,
70
] | 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": 5.261857032775879,
"b": 5.261857032775879,
"c": 10.31322956085205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RbYb3 | hard_negative | false | null | 0 | 0.689216 | 0.689216 | true | [
"metallic"
] | null |
mp-980192 | [
"Yb",
"Os"
] | [
70,
70,
76,
76,
76,
76,
76,
76
] | 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": 3.9826879501342773,
"b": 3.9826879501342773,
"c": 8.117860794067383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbOs3 | hard_negative | false | null | 0 | 0.621642 | 0.269443 | true | [
"metallic"
] | null |
mp-980196 | [
"Tm",
"Yb"
] | [
70,
70,
69,
69,
69,
69,
69,
69
] | 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": 4.9229207038879395,
"b": 4.9229207038879395,
"c": 9.890983581542969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbTm3 | hard_negative | false | null | 0 | 0.056877 | 0.05312 | true | [
"metallic"
] | null |
mp-980204 | [
"P",
"Ti"
] | [
22,
22,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
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
],
[
0,
0,
0.5
]
] | {
"a": 3.6322519779205322,
"b": 3.6322519779205322,
"c": 8.83080005645752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiP3 | hard_negative | false | null | 0 | 0.555512 | -0.088519 | true | [
"metallic"
] | null |
mp-980385 | [
"Tb",
"Er"
] | [
65,
65,
65,
65,
65,
65,
68,
68
] | 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": 5.013904094696045,
"b": 5.013904094696045,
"c": 10.07132339477539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Er | hard_negative | false | null | 0 | 0.039592 | 0.039592 | true | [
"metallic"
] | null |
mp-980811 | [
"Mn",
"Tm"
] | [
69,
69,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.3615730106830597,
0,
0
],
[
0.6384270191192627,
0,
0
],
[
0.... | {
"a": 8.29576587677002,
"b": 8.29576587677002,
"c": 4.62505578994751,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmMn12 | hard_negative | false | null | 0 | 0 | -0.014119 | true | [
"metallic"
] | null |
mp-980940 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
7,
7
] | 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": 3.4896979331970215,
"b": 3.4896979331970215,
"c": 8.658432006835938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3N | hard_negative | false | null | 0 | 1.335525 | 0.244811 | true | [
"metallic"
] | null |
mp-981200 | [
"Zn",
"Cd"
] | [
30,
30,
30,
30,
30,
30,
48,
48
] | 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": 4.028845310211182,
"b": 4.028845310211182,
"c": 8.031410217285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Cd | hard_negative | false | null | 0 | 0.111208 | 0.111208 | true | [
"metallic"
] | null |
mp-981210 | [
"V",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
23,
23
] | 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": 4.623504161834717,
"b": 4.623504161834717,
"c": 9.537280082702637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3V | hard_negative | false | null | 0 | 0.508952 | 0.508952 | true | [
"metallic"
] | null |
mp-981232 | [
"Ti",
"Nb"
] | [
22,
22,
22,
22,
22,
22,
41,
41
] | 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": 3.955142021179199,
"b": 3.955142021179199,
"c": 8.983023643493652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3Nb | hard_negative | false | null | 0 | 0.081936 | 0.081936 | true | [
"metallic"
] | null |
mp-981336 | [
"C",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
6,
6
] | 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": 3.6716580390930176,
"b": 3.6716580390930176,
"c": 7.5942277908325195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3C | hard_negative | false | null | 0 | 1.045974 | 1.045974 | true | [
"metallic"
] | null |
mp-981366 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
7,
7
] | 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": 3.3770787715911865,
"b": 3.3770787715911865,
"c": 8.538700103759766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3N | hard_negative | false | null | 0 | 0.769759 | 0.742932 | true | [
"metallic"
] | null |
mp-981383 | [
"Sc",
"Sn"
] | [
21,
21,
50,
50,
50,
50,
50,
50
] | 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": 4.442076206207275,
"b": 4.442076206207275,
"c": 10.095561981201172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScSn3 | hard_negative | false | null | 0 | 0.093649 | -0.261708 | true | [
"metallic"
] | null |
mp-981385 | [
"P",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
15,
15
] | 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": 4.068595886230469,
"b": 4.068595886230469,
"c": 9.467658042907715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3P | hard_negative | false | null | 0 | 0.341987 | -0.531501 | true | [
"metallic"
] | null |
mp-981391 | [
"Ir",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
77,
77
] | 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": 4.153078079223633,
"b": 4.153078079223633,
"c": 9.195786476135254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hg3Ir | hard_negative | false | null | 0 | 0.459669 | 0.459669 | true | [
"metallic"
] | null |
mp-981547 | [
"H",
"Pr"
] | [
59,
59,
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": 3.7058961391448975,
"b": 3.7058961391448975,
"c": 6.009536266326904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrH3 | general_inorganic | false | null | 0.1572 | 0 | -0.603633 | false | null | null |
mp-981749 | [
"Tc",
"Ag"
] | [
43,
43,
47,
47,
47,
47,
47,
47
] | 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": 4.257391929626465,
"b": 4.257391929626465,
"c": 7.759975910186768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TcAg3 | hard_negative | false | null | 0 | 0.594415 | 0.594415 | true | [
"metallic"
] | null |
mp-982008 | [
"F",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
9,
9
] | 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": 4.504819869995117,
"b": 4.504819869995117,
"c": 8.351444244384766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hg3F | hard_negative | false | null | 0 | 0.160469 | -0.496565 | true | [
"halide",
"metallic"
] | null |
mp-982018 | [
"Sb",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
51,
51
] | 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": 4.615228176116943,
"b": 4.615228176116943,
"c": 10.415404319763184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Sb | hard_negative | false | null | 0 | 0.142423 | -0.550003 | true | [
"metallic"
] | null |
mp-982065 | [
"Pr",
"Ho"
] | [
59,
59,
67,
67,
67,
67,
67,
67
] | 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": 5.087653160095215,
"b": 5.087653160095215,
"c": 10.005579948425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrHo3 | hard_negative | false | null | 0 | 0.052447 | 0.052447 | true | [
"metallic"
] | null |
mp-982195 | [
"K",
"Nd"
] | [
19,
19,
60,
60,
60,
60,
60,
60
] | 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": 5.332220077514648,
"b": 5.332220077514648,
"c": 11.019370079040527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KNd3 | hard_negative | false | null | 0 | 0.447399 | 0.447399 | true | [
"metallic"
] | null |
mp-982205 | [
"Rb",
"Cd"
] | [
37,
37,
37,
37,
37,
37,
48,
48
] | 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": 6.304133892059326,
"b": 6.304133892059326,
"c": 12.761336326599121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Cd | hard_negative | false | null | 0 | 0.081177 | 0.078189 | true | [
"metallic"
] | null |
mp-982367 | [
"Zr",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
40,
40
] | 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": 4.989573955535889,
"b": 4.989573955535889,
"c": 9.935651779174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pm3Zr | hard_negative | false | null | 0 | 0.137912 | 0.137912 | true | [
"metallic"
] | null |
mp-982373 | [
"Zn",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
30,
30
] | 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": 4.777609825134277,
"b": 4.777609825134277,
"c": 10.010408401489258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pm3Zn | hard_negative | false | null | 0 | 0.073314 | -0.039081 | true | [
"metallic"
] | null |
mp-982378 | [
"Na",
"Cr"
] | [
11,
11,
11,
11,
11,
11,
24,
24
] | 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": 4.957047939300537,
"b": 4.957047939300537,
"c": 9.659429550170898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Cr | hard_negative | false | null | 0 | 0.557598 | 0.557598 | true | [
"metallic"
] | null |
mp-982381 | [
"Na",
"Cu"
] | [
11,
11,
29,
29,
29,
29,
29,
29
] | 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": 3.8001179695129395,
"b": 3.8001179695129395,
"c": 7.811485767364502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaCu3 | hard_negative | false | null | 0 | 0.31587 | 0.31587 | true | [
"metallic"
] | null |
mp-982448 | [
"Y",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
39,
39
] | 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": 5.180315017700195,
"b": 5.180315017700195,
"c": 10.180069923400879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pm3Y | hard_negative | false | null | 0 | 0.038134 | 0.038134 | true | [
"metallic"
] | null |
mp-982510 | [
"P",
"Au"
] | [
15,
15,
15,
15,
15,
15,
79,
79
] | 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": 3.399061918258667,
"b": 3.399061918258667,
"c": 14.848228454589844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | P3Au | hard_negative | false | null | 0 | 0.721521 | 0.619504 | true | [
"metallic"
] | null |
mp-982597 | [
"W",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
74,
74
] | 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": 4.270981788635254,
"b": 4.270981788635254,
"c": 9.973761558532715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pa3W | hard_negative | false | null | 0 | 0.301638 | 0.301638 | true | [
"metallic"
] | null |
mp-982637 | [
"Na",
"Mg"
] | [
11,
11,
11,
11,
11,
11,
12,
12
] | 8 | 2 | [
[
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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.94155216217041,
"b": 4.94155216217041,
"c": 10.464940071105957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Mg | hard_negative | false | null | 0 | 0.099734 | 0.099734 | true | [
"metallic"
] | null |
mp-982664 | [
"K",
"In"
] | [
19,
19,
19,
19,
19,
19,
49,
49
] | 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": 5.791078090667725,
"b": 5.791078090667725,
"c": 11.754560470581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3In | hard_negative | false | null | 0 | 0.134852 | 0.077478 | true | [
"metallic"
] | null |
mp-982871 | [
"Na",
"Pt"
] | [
11,
11,
11,
11,
11,
11,
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": 4.793484210968018,
"b": 4.793484210968018,
"c": 7.67550802230835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Pt | hard_negative | false | null | 0 | 0.088303 | -0.08468 | true | [
"metallic"
] | null |
mp-982881 | [
"Pm",
"Tm"
] | [
61,
61,
69,
69,
69,
69,
69,
69
] | 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": 5.00473165512085,
"b": 5.00473165512085,
"c": 9.95212459564209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmTm3 | hard_negative | false | null | 0 | 0.056562 | 0.051325 | true | [
"metallic"
] | null |
mp-982930 | [
"Hf",
"Tl"
] | [
72,
72,
81,
81,
81,
81,
81,
81
] | 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": 4.444712162017822,
"b": 4.444712162017822,
"c": 10.11248779296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfTl3 | hard_negative | false | null | 0 | 0.254963 | 0.243416 | true | [
"metallic"
] | null |
mp-982982 | [
"H",
"Hf"
] | [
72,
72,
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": 3.0530240535736084,
"b": 3.0530240535736084,
"c": 6.068064212799072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfH3 | hard_negative | false | null | 0 | 0.103855 | -0.302841 | true | [
"metallic"
] | null |
mp-983365 | [
"K",
"Hg"
] | [
19,
19,
19,
19,
19,
19,
80,
80
] | 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": 5.816181659698486,
"b": 5.816181659698486,
"c": 11.414341926574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Hg | hard_negative | false | null | 0 | 0.109452 | -0.021143 | true | [
"metallic"
] | null |
mp-984050 | [
"H",
"Bi"
] | [
83,
83,
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": 3.5354158878326416,
"b": 3.5354158878326416,
"c": 6.394867897033691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BiH3 | hard_negative | false | null | 0 | 0.636004 | 0.636004 | true | [
"metallic"
] | null |
mp-984523 | [
"Ca",
"Cs"
] | [
55,
55,
20,
20,
20,
20,
20,
20
] | 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": 6.043389797210693,
"b": 6.043389797210693,
"c": 11.236902236938477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CsCa3 | hard_negative | false | null | 0 | 0.249876 | 0.249876 | true | [
"metallic"
] | null |
mp-984614 | [
"Br",
"Au"
] | [
79,
79,
79,
79,
79,
79,
35,
35
] | 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": 4.2032318115234375,
"b": 4.2032318115234375,
"c": 8.968782424926758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Au3Br | hard_negative | false | null | 0 | 0.423261 | 0.221766 | true | [
"halide",
"metallic"
] | null |
mp-984705 | [
"Ru",
"Er"
] | [
68,
68,
44,
44,
44,
44,
44,
44
] | 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": 4.020031929016113,
"b": 4.020031929016113,
"c": 8.113648414611816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErRu3 | hard_negative | false | null | 0 | 0.401746 | 0.129803 | true | [
"metallic"
] | null |
mp-984712 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
34,
34
] | 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": 3.4729840755462646,
"b": 3.4729840755462646,
"c": 8.241957664489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cr3Se | hard_negative | false | null | 0 | 0.579757 | 0.242079 | true | [
"metallic"
] | null |
mp-984715 | [
"Ba",
"Er"
] | [
56,
56,
56,
56,
56,
56,
68,
68
] | 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": 5.87556791305542,
"b": 5.87556791305542,
"c": 11.804986000061035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Er | hard_negative | false | null | 0 | 0.250791 | 0.250791 | true | [
"metallic"
] | null |
mp-984772 | [
"Zn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
30,
30
] | 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": 4.6357574462890625,
"b": 4.6357574462890625,
"c": 9.352425575256348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Zn | hard_negative | false | null | 0 | 0.060166 | -0.050292 | true | [
"metallic"
] | null |
mp-984776 | [
"Be",
"In"
] | [
4,
4,
49,
49,
49,
49,
49,
49
] | 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": 4.41372013092041,
"b": 4.41372013092041,
"c": 9.441003799438477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeIn3 | hard_negative | false | null | 0 | 0.461127 | 0.461127 | true | [
"metallic"
] | null |
mp-984779 | [
"Ce",
"Dy"
] | [
58,
58,
66,
66,
66,
66,
66,
66
] | 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": 4.997560024261475,
"b": 4.997560024261475,
"c": 9.973589897155762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeDy3 | hard_negative | false | null | 0 | 0.082771 | 0.082771 | true | [
"metallic"
] | null |
mp-984796 | [
"Ba",
"Th"
] | [
56,
56,
90,
90,
90,
90,
90,
90
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
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
],
[
0,
0,
0.5
]
] | {
"a": 5.208573818206787,
"b": 5.208573818206787,
"c": 10.398209571838379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaTh3 | hard_negative | false | null | 0 | 0.373671 | 0.373671 | true | [
"metallic"
] | null |
mp-985059 | [
"La",
"Ac"
] | [
89,
89,
57,
57,
57,
57,
57,
57
] | 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": 5.425650596618652,
"b": 5.425650596618652,
"c": 10.68980598449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcLa3 | hard_negative | false | null | 0 | 0.025576 | 0.025576 | true | [
"metallic"
] | null |
mp-985278 | [
"F",
"Ac"
] | [
89,
89,
9,
9,
9,
9,
9,
9
] | 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": 3.9840097427368164,
"b": 3.9840097427368164,
"c": 6.757319927215576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcF3 | general_inorganic | false | null | 6.0693 | 0 | -4.467988 | false | [
"halide"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.