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_1754029 | [
"Li",
"F",
"Te",
"Ba"
] | [
56,
56,
3,
3,
52,
52,
9,
9
] | 8 | 4 | [
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"c": 9.582436561584473,
"alpha": 90,
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"gamma": 90
} | 129 | BaLiTeF | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1754039 | [
"H",
"P",
"Sr"
] | [
38,
38,
15,
15,
1,
1
] | 6 | 3 | [
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0.25... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrPH | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754058 | [
"H",
"Cl",
"Pb"
] | [
1,
1,
82,
82,
17,
17
] | 6 | 3 | [
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] | {
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"c": 7.073263168334961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HPbCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754068 | [
"C",
"N",
"O",
"In"
] | [
49,
49,
6,
7,
7,
8,
8
] | 7 | 4 | [
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0.... | {
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"c": 8.243955612182617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | In2C(NO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754077 | [
"O",
"Cr",
"In"
] | [
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8,
8,
8,
8,
8,
8,
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8,
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] | 24 | 3 | [
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"c": 6.228606224060059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CrInO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754104 | [
"O",
"Ti",
"Cr"
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22,
22,
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24,
24,
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24,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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"c": 5.72587251663208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 66 | TiCrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754121 | [
"P",
"Cl",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
15,
15,
15,
17,
17,
17
] | 12 | 3 | [
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... | {
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"c": 20.558738708496094,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Sm2PCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754144 | [
"Se",
"In",
"Sb"
] | [
49,
49,
49,
51,
51,
51,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
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[
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"c": 21.74933433532715,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | InSbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754164 | [
"O",
"Br",
"Au"
] | [
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35,
35,
35,
35,
35,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
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[
0.66666668... | {
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"c": 15.56481647491455,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | AuBrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1754204 | [
"S",
"Ba",
"Os",
"Au"
] | [
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56,
76,
76,
79,
79,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
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... | {
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"b": 7.500885963439941,
"c": 8.16835880279541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 23 | BaOs(AuS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1754221 | [
"Te",
"Cs",
"Tb",
"Au"
] | [
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55,
65,
65,
52,
52,
52,
52,
52,
52,
52,
52,
79,
79,
79,
79
] | 18 | 4 | [
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[
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0.895017087459... | {
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"c": 6.700933933258057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | Cs2Tb(Te2Au)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754235 | [
"S",
"Cl",
"Cu",
"Hg"
] | [
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29,
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29,
29,
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29,
29,
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80,
80,
80,
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16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 4 | [
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"c": 6.520327091217041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Cu2HgSCl2 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1754249 | [
"Mo",
"Ag",
"Te"
] | [
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47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42
] | 24 | 3 | [
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[
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0.5,
0.8373008370399475... | {
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"c": 7.368537902832031,
"alpha": 90,
"beta": 91.92581939697266,
"gamma": 90
} | 12 | Ag2Te3Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754266 | [
"Pd",
"Ag",
"Te"
] | [
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47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
46,
46
] | 24 | 3 | [
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... | {
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"alpha": 90,
"beta": 96.6890869140625,
"gamma": 90
} | 12 | Ag2Te3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754281 | [
"S",
"Cl",
"As",
"Au"
] | [
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79,
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16,
16,
16,
16,
16,
16,
16,
17,
17,
17,
17
] | 24 | 4 | [
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[
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0.783... | {
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"b": 11.218252182006836,
"c": 7.559813976287842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | AsAu5(S2Cl)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1754298 | [
"P",
"Cl",
"Se",
"Au"
] | [
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79,
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34,
34,
34,
34,
34,
34,
34,
17,
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] | 24 | 4 | [
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[
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0.77... | {
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"c": 7.667479038238525,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PAu5(Se2Cl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754313 | [
"O",
"Nb",
"Ba",
"Ir"
] | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 4 | [
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... | {
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"alpha": 90,
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"gamma": 120
} | 155 | BaNb2Ir2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754329 | [
"Cr",
"Te",
"Au"
] | [
24,
52,
52,
52,
52,
79,
79,
79
] | 8 | 3 | [
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"c": 5.994466781616211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | CrTe4Au3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754345 | [
"Ag",
"Sb",
"Ho"
] | [
67,
67,
47,
47,
51,
51
] | 6 | 3 | [
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0.75... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HoAgSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754363 | [
"Sb",
"Nd",
"Au"
] | [
60,
60,
51,
51,
79,
79
] | 6 | 3 | [
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[
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0.75... | {
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"alpha": 90,
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"gamma": 120
} | 194 | NdSbAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754380 | [
"Cu",
"As",
"Mo"
] | [
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29,
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29,
42,
42,
42,
42,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
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[
0.5,
0.5,
0.5
],
[
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0,
0.75
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[
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0.5,
0
],
[
0.5,
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[
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],
[
0,
0.5,
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],
[
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0.75,
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... | {
"a": 5.652267932891846,
"b": 5.652267932891846,
"c": 10.955286026000977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CuMoAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754404 | [
"Cu",
"As",
"Nb"
] | [
41,
41,
41,
41,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
0.5,
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0
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[
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[
0,
0,
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[
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[
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"a": 5.723721027374268,
"b": 5.723721027374268,
"c": 11.21744441986084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NbCuAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754420 | [
"Ti",
"As",
"Tm"
] | [
69,
69,
69,
69,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
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0
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[
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[
0,
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[
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"b": 6.0917439460754395,
"c": 11.934530258178711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | TmTiAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754455 | [
"P",
"Fe",
"Pb"
] | [
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
82,
82,
82,
82
] | 16 | 3 | [
[
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0
],
[
0.5,
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[
0,
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[
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[
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"a": 5.7141432762146,
"b": 5.7141432762146,
"c": 10.649590492248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | FeP2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754472 | [
"P",
"Tm",
"Os"
] | [
69,
69,
69,
69,
15,
15,
15,
15,
15,
15,
15,
15,
76,
76,
76,
76
] | 16 | 3 | [
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0,
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[
0.25,
0.1756698042154... | {
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"b": 5.312410354614258,
"c": 12.608637809753418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | TmP2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754495 | [
"Cu",
"Sb",
"Pb"
] | [
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51,
82,
82,
82,
82
] | 16 | 3 | [
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0
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0.5,
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[
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[
0.75,
0.1905505... | {
"a": 6.307632923126221,
"b": 6.307632923126221,
"c": 12.78402042388916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CuSb2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754529 | [
"Fe",
"Rh",
"Sb"
] | [
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45
] | 16 | 3 | [
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[
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[
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[
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"b": 5.817340850830078,
"c": 11.70039176940918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | FeSb2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754549 | [
"Nb",
"Sb",
"Tm"
] | [
69,
69,
69,
69,
41,
41,
41,
41,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 3 | [
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0,
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[
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"c": 13.797995567321777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | TmNbSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754564 | [
"O",
"S",
"Ti",
"Nd"
] | [
60,
60,
60,
60,
22,
22,
22,
22,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
[
0,
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[
0.5,
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[
0.5,
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[
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[
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[
0.5,
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[
0.5,
0,
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[
0,
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]... | {
"a": 4.018226146697998,
"b": 4.018226146697998,
"c": 17.60207176208496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd2Ti2S2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1754593 | [
"Ti",
"Br",
"In"
] | [
22,
22,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 22 | 3 | [
[
0,
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0
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0.5,
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0
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[
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[
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"b": 8.312946319580078,
"c": 7.563741683959961,
"alpha": 90,
"beta": 91.84467315673828,
"gamma": 90
} | 12 | Ti(InBr4)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754608 | [
"F",
"I",
"Gd"
] | [
64,
64,
53,
53,
9,
9
] | 6 | 3 | [
[
0,
0.5,
0.8221754431724548
],
[
0.5,
0,
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[
0,
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[
0,
0,
0
],
[
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]
] | {
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"b": 3.8272056579589844,
"c": 8.83342456817627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | GdIF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754623 | [
"Na",
"Sb",
"Dy",
"Tm"
] | [
11,
11,
11,
11,
66,
66,
69,
69,
51,
51,
51,
51
] | 12 | 4 | [
[
0,
0.6350983381271362,
0.33021846413612366
],
[
0,
0.13509830832481384,
0.6697815656661987
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[
0.5,
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],
[
0.5,
0.43988922238349915,
0.5813218951225281
],
[
0,
0.01795605942606926,
0.0610642284154892
... | {
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"b": 7.696620941162109,
"c": 9.631170272827148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Na2DyTmSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754627 | [
"Na",
"Sb",
"Er",
"Tm"
] | [
11,
11,
11,
11,
68,
68,
69,
69,
51,
51,
51,
51
] | 12 | 4 | [
[
0,
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[
0,
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[
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],
[
0,
0.01833958923816681,
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... | {
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"b": 7.654367923736572,
"c": 9.624306678771973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Na2ErTmSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754642 | [
"Na",
"Sb",
"Ho",
"Hg"
] | [
11,
11,
11,
11,
67,
67,
80,
80,
51,
51,
51,
51
] | 12 | 4 | [
[
0,
0.4185313582420349,
0.06548485904932022
],
[
0,
0.9185313582420349,
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[
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[
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],
[
0.5,
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... | {
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"b": 8.054141998291016,
"c": 9.145702362060547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Na2HoHgSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754665 | [
"Cu",
"Ag",
"Sb",
"Ba"
] | [
56,
56,
56,
56,
29,
29,
29,
29,
47,
47,
47,
47,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 4 | [
[
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],
[
0,
0.695188045501709,
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],
[
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],
[
0.5,
0.5939399003982544,
0.37675145268440247... | {
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"b": 18.057817459106445,
"c": 6.887277126312256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BaCuAgSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754681 | [
"Fe",
"Sn",
"Sb",
"Ba"
] | [
56,
56,
56,
56,
26,
26,
26,
26,
50,
50,
50,
50,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 4 | [
[
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],
[
0,
0.699232816696167,
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[
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[
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],
[
0.5,
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],
... | {
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"b": 17.349300384521484,
"c": 7.4345808029174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BaFeSnSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754695 | [
"Cu",
"Sb",
"Ba",
"Sm"
] | [
56,
56,
56,
56,
62,
62,
62,
62,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 4 | [
[
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],
[
0,
0.7889183163642883,
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],
[
0,
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[
0.5,
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],
[
0.5,
0.5142935514450073,
0.7399485111236... | {
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"b": 18.01470375061035,
"c": 7.425342082977295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BaSmCuSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754707 | [
"V",
"Sb",
"Ba",
"Tm"
] | [
56,
56,
56,
56,
69,
69,
69,
69,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 4 | [
[
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0.25
],
[
0,
0.6892584562301636,
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],
[
0,
0.3107415437698364,
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],
[
0.5,
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[
0.5,
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0.25
],
[
0,
0.9108209013938904,
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],
[
0,
0.... | {
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"b": 21.389331817626953,
"c": 6.574172019958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaTmVSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754729 | [
"O",
"Cu",
"Nb",
"Ru",
"Ba"
] | [
56,
41,
29,
44,
8,
8,
8,
8,
8
] | 9 | 5 | [
[
0,
0,
0.9852023720741272
],
[
0,
0,
0.46265101432800293
],
[
0.5,
0.5,
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],
[
0.5,
0.5,
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],
[
0,
0.5,
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],
[
0.5,
0,
0.30318939685821533
],
[
0,
0.5,
0.6... | {
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"b": 3.8966872692108154,
"c": 7.308467864990234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | BaNbCuRuO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754755 | [
"O",
"Na",
"Se",
"Au"
] | [
11,
11,
11,
11,
11,
79,
34,
8,
8
] | 9 | 4 | [
[
0,
0.5,
0.2616562247276306
],
[
0,
0.5,
0.7383437752723694
],
[
0.5,
0,
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[
0.5,
0,
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],
[
0,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.2354860... | {
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"b": 4.583658695220947,
"c": 8.594520568847656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Na5AuSeO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754777 | [
"Cr",
"Se",
"Ba"
] | [
56,
56,
24,
24,
34,
34,
34,
34,
34,
34
] | 10 | 3 | [
[
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
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0.33409321308135986,
0.25
],
[
0.8329533934593201,
0.6659067869186401,
0.... | {
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"b": 6.982796669006348,
"c": 5.961269855499268,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaCrSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1754794 | [
"Cu",
"I",
"Cs"
] | [
55,
55,
29,
29,
53,
53,
53,
53
] | 8 | 3 | [
[
0,
0.5,
0.7131355404853821
],
[
0.5,
0,
0.2868644595146179
],
[
0,
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CsCuI2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754811 | [
"O",
"Sr",
"I",
"Au"
] | [
38,
38,
38,
38,
38,
38,
79,
79,
79,
53,
53,
53,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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} | 166 | Sr2AuIO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1754838 | [
"O",
"Cr",
"Ba",
"Nd"
] | [
56,
56,
60,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
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"c": 12.027741432189941,
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} | 123 | Ba2NdCr3O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754853 | [
"O",
"Zn",
"Ba",
"Yb"
] | [
56,
56,
70,
30,
30,
30,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
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[
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"alpha": 90,
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} | 123 | Ba2YbZn3O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1754872 | [
"O",
"Br",
"Nb",
"Pb"
] | [
41,
41,
41,
41,
82,
82,
82,
82,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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"alpha": 90,
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"gamma": 90
} | 63 | NbPbBrO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1754878 | [
"O",
"Sb",
"I",
"Nd"
] | [
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60,
60,
51,
51,
51,
51,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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0... | {
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} | 63 | NdSbIO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1754896 | [
"O",
"Ca",
"Sb",
"I"
] | [
20,
20,
51,
51,
53,
53,
8,
8,
8,
8
] | 10 | 4 | [
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0.25,
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"alpha": 90,
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"gamma": 90
} | 11 | CaSbIO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1754906 | [
"O",
"Br",
"Tm",
"Bi"
] | [
69,
69,
83,
83,
35,
35,
8,
8,
8,
8
] | 10 | 4 | [
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[
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0.75,
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"c": 8.173238754272461,
"alpha": 90,
"beta": 105.10601806640625,
"gamma": 90
} | 11 | TmBiBrO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1754922 | [
"O",
"Cl",
"Cr",
"Sr"
] | [
38,
38,
38,
38,
24,
24,
24,
24,
24,
24,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
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"c": 12.396510124206543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2Cr3(ClO2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1754945 | [
"Br",
"Ag",
"Tl"
] | [
81,
81,
47,
35,
35,
35,
35
] | 7 | 3 | [
[
0.5,
0,
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0,
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[
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0.... | {
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"c": 4.3596038818359375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Tl2AgBr4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754951 | [
"I",
"Cs",
"Pt"
] | [
55,
55,
78,
53,
53,
53,
53
] | 7 | 3 | [
[
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cs2PtI4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1754974 | [
"S",
"Cl",
"Ru"
] | [
44,
44,
44,
16,
17,
17,
17,
17,
17,
17,
17
] | 11 | 3 | [
[
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Ru3SCl7 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1754986 | [
"Sc",
"Br",
"Te"
] | [
21,
21,
21,
52,
35,
35,
35,
35,
35,
35,
35
] | 11 | 3 | [
[
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[
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"alpha": 90,
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"gamma": 120
} | 156 | Sc3TeBr7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755001 | [
"O",
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] | [
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34,
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34,
34,
34,
34,
34,
35,
35,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 40 | 3 | [
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} | 43 | Se(BrO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1755023 | [
"K",
"Se",
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] | [
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19,
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19,
19,
19,
19,
19,
44,
44,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 3 | [
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} | 15 | K2RuSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755039 | [
"O",
"K",
"Cu",
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] | [
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19,
19,
19,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 33 | 4 | [
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} | 166 | K2Cu(TeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1755058 | [
"O",
"K",
"V",
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] | [
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19,
19,
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8,
8,
8,
8,
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[
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0.78342664... | {
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} | 166 | K2V(FeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1755066 | [
"O",
"K",
"Fe",
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] | [
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19,
19,
19,
19,
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26,
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8,
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] | 33 | 4 | [
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[
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} | 166 | K2Zn(FeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_b05x7IyJKNzu4QlC8i5zuHO05PKV | [
"C",
"Ti",
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] | [
22,
22,
23,
23,
6,
6,
6,
6
] | 8 | 3 | [
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[
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} | 38 | TiVC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755101 | [
"C",
"Cu",
"Er"
] | [
68,
68,
29,
29,
6,
6,
6,
6
] | 8 | 3 | [
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} | 38 | ErCuC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755118 | [
"C",
"Cu",
"Pr"
] | [
59,
59,
29,
29,
6,
6,
6,
6
] | 8 | 3 | [
[
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[
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"c": 3.856937885284424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PrCuC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755128 | [
"C",
"Zn",
"Tm"
] | [
69,
69,
30,
30,
6,
6,
6,
6
] | 8 | 3 | [
[
0.5,
0.49849432706832886,
0
],
[
0,
0.9984943270683289,
0
],
[
0.5,
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0.5
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[
0,
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0.5
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[
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0.8014461994171143,
0.5
],
[
0.3490906059741974,
0.8014461994171143,
0.5... | {
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"b": 6.555054187774658,
"c": 3.389633893966675,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | TmZnC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755140 | [
"O",
"Ca",
"Ru",
"I"
] | [
20,
20,
20,
20,
44,
44,
44,
44,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.9425212144851685,
0.5,
0.28484466671943665
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[
0.05747880041599274,
0.5,
0.7151553630828857
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[
0.44252121448516846,
0,
0.28484466671943665
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[
0.5574787855148315,
0,
0.7151553630828857
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[
0.8540528416633606,
0,
0.455604612827301
... | {
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"b": 4.270763874053955,
"c": 9.559894561767578,
"alpha": 90,
"beta": 108.15376281738281,
"gamma": 90
} | 12 | CaRuIO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1755154 | [
"O",
"Ti",
"Mo"
] | [
22,
22,
22,
22,
22,
22,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0,
0,
0.15929245948791504
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[
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[
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[
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[
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... | {
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"b": 4.929718494415283,
"c": 15.086153984069824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TiMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1755174 | [
"O",
"V",
"Pt"
] | [
23,
23,
23,
23,
23,
23,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
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[
0.3333333432674408,
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[
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[
0,
0,
0.6434855461120605
],
[
0.6666666865348816,
0.3333333432674408,
0.6898... | {
"a": 5.273080825805664,
"b": 5.273080825805664,
"c": 13.94984245300293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | VPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1755191 | [
"P",
"Tm",
"Pb"
] | [
69,
69,
15,
15,
82
] | 5 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.32410186529159546
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[
0.6666666865348816,
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[
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[
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... | {
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"b": 4.618910789489746,
"c": 7.494593143463135,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Tm2P2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755207 | [
"Cu",
"Sb",
"Dy"
] | [
66,
29,
29,
51,
51
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2992929220199585
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[
0.6666666865348816,
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[
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],
[
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0.333333343267440... | {
"a": 4.429163455963135,
"b": 4.429163455963135,
"c": 6.591235160827637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Dy(CuSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755218 | [
"Cu",
"Sb",
"Gd"
] | [
64,
29,
29,
51,
51
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.30437931418418884
],
[
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[
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],
[
0.6666666865348816,
0.33333334326744... | {
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"b": 4.436059951782227,
"c": 6.656923770904541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Gd(CuSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755228 | [
"Sb",
"Pr",
"Hg"
] | [
59,
80,
80,
51,
51
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.34145140647888184
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[
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[
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],
[
0.6666666865348816,
0.33333334326744... | {
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"b": 4.898547649383545,
"c": 7.143886089324951,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Pr(HgSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755241 | [
"V",
"Sb",
"Hg"
] | [
23,
80,
80,
51,
51
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6121368408203125
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[
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[
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],
[
0.6666666865348816,
0.33333334326744... | {
"a": 4.268689155578613,
"b": 4.268689155578613,
"c": 8.310457229614258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | V(HgSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755279 | [
"Fe",
"As",
"Nd"
] | [
60,
26,
26,
33,
33
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.6099786758422852
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[
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[
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],
[
0.6666666865348816,
0.33333334326744... | {
"a": 3.9721155166625977,
"b": 3.9721155166625977,
"c": 6.941005229949951,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Nd(FeAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755295 | [
"Cu",
"Se",
"Dy"
] | [
66,
29,
29,
34,
34
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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[
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[
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[
0.6666666865348816,
0.33333334326744... | {
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"b": 4.175556659698486,
"c": 6.457923889160156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Dy(CuSe)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755309 | [
"S",
"Sm",
"Au"
] | [
62,
79,
79,
16,
16
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.39615750312805176
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[
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[
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[
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"b": 4.044512748718262,
"c": 7.8623528480529785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sm(AuS)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1755322 | [
"C",
"Fe",
"Se"
] | [
26,
26,
6,
34,
34
] | 5 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1014735996723175
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[
0.6666666865348816,
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[
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[
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[
0.6666666865348816,
0.333333343267440... | {
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"b": 3.1207730770111084,
"c": 8.492751121520996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Fe2CSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755343 | [
"P",
"Pd",
"Au"
] | [
15,
15,
46,
79,
79
] | 5 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1930931955575943
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[
0.6666666865348816,
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[
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[
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],
[
0.6666666865348816,
0.333333343267440... | {
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"b": 4.187624931335449,
"c": 5.751626968383789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | P2PdAu2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755355 | [
"O",
"Ca",
"Cd",
"I"
] | [
20,
20,
20,
20,
48,
48,
53,
53,
53,
53,
8,
8,
8,
8
] | 14 | 4 | [
[
0,
0,
0.41530641913414
],
[
0.5,
0.5,
0.08469357341527939
],
[
0.5,
0.5,
0.9153064489364624
],
[
0,
0,
0.5846935510635376
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.17458833754062653
],
[
0.5,
... | {
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"b": 4.286838054656982,
"c": 17.8724422454834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca2Cd(IO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1755379 | [
"P",
"Zn",
"Sm",
"Au"
] | [
62,
62,
62,
30,
30,
15,
15,
15,
15,
79,
79
] | 11 | 4 | [
[
0,
0,
0.22085006535053253
],
[
0,
0,
0.7791499495506287
],
[
0,
0,
0.5
],
[
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],
[
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],
[
0.3333333432674408,
0... | {
"a": 4.148448944091797,
"b": 4.148448944091797,
"c": 15.03563117980957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sm3Zn2(P2Au)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755395 | [
"Ge",
"In",
"Te",
"Tm"
] | [
69,
69,
49,
49,
49,
49,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.18561047315597534,
0.18561047315597534,
0.23... | {
"a": 8.360608100891113,
"b": 8.360608100891113,
"c": 7.4271039962768555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | TmIn2GeTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755413 | [
"Nb",
"Cd",
"In",
"Te"
] | [
41,
41,
48,
48,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
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],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.17770634591579437,
0.17770634591579437,
0.27... | {
"a": 8.725461959838867,
"b": 8.725461959838867,
"c": 6.852207183837891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | NbCd(InTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755430 | [
"Fe",
"Te",
"Re",
"Tl"
] | [
81,
81,
81,
81,
26,
26,
75,
75,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.16394689679145813,
0.16394689679145813,
0.24... | {
"a": 8.83798885345459,
"b": 8.83798885345459,
"c": 6.183889865875244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Tl2FeReTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755449 | [
"Te",
"Tm",
"Tl",
"Pb"
] | [
69,
69,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82
] | 16 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
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[
0,
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],
[
0.5,
0,
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],
[
0.1927310973405838,
0.1927310973405838,
0.7388293147087097
],
[
0.8072689175605774,
0.192731097340... | {
"a": 8.572218894958496,
"b": 8.572218894958496,
"c": 7.552273273468018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | TmTl2Te4Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755467 | [
"In",
"Te",
"Re",
"Hg"
] | [
49,
49,
49,
49,
75,
75,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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],
[
0,
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0
],
[
0.5,
0.5,
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],
[
0,
0,
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],
[
0.5,
0.5,
0
],
[
0.17472593486309052,
0.17472593486309052,
0.18... | {
"a": 8.19288444519043,
"b": 8.19288444519043,
"c": 7.841554164886475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | In2ReHgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755486 | [
"V",
"Cr",
"Te",
"Tl"
] | [
81,
81,
81,
81,
23,
23,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
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0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.8323279023170471,
0.1676720827817917,
0.2361... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Tl2VCrTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755510 | [
"Mn",
"Mo",
"In",
"Te"
] | [
25,
25,
49,
49,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.17168614268302917,
0.17168614268302917,
0.26048314571380615
],
[
0.8283138871192932,
0.171686142... | {
"a": 8.715043067932129,
"b": 8.715043067932129,
"c": 6.377717971801758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | MnIn2Te4Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755528 | [
"Ti",
"Te",
"Os",
"Tl"
] | [
22,
22,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
76,
76
] | 16 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.8339585661888123,
0.16604141891002655,
0.24122923612594604
],
[
0.33395856618881226,
0.333958566... | {
"a": 8.675654411315918,
"b": 8.675654411315918,
"c": 6.553932189941406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | TiTl2Te4Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755550 | [
"K",
"Se",
"Cd",
"Pb"
] | [
19,
19,
19,
19,
48,
48,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.17506098747253418,
0.17506098747253418,
0.74... | {
"a": 8.223573684692383,
"b": 8.223573684692383,
"c": 7.135776042938232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | K2CdPbSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755568 | [
"K",
"Cr",
"Se",
"Ru"
] | [
19,
19,
19,
19,
24,
24,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.15763984620571136,
0.15763984620571136,
0.75... | {
"a": 8.087777137756348,
"b": 8.087777137756348,
"c": 6.341075897216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | K2CrRuSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755581 | [
"S",
"K",
"Mn",
"Hg"
] | [
19,
19,
19,
19,
25,
25,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.15373890101909637,
0.15373890101909637,
0.71... | {
"a": 7.638914108276367,
"b": 7.638914108276367,
"c": 6.966800212860107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | K2MnHgS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1755599 | [
"K",
"V",
"Se",
"Os"
] | [
19,
19,
19,
19,
23,
23,
76,
76,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.1586693972349167,
0.1586693972349167,
0.7575... | {
"a": 8.10187816619873,
"b": 8.10187816619873,
"c": 6.254007816314697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | K2VOsSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755619 | [
"Na",
"S",
"Cu",
"Re"
] | [
11,
11,
11,
11,
29,
29,
75,
75,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0.6779566407203674,
0.759480893611908,
... | {
"a": 6.251546382904053,
"b": 6.251546382904053,
"c": 9.547038078308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Na2CuReS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1755632 | [
"Na",
"S",
"Fe",
"W"
] | [
11,
11,
11,
11,
26,
26,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0.6749723553657532,
0.7517257928848267,
... | {
"a": 6.148329734802246,
"b": 6.148329734802246,
"c": 9.975221633911133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Na2FeWS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1755644 | [
"Na",
"S",
"Mn",
"Tm"
] | [
11,
11,
11,
11,
69,
69,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.20983533561229706,
0.7639411091804504,
... | {
"a": 6.769712448120117,
"b": 6.769712448120117,
"c": 8.15503978729248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Na2TmMnS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1755667 | [
"Cd",
"Sb",
"Pb"
] | [
48,
48,
48,
48,
51,
51,
51,
51,
82,
82
] | 10 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.6379260420799255
],
[
0.5,
0,
0.36207395792007446
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.8648403882980347
],
[
0.5,
0,
0.13515962660312653
... | {
"a": 4.915826797485352,
"b": 4.915826797485352,
"c": 12.147710800170898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Cd2Sb2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755694 | [
"V",
"Cu",
"As"
] | [
23,
23,
29,
29,
29,
29,
33,
33,
33,
33
] | 10 | 3 | [
[
0,
0.5,
0.7942584753036499
],
[
0.5,
0,
0.20574155449867249
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3580149710178375
],
[
0.5,
0,
0.6419849991798401
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
... | {
"a": 3.8992950916290283,
"b": 3.8992950916290283,
"c": 10.509252548217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | V(CuAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755714 | [
"O",
"F",
"Br",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
35,
35,
35,
35,
8,
8,
8,
8,
9,
9,
9,
9
] | 20 | 4 | [
[
0,
0.09241043776273727,
0.770462691783905
],
[
0.5,
0.40758955478668213,
0.22953732311725616
],
[
0,
0.40758955478668213,
0.770462691783905
],
[
0.5,
0.09241043776273727,
0.22953732311725616
],
[
0.5,
0.5924104452133179,
0.770462691783905... | {
"a": 5.648498058319092,
"b": 12.392895698547363,
"c": 5.632293224334717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 67 | Eu2BrOF | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1755733 | [
"Cu",
"In",
"Sb"
] | [
49,
49,
49,
49,
29,
29,
29,
29,
51,
51,
51,
51
] | 12 | 3 | [
[
0.25,
0.8333848118782043,
0.015077199786901474
],
[
0.75,
0.16661517322063446,
0.9849228262901306
],
[
0.75,
0.33338484168052673,
0.4849227964878082
],
[
0.25,
0.6666151881217957,
0.5150771737098694
],
[
0.75,
0.6369546055793762,
0.155881... | {
"a": 4.16414213180542,
"b": 7.97051477432251,
"c": 8.120539665222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | InCuSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755749 | [
"H",
"O",
"Br",
"Sn"
] | [
50,
50,
50,
50,
1,
1,
1,
1,
35,
35,
35,
35,
8,
8,
8,
8
] | 16 | 4 | [
[
0.3284758925437927,
0.5,
0.7505397200584412
],
[
0.6715241074562073,
0.5,
0.24946029484272003
],
[
0.8284758925437927,
0,
0.7505397200584412
],
[
0.17152410745620728,
0,
0.24946029484272003
],
[
0.8765695691108704,
0,
0.3989623486995697
... | {
"a": 11.1044921875,
"b": 4.004303932189941,
"c": 7.366331577301025,
"alpha": 90,
"beta": 118.1386489868164,
"gamma": 90
} | 12 | SnHBrO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1755764 | [
"Br",
"Zr",
"Te"
] | [
40,
40,
40,
40,
52,
52,
52,
52,
35,
35,
35,
35
] | 12 | 3 | [
[
0.2538920044898987,
0,
0.21568551659584045
],
[
0.24610799551010132,
0.5,
0.7843145132064819
],
[
0.7538920044898987,
0.5,
0.21568551659584045
],
[
0.7461079955101013,
0,
0.7843145132064819
],
[
0.3908279538154602,
0.5,
0.2162246853113174... | {
"a": 15.576361656188965,
"b": 3.807147979736328,
"c": 6.814693450927734,
"alpha": 90,
"beta": 115.00041198730469,
"gamma": 90
} | 12 | ZrTeBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755791 | [
"Cl",
"Cr",
"Br"
] | [
24,
24,
35,
35,
35,
35,
17,
17,
17,
17
] | 10 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.6867878437042236,
0.5
],
[
0.5,
0.31321215629577637,
0.5
],
[
0,
0.18678782880306244,
0.5
],
[
0,
0.8132121562957764,
0.5
],
[
0.7320531010627747,
0,
0
],
[
0.26... | {
"a": 8.234009742736816,
"b": 9.399408340454102,
"c": 3.6044859886169434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Cr(BrCl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
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