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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:OQMD_343929 | [
"Si",
"As"
] | [
14,
33,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.203535079956055,
"b": 4.203535079956055,
"c": 4.203535079956055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343944 | [
"B",
"Ag"
] | [
47,
5,
5,
5
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.4039371013641357,
"b": 3.4039371013641357,
"c": 3.4039371013641357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_343961 | [
"Fe",
"I"
] | [
26,
26,
26,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.8999741077423096,
"b": 3.8999741077423096,
"c": 3.8999741077423096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_343977 | [
"Mg",
"Gd"
] | [
64,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.687277793884277,
"b": 4.687277793884277,
"c": 4.687277793884277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdMg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_hH2xGeJNol3OGQ3H1RYqFz6ruMwQ | [
"B",
"Re"
] | [
75,
5,
5,
5
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2408649921417236,
"b": 3.2408649921417236,
"c": 3.2408649921417236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344056 | [
"Li",
"Cl"
] | [
3,
17,
17,
17
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.32993221282959,
"b": 4.32993221282959,
"c": 4.32993221282959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiCl3 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_344074 | [
"B",
"Mg"
] | [
12,
12,
12,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.035096168518066,
"b": 4.035096168518066,
"c": 4.035096168518066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344106 | [
"Ge",
"Pt"
] | [
32,
32,
32,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.1405930519104,
"b": 4.1405930519104,
"c": 4.1405930519104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344123 | [
"Ce",
"Lu"
] | [
58,
58,
58,
71
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.1912970542907715,
"b": 5.1912970542907715,
"c": 5.1912970542907715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ce3Lu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344145 | [
"Cr",
"Ac"
] | [
89,
24,
24,
24
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.206072807312012,
"b": 4.206072807312012,
"c": 4.206072807312012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_WrdL9qbU2qEnesfMfVWjZnULH38- | [
"Rh",
"Th"
] | [
90,
90,
90,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.778489589691162,
"b": 4.778489589691162,
"c": 4.778489589691162,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Th3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344179 | [
"La",
"Hg"
] | [
57,
57,
57,
80
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.992559909820557,
"b": 4.992559909820557,
"c": 4.992559909820557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344215 | [
"Br",
"Pr"
] | [
59,
35,
35,
35
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.7396559715271,
"b": 4.7396559715271,
"c": 4.7396559715271,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_344231 | [
"As",
"La"
] | [
57,
33,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.460379123687744,
"b": 4.460379123687744,
"c": 4.460379123687744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344244 | [
"Li",
"Hf"
] | [
3,
72,
72,
72
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.337582111358643,
"b": 4.337582111358643,
"c": 4.337582111358643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiHf3 | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_344259 | [
"S",
"Nd"
] | [
60,
60,
60,
16
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.726086139678955,
"b": 4.726086139678955,
"c": 4.726086139678955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_uESSVCJZ4l583soP71FuYtDRqfi4 | [
"O",
"Hg"
] | [
80,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5005319118499756,
"b": 3.5005319118499756,
"c": 3.5005319118499756,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_344292 | [
"Mg",
"Bi"
] | [
12,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.9149980545043945,
"b": 4.9149980545043945,
"c": 4.9149980545043945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgBi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344324 | [
"K",
"In"
] | [
19,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.932590961456299,
"b": 4.932590961456299,
"c": 4.932590961456299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KIn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344339 | [
"Ag",
"Er"
] | [
68,
68,
68,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.690800189971924,
"b": 4.690800189971924,
"c": 4.690800189971924,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Er3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344354 | [
"Rh",
"Ta"
] | [
73,
73,
73,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.094657897949219,
"b": 4.094657897949219,
"c": 4.094657897949219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ta3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344373 | [
"Ag",
"Gd"
] | [
64,
64,
64,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.770709037780762,
"b": 4.770709037780762,
"c": 4.770709037780762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Gd3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xjjTkINXNFfCFdf5JWgoo21l7bAh | [
"Ti",
"I"
] | [
22,
53,
53,
53
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.050388813018799,
"b": 5.050388813018799,
"c": 5.050388813018799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_344426 | [
"Ca",
"Ga"
] | [
20,
20,
20,
31
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.982647895812988,
"b": 4.982647895812988,
"c": 4.982647895812988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344443 | [
"Mn",
"W"
] | [
25,
74,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9412450790405273,
"b": 3.9412450790405273,
"c": 3.9412450790405273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344461 | [
"Ca",
"Re"
] | [
20,
20,
20,
75
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.741823196411133,
"b": 4.741823196411133,
"c": 4.741823196411133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_B46i3kGClGnm-PPwKnehojYix9Yf | [
"Ag",
"Pr"
] | [
59,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.488111972808838,
"b": 4.488111972808838,
"c": 4.488111972808838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrAg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344494 | [
"Os",
"U"
] | [
92,
92,
92,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.333234786987305,
"b": 4.333234786987305,
"c": 4.333234786987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_nA_Bzt-Hyy2khOHHY1yveyg_9NgL | [
"B",
"Pu"
] | [
94,
5,
5,
5
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5143840312957764,
"b": 3.5143840312957764,
"c": 3.5143840312957764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_yS6-m116gO4BvKTAaHuXQCKXzR-I | [
"Nb",
"Pd"
] | [
41,
41,
41,
46
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.111112117767334,
"b": 4.111112117767334,
"c": 4.111112117767334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344544 | [
"Mn",
"Rh"
] | [
25,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8007619380950928,
"b": 3.8007619380950928,
"c": 3.8007619380950928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344564 | [
"Ti",
"Te"
] | [
22,
52,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.709624767303467,
"b": 4.709624767303467,
"c": 4.709624767303467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344581 | [
"Co",
"Ac"
] | [
89,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0103302001953125,
"b": 4.0103302001953125,
"c": 4.0103302001953125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcCo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344611 | [
"Tm",
"Ir"
] | [
69,
69,
69,
77
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.5240068435668945,
"b": 4.5240068435668945,
"c": 4.5240068435668945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_cQ9RTv6ke8JfOTBQFJiMpHOm3LK6 | [
"Ge",
"Bi"
] | [
32,
32,
32,
83
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.5040717124938965,
"b": 4.5040717124938965,
"c": 4.5040717124938965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344646 | [
"Pb",
"U"
] | [
92,
92,
92,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.513566017150879,
"b": 4.513566017150879,
"c": 4.513566017150879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344658 | [
"Mn",
"Cd"
] | [
25,
25,
25,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7478671073913574,
"b": 3.7478671073913574,
"c": 3.7478671073913574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn3Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vmrBapIH1UlVlWE2iQWCiax-t0-O | [
"Ti",
"Re"
] | [
22,
22,
22,
75
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.006533622741699,
"b": 4.006533622741699,
"c": 4.006533622741699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4SHb6mBFnnstBHXOQK4YInZWcT7u | [
"Pb",
"Np"
] | [
93,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.856240749359131,
"b": 4.856240749359131,
"c": 4.856240749359131,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344708 | [
"Rh",
"Sn"
] | [
50,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9594249725341797,
"b": 3.9594249725341797,
"c": 3.9594249725341797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344731 | [
"Cr",
"Ho"
] | [
67,
67,
67,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.723921775817871,
"b": 4.723921775817871,
"c": 4.723921775817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ho3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_7sWwiCzOUHWiy-jrGwsvlWbhe5he | [
"N",
"F"
] | [
7,
7,
7,
9
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.132295608520508,
"b": 3.132295608520508,
"c": 3.132295608520508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | N3F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_344760 | [
"O",
"Cs"
] | [
55,
55,
55,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.326288223266602,
"b": 5.326288223266602,
"c": 5.326288223266602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_rcrGbxYOBkNtcKN8j50G8v-mGCQr | [
"S",
"Sb"
] | [
51,
16,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.2210516929626465,
"b": 4.2210516929626465,
"c": 4.2210516929626465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SbS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_oEtJDitB3oYbZWhym9MOhrGfeXxh | [
"P",
"Hg"
] | [
80,
80,
80,
15
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.472982883453369,
"b": 4.472982883453369,
"c": 4.472982883453369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344821 | [
"Ge",
"Au"
] | [
32,
32,
32,
79
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.243800163269043,
"b": 4.243800163269043,
"c": 4.243800163269043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344836 | [
"C",
"Rb"
] | [
37,
37,
37,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.462375164031982,
"b": 5.462375164031982,
"c": 5.462375164031982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344861 | [
"O",
"Cu"
] | [
29,
29,
29,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.475620985031128,
"b": 3.475620985031128,
"c": 3.475620985031128,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cu3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_344876 | [
"As",
"Bi"
] | [
83,
33,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.464427947998047,
"b": 4.464427947998047,
"c": 4.464427947998047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344891 | [
"V",
"Pa"
] | [
91,
23,
23,
23
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.070241928100586,
"b": 4.070241928100586,
"c": 4.070241928100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaV3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344908 | [
"S",
"Zn"
] | [
30,
16,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0419158935546875,
"b": 4.0419158935546875,
"c": 4.0419158935546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_344945 | [
"Na",
"Ho"
] | [
11,
11,
11,
67
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.868275165557861,
"b": 4.868275165557861,
"c": 4.868275165557861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Na3Ho | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344958 | [
"Al",
"Rb"
] | [
37,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.691510200500488,
"b": 4.691510200500488,
"c": 4.691510200500488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbAl3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344971 | [
"Y",
"Cs"
] | [
55,
55,
55,
39
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.732240200042725,
"b": 6.732240200042725,
"c": 6.732240200042725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3Y | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_344988 | [
"Ca",
"Ge"
] | [
20,
20,
20,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.850831985473633,
"b": 4.850831985473633,
"c": 4.850831985473633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345005 | [
"Rh",
"Hf"
] | [
72,
72,
72,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.271218776702881,
"b": 4.271218776702881,
"c": 4.271218776702881,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_6X1krKGsZWE4fC5O3UBNehVtN_TE | [
"Nb",
"Pr"
] | [
59,
59,
59,
41
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.927163600921631,
"b": 4.927163600921631,
"c": 4.927163600921631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345035 | [
"Be",
"Rh"
] | [
4,
4,
4,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.37654709815979,
"b": 3.37654709815979,
"c": 3.37654709815979,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Be3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345048 | [
"Ni",
"Pm"
] | [
61,
61,
61,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.773416996002197,
"b": 4.773416996002197,
"c": 4.773416996002197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345063 | [
"S",
"Cu"
] | [
29,
16,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9707369804382324,
"b": 3.9707369804382324,
"c": 3.9707369804382324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CuS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_345076 | [
"In",
"Cs"
] | [
55,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.201289176940918,
"b": 5.201289176940918,
"c": 5.201289176940918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsIn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345105 | [
"P",
"Cs"
] | [
55,
15,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.525215148925781,
"b": 4.525215148925781,
"c": 4.525215148925781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345122 | [
"Bi",
"Pa"
] | [
91,
91,
91,
83
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.666772842407227,
"b": 4.666772842407227,
"c": 4.666772842407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345138 | [
"Ge",
"Tm"
] | [
69,
69,
69,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.618332862854004,
"b": 4.618332862854004,
"c": 4.618332862854004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345156 | [
"N",
"Tm"
] | [
69,
69,
69,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.361221790313721,
"b": 4.361221790313721,
"c": 4.361221790313721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3N | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345171 | [
"O",
"Sr"
] | [
38,
38,
38,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.149779796600342,
"b": 5.149779796600342,
"c": 5.149779796600342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_345185 | [
"V",
"Ge"
] | [
23,
23,
23,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.775496006011963,
"b": 3.775496006011963,
"c": 3.775496006011963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wUgXHhEpQOkbmM43rc9wI2t2IKyI | [
"Sm",
"Np"
] | [
62,
93,
93,
93
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.637829780578613,
"b": 4.637829780578613,
"c": 4.637829780578613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmNp3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345219 | [
"K",
"Ho"
] | [
19,
67,
67,
67
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.202916145324707,
"b": 5.202916145324707,
"c": 5.202916145324707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KHo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345235 | [
"Br",
"Tb"
] | [
65,
65,
65,
35
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.877861976623535,
"b": 4.877861976623535,
"c": 4.877861976623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tb3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_Ov9LDoy1QcZVYE1Mm5VHe36iXego | [
"Cr",
"Sb"
] | [
24,
51,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.626107692718506,
"b": 4.626107692718506,
"c": 4.626107692718506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrSb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345281 | [
"O",
"I"
] | [
53,
53,
53,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.676963806152344,
"b": 4.676963806152344,
"c": 4.676963806152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | I3O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_345298 | [
"Zr",
"Ba"
] | [
56,
56,
56,
40
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.679617881774902,
"b": 5.679617881774902,
"c": 5.679617881774902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Zr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345314 | [
"Mg",
"Ni"
] | [
12,
12,
12,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.1268630027771,
"b": 4.1268630027771,
"c": 4.1268630027771,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mg3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345346 | [
"Ga",
"W"
] | [
31,
74,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.980940103530884,
"b": 3.980940103530884,
"c": 3.980940103530884,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345363 | [
"Si",
"Dy"
] | [
66,
66,
66,
14
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.62755823135376,
"b": 4.62755823135376,
"c": 4.62755823135376,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Dy3Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345377 | [
"As",
"Cd"
] | [
48,
33,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.337018966674805,
"b": 4.337018966674805,
"c": 4.337018966674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345391 | [
"Br",
"Nb"
] | [
41,
41,
41,
35
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.2150797843933105,
"b": 4.2150797843933105,
"c": 4.2150797843933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_20ndR6mJcGmtVUwZgEytvXdLXe60 | [
"C",
"Nb"
] | [
41,
6,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2898454666137695,
"b": 3.2898454666137695,
"c": 3.2898454666137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345420 | [
"Dy",
"Re"
] | [
66,
75,
75,
75
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.099800109863281,
"b": 4.099800109863281,
"c": 4.099800109863281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyRe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345436 | [
"W",
"Pu"
] | [
94,
94,
94,
74
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.437222957611084,
"b": 4.437222957611084,
"c": 4.437222957611084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345454 | [
"Sr",
"Ba"
] | [
56,
56,
56,
38
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.26627779006958,
"b": 6.26627779006958,
"c": 6.26627779006958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Sr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345465 | [
"Cl",
"Ho"
] | [
67,
17,
17,
17
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.352430820465088,
"b": 4.352430820465088,
"c": 4.352430820465088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_jqQ4HJyv3cjlEAzJIZReJj_iu6L- | [
"Lu",
"Th"
] | [
71,
71,
71,
90
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.948011875152588,
"b": 4.948011875152588,
"c": 4.948011875152588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Lu3Th | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345492 | [
"Br",
"Rh"
] | [
45,
45,
45,
35
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.938800096511841,
"b": 3.938800096511841,
"c": 3.938800096511841,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rh3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_345507 | [
"Ge",
"Hf"
] | [
72,
72,
72,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.302312850952148,
"b": 4.302312850952148,
"c": 4.302312850952148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345524 | [
"I",
"Ir"
] | [
77,
77,
77,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.046197891235352,
"b": 4.046197891235352,
"c": 4.046197891235352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ir3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD__1g8CiQN4xpuJDGHfXnSc5A5hHqF | [
"Mo",
"Tb"
] | [
65,
42,
42,
42
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.210536956787109,
"b": 4.210536956787109,
"c": 4.210536956787109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345555 | [
"Br",
"Cd"
] | [
48,
35,
35,
35
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.703795909881592,
"b": 4.703795909881592,
"c": 4.703795909881592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_345569 | [
"Cd",
"Hf"
] | [
72,
72,
72,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.410802841186523,
"b": 4.410802841186523,
"c": 4.410802841186523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hf3Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345584 | [
"Cr",
"Br"
] | [
24,
35,
35,
35
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.6118059158325195,
"b": 4.6118059158325195,
"c": 4.6118059158325195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_345602 | [
"O",
"Nb"
] | [
41,
41,
41,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.967771053314209,
"b": 3.967771053314209,
"c": 3.967771053314209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_345619 | [
"Lu",
"Os"
] | [
71,
71,
71,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.483245849609375,
"b": 4.483245849609375,
"c": 4.483245849609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Lu3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345634 | [
"Si",
"Te"
] | [
14,
52,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.70334005355835,
"b": 4.70334005355835,
"c": 4.70334005355835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345668 | [
"Dy",
"Th"
] | [
66,
66,
66,
90
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.0201568603515625,
"b": 5.0201568603515625,
"c": 5.0201568603515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Dy3Th | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345681 | [
"Y",
"Eu"
] | [
63,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.1203179359436035,
"b": 5.1203179359436035,
"c": 5.1203179359436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuY3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DkSF1Ga-0R3T2wuFRKZvkoYAHIMp | [
"P",
"Pt"
] | [
15,
15,
15,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9158966541290283,
"b": 3.9158966541290283,
"c": 3.9158966541290283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | P3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345708 | [
"V",
"Fe"
] | [
23,
26,
26,
26
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.542196035385132,
"b": 3.542196035385132,
"c": 3.542196035385132,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VFe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_345724 | [
"O",
"Yb"
] | [
70,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.355320930480957,
"b": 3.355320930480957,
"c": 3.355320930480957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_345736 | [
"Co",
"Re"
] | [
27,
27,
27,
75
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.5643410682678223,
"b": 3.5643410682678223,
"c": 3.5643410682678223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Co3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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