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_349458 | [
"N",
"Tb"
] | [
65,
65,
65,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.385207176208496,
"b": 4.385207176208496,
"c": 4.385207176208496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tb3N | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349475 | [
"Fe",
"Ag"
] | [
26,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.052355766296387,
"b": 4.052355766296387,
"c": 4.052355766296387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeAg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_PiiapCTF87l5x5xdQh72et7Qpd_0 | [
"Sc",
"Ge"
] | [
21,
21,
21,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.359572410583496,
"b": 4.359572410583496,
"c": 4.359572410583496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sc3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Ys5xS_lOux5qcKHyn86CyW67Gups | [
"Rb",
"La"
] | [
37,
57,
57,
57
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.487522602081299,
"b": 5.487522602081299,
"c": 5.487522602081299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbLa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xH26V6HllhJ0Uebn9JBowWwheUXJ | [
"Rh",
"Cd"
] | [
48,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.943556785583496,
"b": 3.943556785583496,
"c": 3.943556785583496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349539 | [
"Mo",
"La"
] | [
57,
57,
57,
42
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.832403182983398,
"b": 4.832403182983398,
"c": 4.832403182983398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349557 | [
"Cl",
"Re"
] | [
75,
17,
17,
17
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.2896904945373535,
"b": 4.2896904945373535,
"c": 4.2896904945373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_349577 | [
"In",
"Ta"
] | [
73,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.420339107513428,
"b": 4.420339107513428,
"c": 4.420339107513428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaIn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_tt_ihyXJ7roajsf1Pn_zriAxpMcC | [
"C",
"Ni"
] | [
28,
28,
28,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.3546011447906494,
"b": 3.3546011447906494,
"c": 3.3546011447906494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349609 | [
"K",
"Np"
] | [
19,
19,
19,
93
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.105098724365234,
"b": 6.105098724365234,
"c": 6.105098724365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Np | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_tXYfjCiD0OtTVPAWzOb50ZPAtgqP | [
"O",
"As"
] | [
33,
8,
8,
8
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.321136713027954,
"b": 3.321136713027954,
"c": 3.321136713027954,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_349658 | [
"Tc",
"Sn"
] | [
43,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.4234418869018555,
"b": 4.4234418869018555,
"c": 4.4234418869018555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcSn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349673 | [
"B",
"K"
] | [
19,
5,
5,
5
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.835102081298828,
"b": 3.835102081298828,
"c": 3.835102081298828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349687 | [
"Eu",
"Lu"
] | [
63,
71,
71,
71
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.977863788604736,
"b": 4.977863788604736,
"c": 4.977863788604736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuLu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349699 | [
"Gd",
"Ac"
] | [
89,
64,
64,
64
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.194045066833496,
"b": 5.194045066833496,
"c": 5.194045066833496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcGd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_mVoY6m-aMJ1dQJ8FVAj9tXci7dDT | [
"S",
"Y"
] | [
39,
16,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.211848735809326,
"b": 4.211848735809326,
"c": 4.211848735809326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_349745 | [
"Fe",
"Ta"
] | [
73,
73,
73,
26
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.070115089416504,
"b": 4.070115089416504,
"c": 4.070115089416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ta3Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349762 | [
"Ru",
"In"
] | [
49,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9479010105133057,
"b": 3.9479010105133057,
"c": 3.9479010105133057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349780 | [
"Te",
"Th"
] | [
90,
90,
90,
52
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.905128002166748,
"b": 4.905128002166748,
"c": 4.905128002166748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Th3Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349797 | [
"I",
"Au"
] | [
79,
53,
53,
53
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.998456001281738,
"b": 4.998456001281738,
"c": 4.998456001281738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AuI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_349813 | [
"Cu",
"Ag"
] | [
29,
29,
29,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.6994190216064453,
"b": 3.6994190216064453,
"c": 3.6994190216064453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cu3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349828 | [
"P",
"Sc"
] | [
21,
15,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9926130771636963,
"b": 3.9926130771636963,
"c": 3.9926130771636963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349843 | [
"P",
"Os"
] | [
15,
15,
15,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.825875997543335,
"b": 3.825875997543335,
"c": 3.825875997543335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | P3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wnxhELN1fLDwHh9tmxqxI6866c7v | [
"N",
"Si"
] | [
14,
14,
14,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.6812498569488525,
"b": 3.6812498569488525,
"c": 3.6812498569488525,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Si3N | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349895 | [
"V",
"Tc"
] | [
23,
43,
43,
43
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.838275909423828,
"b": 3.838275909423828,
"c": 3.838275909423828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_n3TpD7JFKYrhnQhSqdZ5js1zVMdC | [
"F",
"Cr"
] | [
24,
24,
24,
9
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.555011034011841,
"b": 3.555011034011841,
"c": 3.555011034011841,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cr3F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_349928 | [
"B",
"Fe"
] | [
26,
5,
5,
5
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 2.9991509914398193,
"b": 2.9991509914398193,
"c": 2.9991509914398193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_D18aLB0ufzSj1LCOb0RspGAsuD4v | [
"Zn",
"Eu"
] | [
63,
63,
63,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.096612930297852,
"b": 5.096612930297852,
"c": 5.096612930297852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349999 | [
"Li",
"O",
"As"
] | [
3,
33,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.9270285367965698
],
[
0,
0,
0.5118918418884277
],
[
0,
0.5,
0.6588833332061768
],
[
0.5,
0,
0.6588833332061768
],
[
0,
0,
0.14331170916557312
]
] | {
"a": 3.4328010082244873,
"b": 3.4328010082244873,
"c": 4.530195236206055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | LiAsO3 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_350007 | [
"O",
"Hg",
"Bi"
] | [
80,
83,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.218268871307373,
"b": 4.218268871307373,
"c": 4.218268871307373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgBiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_679740 | [
"O",
"Sc",
"Pr"
] | [
59,
21,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.019358158111572,
"b": 4.019358158111572,
"c": 4.019358158111572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_UyouTb4aOLeRut7y-2Xr8MbNXa0Y | [
"O",
"Sm",
"Er"
] | [
62,
68,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.227949142456055,
"b": 4.227949142456055,
"c": 4.227949142456055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmErO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350074 | [
"O",
"Si",
"Ba"
] | [
56,
14,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.03084046021103859
],
[
0.5,
0.5,
0.5132443904876709
],
[
0,
0.5,
0.5943611264228821
],
[
0.5,
0,
0.5943611264228821
],
[
0.5,
0.5,
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]
] | {
"a": 3.5922086238861084,
"b": 3.5922086238861084,
"c": 4.734041213989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | BaSiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:NOMAD_UVYB1Vt46DEB7O1uCvmHQHnA1LUT | [
"O",
"Zn",
"Th"
] | [
90,
30,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8289623260498047,
"b": 3.8289623260498047,
"c": 3.8289623260498047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThZnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352161 | [
"O",
"W",
"Bi"
] | [
83,
74,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.019408226013184,
"b": 4.019408226013184,
"c": 4.019408226013184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ULBx245tRgaZia8tIbUh6LuekKNP | [
"O",
"Ti",
"Ni"
] | [
22,
28,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.590818166732788,
"b": 3.590818166732788,
"c": 3.590818166732788,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiNiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350141 | [
"O",
"Nd",
"Pa"
] | [
60,
91,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.452342987060547,
"b": 4.452342987060547,
"c": 4.452342987060547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdPaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351094 | [
"O",
"Ti",
"Mn"
] | [
22,
25,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.729243278503418,
"b": 3.729243278503418,
"c": 3.729243278503418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiMnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351689 | [
"O",
"Tc",
"Tb"
] | [
65,
43,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9338629245758057,
"b": 3.9338629245758057,
"c": 3.9338629245758057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbTcO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350209 | [
"O",
"Al",
"Pt"
] | [
13,
78,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.67118501663208,
"b": 3.67118501663208,
"c": 3.67118501663208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350285 | [
"O",
"Pm",
"Dy"
] | [
61,
66,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.2769551277160645,
"b": 4.2769551277160645,
"c": 4.2769551277160645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmDyO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_9dGsXMf2xUncyYRwfmUJOXW-zGMX | [
"O",
"Mn",
"In"
] | [
25,
49,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8180294036865234,
"b": 3.8180294036865234,
"c": 3.8180294036865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnInO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_679968 | [
"O",
"Ba",
"Lu"
] | [
56,
71,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.286123275756836,
"b": 4.286123275756836,
"c": 4.286123275756836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaLuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_cNgvqU_zRYIrHtP1jJav5Ogt2kre | [
"O",
"As",
"Er"
] | [
68,
33,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.979728937149048,
"b": 3.979728937149048,
"c": 3.979728937149048,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErAsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350433 | [
"O",
"Sm",
"Tb"
] | [
65,
62,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5053057074546814
],
[
0,
0,
0.9193395376205444
],
[
0,
0.5,
0.6855072975158691
],
[
0.5,
0,
0.6855072975158691
],
[
0.5,
0.5,
0.10434264689683914
]
] | {
"a": 3.889986753463745,
"b": 3.889986753463745,
"c": 5.358499050140381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | TbSmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_uwxwQnM_-1rOqYJ1Cu7opnHPSCmZ | [
"O",
"V",
"Mo"
] | [
23,
42,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.798511028289795,
"b": 3.798511028289795,
"c": 3.798511028289795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_5sSclJ2hAdl7U6RoBX7i6me5MsNI | [
"O",
"Fe",
"Er"
] | [
68,
26,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.807746648788452,
"b": 3.807746648788452,
"c": 3.807746648788452,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErFeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350503 | [
"O",
"Ce",
"Pb"
] | [
58,
82,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.178573131561279,
"b": 4.178573131561279,
"c": 4.178573131561279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CePbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350536 | [
"O",
"Tb",
"Hg"
] | [
65,
80,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.186118125915527,
"b": 4.186118125915527,
"c": 4.186118125915527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbHgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350556 | [
"O",
"Fe",
"Sn"
] | [
26,
26,
50,
50,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0.03684287890791893,
0
],
[
0,
0.5368428826332092,
0
],
[
0.5,
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0.5
],
[
0,
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0.5
],
[
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0
],
[
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0.1590852439403534,
0
],
[
0.5,
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0.5
],
[
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0.6590852737426758,
0
],
[
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0.6590852737426758,
0
],
[
0,
0.4223106801509857,
0.5
]
] | {
"a": 6.01489782333374,
"b": 6.688837051391602,
"c": 3.4740149974823,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | FeSnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350574 | [
"O",
"Er",
"Pa"
] | [
68,
91,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.240427017211914,
"b": 4.240427017211914,
"c": 4.240427017211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErPaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354361 | [
"O",
"Nd",
"Pu"
] | [
60,
94,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.389551162719727,
"b": 4.389551162719727,
"c": 4.389551162719727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdPuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ddy4A8x9VKIenHY8rwGFGOKiwZIF | [
"O",
"Hf",
"Ta"
] | [
72,
73,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9839465618133545,
"b": 3.9839465618133545,
"c": 3.9839465618133545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfTaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_7i8DfHTuS7BLOOfLU8gjClqTIxJi | [
"O",
"Mo",
"Dy"
] | [
66,
42,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.982130765914917,
"b": 3.982130765914917,
"c": 3.982130765914917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350680 | [
"O",
"Sr",
"Np"
] | [
38,
93,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9680279493331909
],
[
0.5,
0.5,
0.5678529143333435
],
[
0,
0.5,
0.6423301100730896
],
[
0.5,
0,
0.6423301100730896
],
[
0.5,
0.5,
0.0794559195637703
]
] | {
"a": 4.388955116271973,
"b": 4.388955116271973,
"c": 4.507153034210205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | SrNpO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350738 | [
"O",
"Zr",
"Ag"
] | [
40,
40,
47,
47,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0.9724770784378052,
0.5
],
[
0,
0.47247710824012756,
0.5
],
[
0.5,
0.580780029296875,
0
],
[
0,
0.0807800218462944,
0
],
[
0.22371438145637512,
0.18535618484020233,
0.5
],
[
0.7762856483459473,
0.18535618484020233,
0.5
],
[
0.5,
0.969032347202301,
0
],
[
0.7237143516540527,
0.6853561997413635,
0.5
],
[
0.2762856185436249,
0.6853561997413635,
0.5
],
[
0,
0.469032347202301,
0
]
] | {
"a": 5.8120903968811035,
"b": 6.031889915466309,
"c": 4.12484884262085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | ZrAgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_X669mOZ28pi3uMb452L4hH0Kl_j4 | [
"O",
"V",
"Ag"
] | [
23,
47,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8087098598480225,
"b": 3.8087098598480225,
"c": 3.8087098598480225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VAgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350771 | [
"O",
"Mg",
"Gd"
] | [
64,
12,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9610190391540527
],
[
0.5,
0.5,
0.5697980523109436
],
[
0,
0.5,
0.6395576596260071
],
[
0.5,
0,
0.6395576596260071
],
[
0.5,
0.5,
0.09006821364164352
]
] | {
"a": 3.851296901702881,
"b": 3.851296901702881,
"c": 4.059368133544922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | GdMgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350724 | [
"O",
"Ta",
"Pt"
] | [
73,
78,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9700069427490234,
"b": 3.9700069427490234,
"c": 3.9700069427490234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350811 | [
"O",
"Y",
"Pd"
] | [
39,
46,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.9458680152893066,
"b": 3.9458680152893066,
"c": 3.9458680152893066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YPdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_sub6xju3k8TjcbOf15e5lvs53amt | [
"O",
"Co",
"Re"
] | [
27,
75,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.663450002670288,
"b": 3.663450002670288,
"c": 3.663450002670288,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoReO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350850 | [
"O",
"Ca",
"Dy"
] | [
20,
66,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.082122802734375,
"b": 4.082122802734375,
"c": 4.082122802734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaDyO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350883 | [
"O",
"Na",
"Er"
] | [
11,
68,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.9395449161529541
],
[
0,
0,
0.5687695741653442
],
[
0,
0.5,
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],
[
0.5,
0,
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],
[
0,
0,
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]
] | {
"a": 4.245145797729492,
"b": 4.245145797729492,
"c": 4.425483226776123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | NaErO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350887 | [
"O",
"Cd",
"Pt"
] | [
48,
48,
78,
78,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5205556154251099,
0.5,
0
],
[
0.020555630326271057,
0,
0
],
[
0.02511885017156601,
0.5,
0.5
],
[
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0,
0.5
],
[
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0.19860869646072388,
0.5
],
[
0.18992356956005096,
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0.5
],
[
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0.5,
0
],
[
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0.6986086964607239,
0.5
],
[
0.6899235844612122,
0.3013913035392761,
0.5
],
[
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0,
0
]
] | {
"a": 5.1635541915893555,
"b": 5.953978061676025,
"c": 3.9490609169006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CdPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350889 | [
"O",
"Mg",
"Sb"
] | [
12,
51,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8485260009765625,
"b": 3.8485260009765625,
"c": 3.8485260009765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgSbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350910 | [
"O",
"Cr",
"Pa"
] | [
91,
24,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.6108741164207458
],
[
0,
0,
0.8367109298706055
],
[
0.5,
0,
0.66790771484375
],
[
0,
0.5,
0.66790771484375
],
[
0.5,
0.5,
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]
] | {
"a": 4.437757968902588,
"b": 4.437757968902588,
"c": 4.287299156188965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | PaCrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_mrwX9NXvuQPIvuChw2PL4LAs0eJY | [
"O",
"Nb",
"Tm"
] | [
69,
41,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.016404151916504,
"b": 4.016404151916504,
"c": 4.016404151916504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmNbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_sxPkAZsJaWiLQUGcydbWSxJ-vo7- | [
"O",
"Si",
"Rb"
] | [
37,
14,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.7383556365966797,
"b": 3.7383556365966797,
"c": 3.7383556365966797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbSiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_353020 | [
"O",
"Lu",
"Hg"
] | [
71,
80,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.169239044189453,
"b": 4.169239044189453,
"c": 4.169239044189453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuHgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_PhoVWSAnzx2FgccjHONC9T9s1G_u | [
"O",
"La",
"Er"
] | [
57,
68,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.253754615783691,
"b": 4.253754615783691,
"c": 4.253754615783691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaErO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351033 | [
"O",
"Mg",
"Ag"
] | [
12,
47,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8654301166534424,
"b": 3.8654301166534424,
"c": 3.8654301166534424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgAgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350257 | [
"O",
"Mo",
"Te"
] | [
52,
42,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.000103950500488,
"b": 4.000103950500488,
"c": 4.000103950500488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TeMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353951 | [
"O",
"Tc",
"Th"
] | [
90,
43,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.977483034133911,
"b": 3.977483034133911,
"c": 3.977483034133911,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThTcO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_HgUbU_ED0aHbxFN-0SRQs2DHAxEG | [
"O",
"Ru",
"Tm"
] | [
69,
44,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.897444486618042,
"b": 3.897444486618042,
"c": 3.897444486618042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_YMKtcwQJsm-nJeEfWVbZSGBG-zYp | [
"O",
"Al",
"Nb"
] | [
41,
13,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.6419456005096436,
"b": 3.6419456005096436,
"c": 3.6419456005096436,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbAlO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_KRzL_RpPEj03qxi229RNlo547EpH | [
"O",
"Gd",
"Ac"
] | [
89,
64,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.372660160064697,
"b": 4.372660160064697,
"c": 4.372660160064697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcGdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351185 | [
"O",
"Mo",
"Tc"
] | [
43,
42,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.901916027069092,
"b": 3.901916027069092,
"c": 3.901916027069092,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352820 | [
"O",
"Sc",
"Np"
] | [
93,
21,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.029368877410889,
"b": 4.029368877410889,
"c": 4.029368877410889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350345 | [
"O",
"Cd",
"In"
] | [
48,
49,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.106260776519775,
"b": 4.106260776519775,
"c": 4.106260776519775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdInO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351302 | [
"O",
"Cu",
"Ge"
] | [
29,
32,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.6980481147766113,
"b": 3.6980481147766113,
"c": 3.6980481147766113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CuGeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351391 | [
"O",
"V",
"Rh"
] | [
23,
45,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.761915922164917,
"b": 3.761915922164917,
"c": 3.761915922164917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VRhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351411 | [
"O",
"Ge",
"Au"
] | [
32,
79,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.774401903152466,
"b": 3.774401903152466,
"c": 3.774401903152466,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GeAuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351444 | [
"O",
"Zn",
"Dy"
] | [
66,
30,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9698938727378845
],
[
0.5,
0.5,
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],
[
0,
0.5,
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],
[
0.5,
0,
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],
[
0.5,
0.5,
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]
] | {
"a": 3.7862119674682617,
"b": 3.7862119674682617,
"c": 4.111326217651367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | DyZnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355293 | [
"O",
"Mo",
"Gd"
] | [
64,
42,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9490458965301514,
"b": 3.9490458965301514,
"c": 3.9490458965301514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ZdOSgza0q1shVSwJFpiiAXswO4YJ | [
"O",
"V",
"Pa"
] | [
91,
23,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.92706561088562,
"b": 3.92706561088562,
"c": 3.92706561088562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaVO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351550 | [
"Li",
"O",
"Ga"
] | [
3,
31,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.524301052093506,
"b": 3.524301052093506,
"c": 3.524301052093506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiGaO3 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:NOMAD_ySxWHaIvjeuefvNS5pUqbSQuh3_b | [
"O",
"Cr",
"Pu"
] | [
94,
24,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.8672261238098145,
"b": 3.8672261238098145,
"c": 3.8672261238098145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuCrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355261 | [
"B",
"O",
"Fe"
] | [
26,
5,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.3219199180603027,
"b": 3.3219199180603027,
"c": 3.3219199180603027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeBO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351590 | [
"O",
"V",
"Cu"
] | [
23,
29,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5490624308586121
],
[
0,
0,
0.9483329653739929
],
[
0,
0.5,
0.6370242834091187
],
[
0.5,
0,
0.6370242834091187
],
[
0.5,
0.5,
0.12855622172355652
]
] | {
"a": 3.670742988586426,
"b": 3.670742988586426,
"c": 3.9744479656219482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | VCuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_oT-eVvgm7hr10aSOPxvSgPjQmYI_ | [
"O",
"Zn",
"Tm"
] | [
69,
30,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.78615140914917,
"b": 3.78615140914917,
"c": 3.78615140914917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmZnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_gP1tf8WUiOpHBblLRzmN6IbKIHrT | [
"O",
"Sr",
"Bi"
] | [
38,
83,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.327254772186279,
"b": 4.327254772186279,
"c": 4.327254772186279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrBiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351717 | [
"O",
"Mg",
"Zr"
] | [
12,
12,
40,
40,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0.6199431419372559,
0
],
[
0,
0.11994317173957825,
0
],
[
0.5,
0.9924303889274597,
0.5
],
[
0,
0.4924303889274597,
0.5
],
[
0.21663348376750946,
0.1769048571586609,
0.5
],
[
0.7833665013313293,
0.1769048571586609,
0.5
],
[
0.5,
0.9268183708190918,
0
],
[
0.7166334986686707,
0.6769048571586609,
0.5
],
[
0.28336650133132935,
0.6769048571586609,
0.5
],
[
0,
0.4268183708190918,
0
]
] | {
"a": 5.747737407684326,
"b": 6.255547523498535,
"c": 3.943640947341919,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgZrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_Gg_-cVo1gEqplQ4EG0YLvc4AqfH6 | [
"O",
"Er",
"Bi"
] | [
68,
83,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.252613544464111,
"b": 4.252613544464111,
"c": 4.252613544464111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErBiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351779 | [
"O",
"In",
"Te"
] | [
49,
52,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.1459879875183105,
"b": 4.1459879875183105,
"c": 4.1459879875183105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InTeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_r2ez2pznlROx_aol3bcn5Ybm3oqQ | [
"O",
"Rh",
"Ta"
] | [
73,
45,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8745577335357666,
"b": 3.8745577335357666,
"c": 3.8745577335357666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaRhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354538 | [
"O",
"Ti",
"Hf"
] | [
72,
22,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.832577705383301,
"b": 3.832577705383301,
"c": 3.832577705383301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfTiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_kCHNeY98BAVceN9Yu2TWP9SsizCR | [
"B",
"O",
"Lu"
] | [
71,
5,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.404184341430664,
"b": 3.404184341430664,
"c": 3.404184341430664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuBO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_v_QeRqSHaQA5Ja2I4kl_LqIfreWi | [
"O",
"Sr",
"Sm"
] | [
38,
62,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.372522830963135,
"b": 4.372522830963135,
"c": 4.372522830963135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrSmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351961 | [
"O",
"Tm",
"Hf"
] | [
69,
72,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.9180344939231873
],
[
0,
0,
0.5389103293418884
],
[
0,
0.5,
0.6790773272514343
],
[
0.5,
0,
0.6790773272514343
],
[
0,
0,
0.08490121364593506
]
] | {
"a": 3.994147777557373,
"b": 3.994147777557373,
"c": 4.307005882263184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | TmHfO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351984 | [
"O",
"Nb",
"Pu"
] | [
94,
41,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.072096824645996,
"b": 4.072096824645996,
"c": 4.072096824645996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuNbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
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