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_352002 | [
"O",
"Zr",
"Pa"
] | [
40,
91,
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": 4.146814823150635,
"b": 4.146814823150635,
"c": 4.146814823150635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrPaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_r6XdoXJ9CKofM_WRDFpT1JG2aGfT | [
"O",
"Nb",
"Te"
] | [
41,
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": 4.0745038986206055,
"b": 4.0745038986206055,
"c": 4.0745038986206055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbTeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350835 | [
"O",
"Ru",
"W"
] | [
44,
74,
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": 3.886167049407959,
"b": 3.886167049407959,
"c": 3.886167049407959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RuWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_yvkEEVdQFazIi7bo1cbO7bYrUF2H | [
"O",
"Co",
"Ga"
] | [
31,
27,
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": 3.660675525665283,
"b": 3.660675525665283,
"c": 3.660675525665283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaCoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1712324 | [
"O",
"Mn",
"Tm"
] | [
69,
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": 3.8008875846862793,
"b": 3.8008875846862793,
"c": 3.8008875846862793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmMnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352170 | [
"O",
"Sc",
"Th"
] | [
90,
21,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9356430768966675
],
[
0.5,
0.5,
0.5434199571609497
],
[
0,
0.5,
0.6682819128036499
],
[
0.5,
0,
0.6682819128036499
],
[
0.5,
0.5,
0.08437398821115494
]
] | {
"a": 4.099674224853516,
"b": 4.099674224853516,
"c": 4.2965850830078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | ThScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723880 | [
"O",
"Nd",
"Hf"
] | [
60,
72,
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": 4.086286544799805,
"b": 4.086286544799805,
"c": 4.086286544799805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdHfO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352206 | [
"O",
"Pr",
"Pt"
] | [
59,
78,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9882952570915222
],
[
0.5,
0.5,
0.560090184211731
],
[
0,
0.5,
0.642802894115448
],
[
0.5,
0,
0.642802894115448
],
[
0.5,
0.5,
0.06601178646087646
]
] | {
"a": 3.9723010063171387,
"b": 3.9723010063171387,
"c": 4.331499099731445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | PrPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_AOHqAqc3nZeZIy_erhwdAtY-PtjZ | [
"O",
"Ni",
"Ge"
] | [
28,
32,
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": 3.6762006282806396,
"b": 3.6762006282806396,
"c": 3.6762006282806396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NiGeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_AkSmski4J8cxywE9vm2XLF0suECj | [
"O",
"Yb",
"Pa"
] | [
70,
91,
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": 4.137255668640137,
"b": 4.137255668640137,
"c": 4.137255668640137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbPaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_HOepL3iZWiBpG5GKKA9X0X7Qahbu | [
"O",
"Ge",
"Tc"
] | [
43,
32,
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": 3.7738213539123535,
"b": 3.7738213539123535,
"c": 3.7738213539123535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcGeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_3KZndyT2II3hV-97Dv3dRUn7YLf5 | [
"O",
"Cr",
"Mn"
] | [
25,
24,
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": 3.7299418449401855,
"b": 3.7299418449401855,
"c": 3.7299418449401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnCrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352382 | [
"O",
"Cr",
"Ta"
] | [
73,
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": 3.781203031539917,
"b": 3.781203031539917,
"c": 3.781203031539917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaCrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_rTVgIhNWizUmn8io9sLaSAKRSZZ3 | [
"O",
"Sm",
"Ac"
] | [
89,
62,
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": 4.433511734008789,
"b": 4.433511734008789,
"c": 4.433511734008789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcSmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_AjcaOg3uWgcRiBECZeJ0G4FoxZ_T | [
"O",
"Ce",
"Er"
] | [
58,
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": 4.252366542816162,
"b": 4.252366542816162,
"c": 4.252366542816162,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeErO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352501 | [
"O",
"Ru",
"Ir"
] | [
77,
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": 3.8650569915771484,
"b": 3.8650569915771484,
"c": 3.8650569915771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_CxWmalWTY_DctcHLx9BgSM4cwExC | [
"O",
"K",
"Sb"
] | [
19,
51,
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": 3.986637830734253,
"b": 3.986637830734253,
"c": 3.986637830734253,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KSbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352634 | [
"O",
"Ni",
"In"
] | [
49,
28,
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": 3.694622039794922,
"b": 3.694622039794922,
"c": 3.694622039794922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InNiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_TmNvj1tWDW8t6Qva5RP-lNATfYoR | [
"O",
"Pt",
"Hg"
] | [
80,
78,
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": 4.027272701263428,
"b": 4.027272701263428,
"c": 4.027272701263428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352704 | [
"O",
"Pb",
"Pa"
] | [
91,
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": 4.252924919128418,
"b": 4.252924919128418,
"c": 4.252924919128418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaPbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352722 | [
"O",
"Yb",
"U"
] | [
70,
92,
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": 4.135601043701172,
"b": 4.135601043701172,
"c": 4.135601043701172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbUO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352739 | [
"O",
"V",
"Re"
] | [
23,
23,
75,
75,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0.6041808128356934,
0.5
],
[
0,
0.10418079048395157,
0.5
],
[
0.5,
0.9583284854888916,
0
],
[
0,
0.4583284854888916,
0
],
[
0.23469384014606476,
0.1876215636730194,
0
],
[
0.7653061747550964,
0.1876215636730194,
0
],
[
0.5,
0.9552310109138489,
0.5
],
[
0.7346938252449036,
0.6876215934753418,
0
],
[
0.26530617475509644,
0.6876215934753418,
0
],
[
0,
0.4552309811115265,
0.5
]
] | {
"a": 5.3252482414245605,
"b": 5.9940185546875,
"c": 3.864619016647339,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | VReO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350880 | [
"O",
"Tl",
"Pb"
] | [
81,
82,
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": 4.245217800140381,
"b": 4.245217800140381,
"c": 4.245217800140381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlPbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_Xk8bm8njF3acFtO0Azq6y3I7LTUS | [
"O",
"Sb",
"Gd"
] | [
64,
51,
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": 4.205376625061035,
"b": 4.205376625061035,
"c": 4.205376625061035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdSbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352844 | [
"O",
"Tm",
"Np"
] | [
69,
93,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5273489356040955
],
[
0,
0,
0.948569118976593
],
[
0,
0.5,
0.66788250207901
],
[
0.5,
0,
0.66788250207901
],
[
0.5,
0.5,
0.08831585198640823
]
] | {
"a": 4.0259108543396,
"b": 4.0259108543396,
"c": 4.783626079559326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | TmNpO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_5q_Zf1GOiP9tDVuG4AX4NYpjk_aI | [
"O",
"Mn",
"Ir"
] | [
25,
77,
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": 3.719982385635376,
"b": 3.719982385635376,
"c": 3.719982385635376,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnIrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355021 | [
"O",
"Ru",
"Pd"
] | [
46,
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": 3.8466920852661133,
"b": 3.8466920852661133,
"c": 3.8466920852661133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PdRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352920 | [
"O",
"Te",
"Eu"
] | [
63,
52,
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": 4.1897149085998535,
"b": 4.1897149085998535,
"c": 4.1897149085998535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuTeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_TeiivezDVhxW8goUdeX6ATVhFxsB | [
"O",
"Hf",
"W"
] | [
72,
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": 3.933743715286255,
"b": 3.933743715286255,
"c": 3.933743715286255,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_zJxVNEBeZld4GAVslYLBp8fcZ-xz | [
"O",
"Cd",
"Ac"
] | [
89,
48,
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": 4.183631420135498,
"b": 4.183631420135498,
"c": 4.183631420135498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcCdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352984 | [
"O",
"Ti",
"As"
] | [
22,
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": 3.847338914871216,
"b": 3.847338914871216,
"c": 3.847338914871216,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiAsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_dFKcAnNxb-WVFRZ-IbS4eG50bIY9 | [
"O",
"Rb"
] | [
37,
37,
8,
8,
8
] | 5 | 2 | [
[
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": 4.587285995483398,
"b": 4.587285995483398,
"c": 4.587285995483398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353845 | [
"O",
"Ti",
"Nb"
] | [
22,
41,
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": 3.8477659225463867,
"b": 3.8477659225463867,
"c": 3.8477659225463867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiNbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353053 | [
"O",
"Ag",
"Cd"
] | [
48,
47,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.9597219228744507
],
[
0,
0,
0.5577279925346375
],
[
0,
0.5,
0.655444324016571
],
[
0.5,
0,
0.655444324016571
],
[
0,
0,
0.0716647133231163
]
] | {
"a": 3.970566987991333,
"b": 3.970566987991333,
"c": 4.1694159507751465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | CdAgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352578 | [
"O",
"Al",
"Y"
] | [
39,
13,
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": 3.6951711177825928,
"b": 3.6951711177825928,
"c": 3.6951711177825928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YAlO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353117 | [
"O",
"Ca",
"Lu"
] | [
20,
71,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9192938804626465
],
[
0.5,
0.5,
0.5672416090965271
],
[
0,
0.5,
0.6649642586708069
],
[
0.5,
0,
0.6649642586708069
],
[
0.5,
0.5,
0.08353707194328308
]
] | {
"a": 4.168656826019287,
"b": 4.168656826019287,
"c": 4.40235710144043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | CaLuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353145 | [
"O",
"Mn",
"Co"
] | [
25,
27,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.8391562700271606
],
[
0,
0,
0.535576581954956
],
[
0,
0.5,
0.6911531090736389
],
[
0.5,
0,
0.6911531090736389
],
[
0,
0,
0.142958864569664
]
] | {
"a": 3.7668960094451904,
"b": 3.7668960094451904,
"c": 4.309841156005859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | MnCoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350776 | [
"O",
"Mo",
"Pt"
] | [
42,
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": 3.9080049991607666,
"b": 3.9080049991607666,
"c": 3.9080049991607666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MoPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353202 | [
"O",
"As",
"Os"
] | [
33,
76,
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": 3.871103048324585,
"b": 3.871103048324585,
"c": 3.871103048324585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AsOsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353248 | [
"O",
"Na",
"Np"
] | [
11,
93,
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": 3.963892936706543,
"b": 3.963892936706543,
"c": 3.963892936706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NaNpO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353318 | [
"O",
"Ag",
"Tb"
] | [
65,
47,
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": 4.004502296447754,
"b": 4.004502296447754,
"c": 4.004502296447754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbAgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353331 | [
"O",
"Na",
"Ac"
] | [
11,
89,
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": 4.089550018310547,
"b": 4.089550018310547,
"c": 4.089550018310547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NaAcO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353347 | [
"O",
"Tc",
"Ru"
] | [
43,
44,
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": 3.876185894012451,
"b": 3.876185894012451,
"c": 3.876185894012451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353360 | [
"O",
"Mo",
"Pm"
] | [
61,
42,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.9782046675682068
],
[
0,
0,
0.5974233746528625
],
[
0.5,
0,
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],
[
0,
0.5,
0.6118384599685669
],
[
0,
0,
0.10069599747657776
]
] | {
"a": 4.014301776885986,
"b": 4.014301776885986,
"c": 4.011777877807617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | PmMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353382 | [
"O",
"Mn",
"Ir"
] | [
25,
77,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.8936727643013
],
[
0,
0,
0.5768851637840271
],
[
0.5,
0,
0.672742486000061
],
[
0,
0.5,
0.672742486000061
],
[
0,
0,
0.08395896106958389
]
] | {
"a": 4.013882160186768,
"b": 4.013882160186768,
"c": 3.8475940227508545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | MnIrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_mPmoobMf1Z-UiI7h0tPy3yBQqsHQ | [
"O",
"Fe",
"Pa"
] | [
91,
26,
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": 3.8717727661132812,
"b": 3.8717727661132812,
"c": 3.8717727661132812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaFeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353424 | [
"O",
"Mg",
"Yb"
] | [
70,
12,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.02926499955356121
],
[
0.5,
0.5,
0.5770506262779236
],
[
0,
0.5,
0.6059532165527344
],
[
0.5,
0,
0.6059532165527344
],
[
0.5,
0.5,
0.08177944272756577
]
] | {
"a": 3.8369460105895996,
"b": 3.8369460105895996,
"c": 3.8633179664611816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | YbMgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_eQqs4G2xly9J-nZBIvz_DnKq5_vF | [
"O",
"Te",
"U"
] | [
92,
52,
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": 4.255462169647217,
"b": 4.255462169647217,
"c": 4.255462169647217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UTeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352409 | [
"O",
"Ta",
"Ir"
] | [
73,
77,
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": 3.9140260219573975,
"b": 3.9140260219573975,
"c": 3.9140260219573975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaIrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353478 | [
"O",
"Mg",
"Ta"
] | [
12,
73,
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": 3.6653265953063965,
"b": 3.6653265953063965,
"c": 3.6653265953063965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgTaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353570 | [
"O",
"Sc",
"Sm"
] | [
62,
21,
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": 3.993645668029785,
"b": 3.993645668029785,
"c": 3.993645668029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354874 | [
"O",
"W",
"Au"
] | [
74,
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": 3.9279348850250244,
"b": 3.9279348850250244,
"c": 3.9279348850250244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | WAuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_0NLtCNsGS1jovFR5h2i7tPdMz7lo | [
"O",
"Pm",
"Yb"
] | [
70,
61,
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": 4.122361183166504,
"b": 4.122361183166504,
"c": 4.122361183166504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbPmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350126 | [
"Be",
"O",
"Sc"
] | [
21,
4,
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": 3.43605899810791,
"b": 3.43605899810791,
"c": 3.43605899810791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScBeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353651 | [
"O",
"As",
"Cs"
] | [
55,
55,
33,
33,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0.9845635294914246,
0.5
],
[
0,
0.48456352949142456,
0.5
],
[
0.5,
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0
],
[
0,
0.9310333132743835,
0
],
[
0.19776920974254608,
0.8127901554107666,
0
],
[
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0
],
[
0.5,
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0.5
],
[
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0.3127901256084442,
0
],
[
0.3022307753562927,
0.3127901256084442,
0
],
[
0,
0.06682821363210678,
0.5
]
] | {
"a": 7.214652061462402,
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"c": 3.2133169174194336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CsAsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_s_93rvK5pqYMaJLQvkrBArRX3S6F | [
"O",
"Rh",
"Ac"
] | [
89,
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
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[
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] | {
"a": 4.024478912353516,
"b": 4.024478912353516,
"c": 4.024478912353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcRhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ws4qxtDQIdDerCya-U_5n1KDFgnE | [
"O",
"Ce",
"Au"
] | [
58,
79,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
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[
0,
0,
0.5
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[
0.5,
0,
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[
0,
0.5,
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] | {
"a": 4.137639999389648,
"b": 4.137639999389648,
"c": 4.137639999389648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeAuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_351821 | [
"O",
"Y",
"Ho"
] | [
39,
67,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
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[
0,
0.5,
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] | {
"a": 4.240322113037109,
"b": 4.240322113037109,
"c": 4.240322113037109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YHoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353735 | [
"O",
"Y",
"Ce"
] | [
58,
39,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
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] | {
"a": 4.3003249168396,
"b": 4.3003249168396,
"c": 4.3003249168396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeYO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_RsCMElLia0bylcBiaNYcruQCbqjd | [
"O",
"Pd",
"Sn"
] | [
50,
46,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
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]
] | {
"a": 3.979295015335083,
"b": 3.979295015335083,
"c": 3.979295015335083,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnPdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ijIgn-g7digenBxGUd_cxdbcDSC2 | [
"O",
"Nb",
"Pm"
] | [
61,
41,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
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]
] | {
"a": 4.040184497833252,
"b": 4.040184497833252,
"c": 4.040184497833252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmNbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_680519 | [
"O",
"Ge",
"Ce"
] | [
58,
32,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
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]
] | {
"a": 3.9525671005249023,
"b": 3.9525671005249023,
"c": 3.9525671005249023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeGeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_23kfpjUyngESubRoecXAcYXufP-p | [
"O",
"Ag",
"Bi"
] | [
47,
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
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[
0.5,
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]
] | {
"a": 4.067258358001709,
"b": 4.067258358001709,
"c": 4.067258358001709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgBiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353894 | [
"Be",
"O",
"Cs"
] | [
55,
4,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.5
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[
0.5,
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0.5
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[
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]
] | {
"a": 3.80019211769104,
"b": 3.80019211769104,
"c": 3.80019211769104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsBeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352055 | [
"Li",
"O",
"Nb"
] | [
3,
41,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
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[
0.5,
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[
0,
0.5,
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]
] | {
"a": 3.437221050262451,
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"c": 3.437221050262451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiNbO3 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_353927 | [
"O",
"Cd",
"Sn"
] | [
48,
48,
50,
50,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
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],
[
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[
0.5,
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[
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[
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[
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[
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],
[
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0.5
],
[
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]
] | {
"a": 5.730471611022949,
"b": 5.8843770027160645,
"c": 4.010525226593018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | CdSnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_zFSka8JdN78MKRyvh5UrPKfY3aFb | [
"O",
"Y",
"Pu"
] | [
39,
94,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
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[
0,
0.5,
0.5
],
[
0.5,
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0.5
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[
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]
] | {
"a": 4.289777755737305,
"b": 4.289777755737305,
"c": 4.289777755737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YPuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353963 | [
"O",
"Y",
"Tm"
] | [
39,
69,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
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],
[
0,
0,
0.5
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[
0.5,
0,
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[
0,
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]
] | {
"a": 4.191592216491699,
"b": 4.191592216491699,
"c": 4.191592216491699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YTmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_dimC8ED8zWLRaYCcRm6_b6aBH2SH | [
"O",
"Nb",
"Np"
] | [
93,
41,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
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],
[
0,
0,
0.5
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[
0.5,
0,
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[
0,
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]
] | {
"a": 4.056945323944092,
"b": 4.056945323944092,
"c": 4.056945323944092,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpNbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354068 | [
"O",
"Rh",
"Bi"
] | [
83,
45,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9752646088600159
],
[
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": 3.923090934753418,
"b": 3.923090934753418,
"c": 4.192215919494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | BiRhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354172 | [
"O",
"Zn",
"Pu"
] | [
94,
30,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.5
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[
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[
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]
] | {
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"b": 3.861510992050171,
"c": 3.861510992050171,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuZnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354095 | [
"O",
"Co"
] | [
27,
27,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
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]
] | {
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"b": 3.7229199409484863,
"c": 3.535435914993286,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Co2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_q56D9Fj41tsaNN5Kd2adnd1uxKsP | [
"O",
"Tc",
"Sb"
] | [
43,
51,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
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],
[
0,
0.5,
0.5
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[
0.5,
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0.5
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[
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]
] | {
"a": 3.9597935676574707,
"b": 3.9597935676574707,
"c": 3.9597935676574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcSbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354166 | [
"O",
"Sn",
"Re"
] | [
75,
75,
50,
50,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
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0
],
[
0,
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],
[
0.5,
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],
[
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],
[
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],
[
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],
[
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[
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],
[
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],
[
0,
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0.5
]
] | {
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"b": 5.612259387969971,
"c": 4.1484270095825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | ReSnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350085 | [
"O",
"Pm",
"Pb"
] | [
61,
82,
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,
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]
] | {
"a": 4.2326130867004395,
"b": 4.2326130867004395,
"c": 4.2326130867004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmPbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354090 | [
"Li",
"O",
"Tl"
] | [
3,
81,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
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[
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]
] | {
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"b": 3.7115180492401123,
"c": 3.7115180492401123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiTlO3 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:NOMAD_AEaOAPshi6My5ldVN4_0GXO9Yojz | [
"O",
"As",
"Nd"
] | [
60,
33,
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,
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]
] | {
"a": 4.030605792999268,
"b": 4.030605792999268,
"c": 4.030605792999268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdAsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_nkIbKd6kWw8QhV7KUwXpKXxtDccf | [
"O",
"Fe",
"Pt"
] | [
26,
78,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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]
] | {
"a": 3.790473461151123,
"b": 3.790473461151123,
"c": 3.790473461151123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FePtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_gY6dR_zHH53dWZmdjTGKe3yFm53H | [
"O",
"V",
"Y"
] | [
39,
23,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
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[
0.5,
0,
0.5
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[
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]
] | {
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"b": 3.763636350631714,
"c": 3.763636350631714,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YVO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_AQXgtqc7KAuQJt0DBGzv_B7oljzO | [
"O",
"Cd",
"Pm"
] | [
61,
48,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
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]
] | {
"a": 4.066835880279541,
"b": 4.066835880279541,
"c": 4.066835880279541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmCdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_KjLUcOMJXVFxZhld0EW6w64nxyKk | [
"O",
"Cr",
"Dy"
] | [
66,
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,
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]
] | {
"a": 3.818495988845825,
"b": 3.818495988845825,
"c": 3.818495988845825,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyCrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354348 | [
"Be",
"O",
"Lu"
] | [
71,
4,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9925429224967957
],
[
0.5,
0.5,
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],
[
0,
0.5,
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],
[
0.5,
0,
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],
[
0.5,
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]
] | {
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"beta": 90,
"gamma": 90
} | 99 | LuBeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_kI3HqkUqAA4ORuYjxIK9DhJs34eX | [
"O",
"Mn",
"Lu"
] | [
71,
25,
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": 3.8364293575286865,
"b": 3.8364293575286865,
"c": 3.8364293575286865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuMnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_349984 | [
"O",
"Pm",
"Ac"
] | [
89,
61,
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": 4.465920925140381,
"b": 4.465920925140381,
"c": 4.465920925140381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcPmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_Bj4uxoLzAaNRXimYp2jIJhIdFtwz | [
"O",
"Ho",
"Tl"
] | [
67,
81,
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": 4.221199989318848,
"b": 4.221199989318848,
"c": 4.221199989318848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoTlO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_352143 | [
"O",
"Nb",
"Re"
] | [
41,
75,
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": 3.9151830673217773,
"b": 3.9151830673217773,
"c": 3.9151830673217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbReO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354471 | [
"O",
"Y",
"Gd"
] | [
64,
39,
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": 4.265818119049072,
"b": 4.265818119049072,
"c": 4.265818119049072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdYO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350854 | [
"O",
"K",
"Ce"
] | [
19,
58,
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": 4.228908061981201,
"b": 4.228908061981201,
"c": 4.228908061981201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KCeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_92bkRWyS9KZqRbHkHEbCwS7D_U_a | [
"O",
"Rh",
"Tl"
] | [
81,
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": 3.958584785461426,
"b": 3.958584785461426,
"c": 3.958584785461426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlRhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_tObJUVlcMWFVUutquKYCdNYKUIjy | [
"O",
"Te",
"Sm"
] | [
62,
52,
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": 4.242147445678711,
"b": 4.242147445678711,
"c": 4.242147445678711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmTeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_fwzrzBgXb5I7xyJK52k-MUxVVjJb | [
"O",
"Os",
"Pb"
] | [
76,
82,
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": 4.029754638671875,
"b": 4.029754638671875,
"c": 4.029754638671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | OsPbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353526 | [
"O",
"Nb",
"Ho"
] | [
67,
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": 4.021061897277832,
"b": 4.021061897277832,
"c": 4.021061897277832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoNbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_T62WRljG-hixir1fKfHz_gX385IP | [
"O",
"Rh",
"Au"
] | [
45,
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": 3.9073851108551025,
"b": 3.9073851108551025,
"c": 3.9073851108551025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RhAuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354718 | [
"O",
"Si",
"Sn"
] | [
14,
50,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5112772583961487
],
[
0,
0,
0.9922928214073181
],
[
0,
0.5,
0.6183831095695496
],
[
0.5,
0,
0.6183831095695496
],
[
0.5,
0.5,
0.159663587808609
]
] | {
"a": 3.476633071899414,
"b": 3.476633071899414,
"c": 4.652407169342041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | SiSnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:NOMAD_WFd8yy0YFiiA2KAtmO2dM8Dw-4KX | [
"O",
"Ru"
] | [
44,
44,
8,
8,
8
] | 5 | 2 | [
[
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": 3.8626112937927246,
"b": 3.8626112937927246,
"c": 3.8626112937927246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ru2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354737 | [
"O",
"Ru",
"Te"
] | [
52,
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": 3.9471559524536133,
"b": 3.9471559524536133,
"c": 3.9471559524536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TeRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_gL0XlRZsIccBvhABWnz4lIp5DVl5 | [
"B",
"O",
"Ti"
] | [
22,
5,
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": 3.2896828651428223,
"b": 3.2896828651428223,
"c": 3.2896828651428223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiBO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_350501 | [
"O",
"Sc",
"Er"
] | [
68,
21,
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": 3.9664180278778076,
"b": 3.9664180278778076,
"c": 3.9664180278778076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354807 | [
"O",
"Sc",
"Gd"
] | [
64,
21,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.9359455704689026
],
[
0.5,
0.5,
0.5301215648651123
],
[
0,
0.5,
0.6646890640258789
],
[
0.5,
0,
0.6646890640258789
],
[
0.5,
0.5,
0.10455276072025299
]
] | {
"a": 3.861609935760498,
"b": 3.861609935760498,
"c": 4.591079235076904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | GdScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_O2dOWsONY3kZQtZ5cTFr8dVeSOvF | [
"O",
"Ti",
"Tm"
] | [
69,
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": 3.856677770614624,
"b": 3.856677770614624,
"c": 3.856677770614624,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmTiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
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