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_1725131 | [
"O",
"Fe",
"Te",
"Eu"
] | [
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63,
63,
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26,
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52,
52,
8,
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8,
8,
8,
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8,
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8
] | 20 | 4 | [
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"b": 5.527735710144043,
"c": 9.34565544128418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Eu2FeTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725140 | [
"O",
"Cu",
"Te",
"Sm"
] | [
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52,
52,
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8,
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8,
8,
8,
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8,
8,
8,
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] | 20 | 4 | [
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"c": 5.488090991973877,
"alpha": 90,
"beta": 106.15309143066406,
"gamma": 90
} | 12 | Sm2CuTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725146 | [
"O",
"Mn",
"Te",
"Sm"
] | [
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62,
62,
62,
25,
25,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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... | {
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"b": 5.529791831970215,
"c": 5.744165420532227,
"alpha": 90,
"beta": 119.66078186035156,
"gamma": 90
} | 12 | Sm2MnTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725155 | [
"O",
"Ti",
"Te",
"Sm"
] | [
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62,
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22,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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"c": 5.8674516677856445,
"alpha": 90,
"beta": 119.34883117675781,
"gamma": 90
} | 12 | Sm2TiTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1370346 | [
"O",
"Sr",
"Dy",
"Ir"
] | [
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66,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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"c": 5.852774143218994,
"alpha": 90,
"beta": 125.0621109008789,
"gamma": 90
} | 12 | Sr2DyIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725178 | [
"O",
"Fe",
"Sr",
"Tm"
] | [
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69,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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[
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"b": 5.394507884979248,
"c": 5.448647499084473,
"alpha": 90,
"beta": 101.87425231933594,
"gamma": 90
} | 12 | Sr2TmFeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725192 | [
"O",
"Zn",
"Sr",
"W"
] | [
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30,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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],
... | {
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"b": 5.514533996582031,
"c": 9.760251998901367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Sr2ZnWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725214 | [
"O",
"Ag",
"Cd",
"W"
] | [
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47,
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47,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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],
... | {
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"b": 5.616787910461426,
"c": 5.624668598175049,
"alpha": 90,
"beta": 123.90777587890625,
"gamma": 90
} | 12 | CdAg2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725230 | [
"O",
"Cr",
"W",
"Hg"
] | [
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24,
80,
80,
80,
80,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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],
[
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0,
0.25297486782073975... | {
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"c": 5.512600898742676,
"alpha": 90,
"beta": 125.34136199951172,
"gamma": 90
} | 12 | CrHg2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725249 | [
"O",
"Cd",
"Nd",
"W"
] | [
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48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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[
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"c": 5.814895153045654,
"alpha": 90,
"beta": 123.83513641357422,
"gamma": 90
} | 12 | Nd2CdWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725266 | [
"O",
"Ti",
"Cd",
"W"
] | [
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22,
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48,
48,
48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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... | {
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"c": 5.493648529052734,
"alpha": 90,
"beta": 125.38825225830078,
"gamma": 90
} | 12 | TiCd2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725280 | [
"O",
"Zn",
"W",
"Hg"
] | [
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80,
80,
80,
80,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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[
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0,
0.2342093139886856... | {
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"c": 5.505782127380371,
"alpha": 90,
"beta": 124.89653778076172,
"gamma": 90
} | 12 | ZnHg2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725300 | [
"F",
"K",
"Sc",
"Tl"
] | [
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19,
19,
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21,
21,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 4 | [
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | K2ScTlF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725313 | [
"F",
"K",
"Y"
] | [
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19,
19,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 20 | 3 | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | K3YF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725327 | [
"Cl",
"K",
"Rb",
"Ru"
] | [
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19,
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37,
37,
37,
44,
44,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 4 | [
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[
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... | {
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"c": 10.852237701416016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | KRb2RuCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725342 | [
"Cl",
"Sc",
"Rb",
"Tl"
] | [
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37,
37,
37,
21,
21,
81,
81,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17
] | 20 | 4 | [
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[
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[
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... | {
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"c": 11.241337776184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Rb2ScTlCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725350 | [
"F",
"Rb",
"Ru",
"Tl"
] | [
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81,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 20 | 4 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 87 | Rb2TlRuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725363 | [
"Cl",
"Sc",
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] | [
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37,
37,
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21,
17,
17,
17,
17,
17,
17,
17,
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] | 20 | 3 | [
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[
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... | {
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"c": 11.323448181152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Rb3ScCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725377 | [
"O",
"S",
"Ba",
"Hg"
] | [
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80,
80,
16,
16,
8,
8,
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8,
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] | 20 | 4 | [
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[
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... | {
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} | 87 | Ba2HgSO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1725384 | [
"O",
"S",
"Ba",
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] | [
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56,
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56,
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16,
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8,
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8,
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} | 87 | Ba2PtSO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1725393 | [
"O",
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82,
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82,
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} | 87 | CdTe(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725396 | [
"O",
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82,
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} | 87 | MgTe(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725402 | [
"O",
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24,
26,
26,
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} | 87 | Sm2CrFeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725407 | [
"O",
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42,
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8,
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} | 87 | Sm2HgMoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725411 | [
"O",
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42,
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46,
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8,
8,
8,
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] | 20 | 4 | [
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[
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} | 87 | Sm2MoPdO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725415 | [
"O",
"Zn",
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] | [
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30,
42,
42,
8,
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8,
8,
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] | 20 | 4 | [
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} | 87 | Sm2ZnMoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725422 | [
"O",
"Cr",
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] | [
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24,
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75,
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} | 87 | Sm2CrReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725434 | [
"O",
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13,
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35,
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] | 20 | 4 | [
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} | 87 | Sr2AlBrO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1725441 | [
"O",
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40,
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35,
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8,
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} | 87 | Sr2ZrBrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1725456 | [
"O",
"Ge",
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] | [
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34,
34,
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8,
8,
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] | 20 | 4 | [
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} | 87 | Sr2GeSeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725466 | [
"O",
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] | [
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28,
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16,
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8,
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8,
8,
8,
8,
8,
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] | 20 | 4 | [
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} | 87 | Sm2NiSO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1725471 | [
"O",
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8,
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] | 40 | 4 | [
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... | {
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} | 225 | Ba2GaAsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725751 | [
"O",
"Ge",
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] | [
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32,
32,
32,
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8,
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8,
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[
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} | 140 | SmGeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725779 | [
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] | [
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22,
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22,
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} | 140 | KTiCl3 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1725785 | [
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} | 140 | MnInCl3 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1725811 | [
"F",
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} | 140 | TlZnF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1725839 | [
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40,
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} | 140 | ErZrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725854 | [
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49,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
... | {
"a": 5.6044721603393555,
"b": 5.6931328773498535,
"c": 8.329228401184082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TbInO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725864 | [
"O",
"In",
"Tl"
] | [
81,
81,
81,
81,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.15883547067642212,
0.3411645293235779,
... | {
"a": 5.792154788970947,
"b": 5.792154788970947,
"c": 8.013826370239258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TlInO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725924 | [
"F",
"Co",
"Rb",
"Tl"
] | [
37,
37,
37,
37,
81,
81,
81,
81,
81,
81,
81,
81,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 4 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
... | {
"a": 8.747159957885742,
"b": 8.747159957885742,
"c": 8.747159957885742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbTl2CoF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1726445 | [
"P",
"Sr",
"Ir"
] | [
38,
38,
38,
38,
15,
15,
15,
15,
77,
77,
77,
77
] | 12 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0... | {
"a": 6.401491641998291,
"b": 6.401491641998291,
"c": 6.401491641998291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SrPIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726481 | [
"P",
"Mo",
"Hf"
] | [
72,
72,
72,
72,
42,
42,
42,
42,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 5.951023101806641,
"b": 5.951023101806641,
"c": 5.951023101806641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfMoP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726772 | [
"Se",
"Pd",
"Bi"
] | [
83,
83,
83,
83,
46,
46,
46,
46,
34,
34,
34,
34
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 6.5690999031066895,
"b": 6.5690999031066895,
"c": 6.5690999031066895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BiPdSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726509 | [
"P",
"S",
"Os"
] | [
15,
15,
15,
15,
76,
76,
76,
76,
16,
16,
16,
16
] | 12 | 3 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 5.675599098205566,
"b": 5.675599098205566,
"c": 5.675599098205566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | POsS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726541 | [
"S",
"Sb",
"Os"
] | [
51,
51,
51,
51,
76,
76,
76,
76,
16,
16,
16,
16
] | 12 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
... | {
"a": 6.117646217346191,
"b": 6.117646217346191,
"c": 6.117646217346191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SbOsS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_vFMiJmbwlbpnDRWGUZ0g6KdYB4CC | [
"P",
"Fe",
"Nb"
] | [
41,
41,
41,
41,
26,
26,
26,
26,
15,
15,
15,
15
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
... | {
"a": 5.553771495819092,
"b": 5.553771495819092,
"c": 5.553771495819092,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | NbFeP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726307 | [
"P",
"Fe",
"Zr"
] | [
40,
40,
40,
40,
26,
26,
26,
26,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.736888408660889,
"b": 5.736888408660889,
"c": 5.736888408660889,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZrFeP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726325 | [
"Mg",
"P",
"Cu"
] | [
12,
12,
12,
12,
29,
29,
29,
29,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.72553014755249,
"b": 5.72553014755249,
"c": 5.72553014755249,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MgCuP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_EawwPqpykCN1vJ2pj_a2xGwWLOvy | [
"P",
"Mn",
"Nb"
] | [
25,
25,
25,
25,
41,
41,
41,
41,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
... | {
"a": 5.63169002532959,
"b": 5.63169002532959,
"c": 5.63169002532959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | MnNbP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726652 | [
"Ge",
"Se",
"Hf"
] | [
72,
72,
72,
72,
32,
32,
32,
32,
34,
34,
34,
34
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 6.371033191680908,
"b": 6.371033191680908,
"c": 6.371033191680908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfGeSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726697 | [
"P",
"Eu",
"Au"
] | [
63,
63,
63,
63,
15,
15,
15,
15,
79,
79,
79,
79
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 6.523402690887451,
"b": 6.523402690887451,
"c": 6.523402690887451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | EuPAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726165 | [
"P",
"Pd",
"Sm"
] | [
62,
62,
62,
62,
15,
15,
15,
15,
46,
46,
46,
46
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
... | {
"a": 6.3636369705200195,
"b": 6.3636369705200195,
"c": 6.3636369705200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SmPPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726459 | [
"S",
"As",
"Th"
] | [
90,
90,
90,
90,
33,
33,
33,
33,
16,
16,
16,
16
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 6.57810115814209,
"b": 6.57810115814209,
"c": 6.57810115814209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ThAsS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726475 | [
"P",
"Fe",
"Co"
] | [
26,
26,
26,
26,
27,
27,
27,
27,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 5.1552653312683105,
"b": 5.1552653312683105,
"c": 5.1552653312683105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | FeCoP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726486 | [
"P",
"Pd",
"Er"
] | [
68,
68,
68,
68,
15,
15,
15,
15,
46,
46,
46,
46
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
... | {
"a": 6.216938495635986,
"b": 6.216938495635986,
"c": 6.216938495635986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ErPPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726507 | [
"S",
"As",
"Rh"
] | [
33,
33,
33,
33,
45,
45,
45,
45,
16,
16,
16,
16
] | 12 | 3 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 5.888505935668945,
"b": 5.888505935668945,
"c": 5.888505935668945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AsRhS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726246 | [
"P",
"V",
"Fe"
] | [
23,
23,
23,
23,
26,
26,
26,
26,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.315423965454102,
"b": 5.315423965454102,
"c": 5.315423965454102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | VFeP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726557 | [
"Na",
"P",
"Mn"
] | [
11,
11,
11,
11,
25,
25,
25,
25,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 5.7339019775390625,
"b": 5.7339019775390625,
"c": 5.7339019775390625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | NaMnP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726853 | [
"P",
"S",
"Fe"
] | [
26,
26,
26,
26,
15,
15,
15,
15,
16,
16,
16,
16
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
... | {
"a": 5.434758186340332,
"b": 5.434758186340332,
"c": 5.434758186340332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | FePS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726595 | [
"Si",
"Se",
"Hf"
] | [
72,
72,
72,
72,
14,
14,
14,
14,
34,
34,
34,
34
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
... | {
"a": 6.27388858795166,
"b": 6.27388858795166,
"c": 6.27388858795166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfSiSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726335 | [
"P",
"Ca",
"Cu"
] | [
20,
20,
20,
20,
29,
29,
29,
29,
15,
15,
15,
15
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
... | {
"a": 6.095662593841553,
"b": 6.095662593841553,
"c": 6.095662593841553,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CaCuP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726630 | [
"P",
"As",
"Os"
] | [
33,
33,
33,
33,
15,
15,
15,
15,
76,
76,
76,
76
] | 12 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0
],
[
0... | {
"a": 5.831017971038818,
"b": 5.831017971038818,
"c": 5.831017971038818,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AsPOs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726666 | [
"S",
"Ge",
"Th"
] | [
90,
90,
90,
90,
32,
32,
32,
32,
16,
16,
16,
16
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 6.572757720947266,
"b": 6.572757720947266,
"c": 6.572757720947266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ThGeS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726408 | [
"P",
"Ni",
"Ta"
] | [
73,
73,
73,
73,
28,
28,
28,
28,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.622954368591309,
"b": 5.622954368591309,
"c": 5.622954368591309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TaNiP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726427 | [
"P",
"Pr",
"Ir"
] | [
59,
59,
59,
59,
15,
15,
15,
15,
77,
77,
77,
77
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 6.359847545623779,
"b": 6.359847545623779,
"c": 6.359847545623779,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PrPIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726171 | [
"Na",
"S",
"Cs"
] | [
55,
55,
55,
55,
11,
11,
11,
11,
16,
16,
16,
16
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
... | {
"a": 7.219261646270752,
"b": 7.219261646270752,
"c": 7.219261646270752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CsNaS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726199 | [
"P",
"Pd",
"Ce"
] | [
58,
58,
58,
58,
15,
15,
15,
15,
46,
46,
46,
46
] | 12 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
... | {
"a": 6.5147929191589355,
"b": 6.5147929191589355,
"c": 6.5147929191589355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CePPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726215 | [
"P",
"Fe",
"Hf"
] | [
72,
72,
72,
72,
26,
26,
26,
26,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.684388637542725,
"b": 5.684388637542725,
"c": 5.684388637542725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfFeP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726229 | [
"P",
"Pd",
"Pr"
] | [
59,
59,
59,
59,
15,
15,
15,
15,
46,
46,
46,
46
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 6.467105865478516,
"b": 6.467105865478516,
"c": 6.467105865478516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PrPPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726524 | [
"Si",
"S",
"Th"
] | [
90,
90,
90,
90,
14,
14,
14,
14,
16,
16,
16,
16
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 6.504551887512207,
"b": 6.504551887512207,
"c": 6.504551887512207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ThSiS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1726298 | [
"P",
"Se",
"Os"
] | [
15,
15,
15,
15,
76,
76,
76,
76,
34,
34,
34,
34
] | 12 | 3 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
... | {
"a": 5.844208240509033,
"b": 5.844208240509033,
"c": 5.844208240509033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | POsSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726313 | [
"P",
"Cu",
"Sr"
] | [
38,
38,
38,
38,
29,
29,
29,
29,
15,
15,
15,
15
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 6.386128902435303,
"b": 6.386128902435303,
"c": 6.386128902435303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SrCuP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726605 | [
"P",
"Tb",
"Pt"
] | [
65,
65,
65,
65,
15,
15,
15,
15,
78,
78,
78,
78
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
... | {
"a": 6.2537336349487305,
"b": 6.2537336349487305,
"c": 6.2537336349487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TbPPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726655 | [
"Si",
"Se",
"Th"
] | [
90,
90,
90,
90,
14,
14,
14,
14,
34,
34,
34,
34
] | 12 | 3 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 6.736682415008545,
"b": 6.736682415008545,
"c": 6.736682415008545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ThSiSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726397 | [
"P",
"Rh",
"La"
] | [
57,
57,
57,
57,
15,
15,
15,
15,
45,
45,
45,
45
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
... | {
"a": 6.43925666809082,
"b": 6.43925666809082,
"c": 6.43925666809082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | LaPRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1726987 | [
"F",
"Ni",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 8.993148803710938,
"b": 8.993148803710938,
"c": 8.993148803710938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cs3NiF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727019 | [
"F",
"K",
"Co",
"In"
] | [
19,
19,
19,
19,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 4 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
... | {
"a": 8.490409851074219,
"b": 8.490409851074219,
"c": 8.490409851074219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KIn2CoF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727056 | [
"C",
"O",
"Ba",
"Ir"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
77,
77,
77,
77,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 8.038278579711914,
"b": 8.038278579711914,
"c": 8.038278579711914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2IrCO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727087 | [
"O",
"Ti",
"Nd",
"W"
] | [
60,
60,
60,
60,
60,
60,
60,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
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0.25
],
[
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[
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[
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[
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... | {
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"c": 7.897586822509766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd2TiWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727138 | [
"O",
"Ru",
"Nd",
"Sm"
] | [
60,
60,
60,
60,
60,
60,
60,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 40 | 4 | [
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"alpha": 90,
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"gamma": 90
} | 225 | Nd2SmRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727158 | [
"O",
"Te",
"Sm",
"Eu"
] | [
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62,
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63,
63,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | SmEu2TeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727176 | [
"Br",
"Dy",
"Tl"
] | [
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66,
66,
66,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 3 | [
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"alpha": 90,
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} | 225 | Dy(TlBr2)3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727193 | [
"Li",
"In",
"I",
"Dy"
] | [
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | LiDy(InI3)2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1431878 | [
"Li",
"Sc",
"Br",
"Tl"
] | [
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35,
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35,
35,
35,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | LiSc(TlBr3)2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1727224 | [
"Li",
"Br",
"Zr",
"Tl"
] | [
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | LiZr(TlBr3)2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1428461 | [
"Ti",
"Br",
"Rb",
"Ag"
] | [
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37,
37,
37,
37,
37,
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37,
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22,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 4 | [
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"alpha": 90,
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} | 225 | Rb2TiAgBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727318 | [
"F",
"K",
"Zr",
"Tl"
] | [
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19,
19,
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19,
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9,
9,
9,
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] | 30 | 4 | [
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"alpha": 90,
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"gamma": 120
} | 166 | K2ZrTlF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727326 | [
"B",
"O",
"Co"
] | [
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27,
27,
27,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 20 | 3 | [
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... | {
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"c": 6.875911712646484,
"alpha": 90,
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} | 74 | CoBO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727337 | [
"O",
"Dy",
"Ir"
] | [
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66,
66,
66,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
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... | {
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"alpha": 90,
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} | 74 | DyIrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727360 | [
"O",
"Mn",
"Mo"
] | [
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25,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
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"alpha": 90,
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} | 74 | MnMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727372 | [
"O",
"Tb",
"Lu"
] | [
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65,
65,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 20 | 3 | [
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"alpha": 90,
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} | 74 | TbLuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727388 | [
"O",
"Ru",
"Tm"
] | [
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69,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
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... | {
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"alpha": 90,
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} | 74 | TmRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727420 | [
"O",
"Mo",
"Dy"
] | [
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66,
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66,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
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... | {
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"alpha": 90,
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} | 74 | DyMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727450 | [
"O",
"In",
"Ho"
] | [
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67,
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67,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 20 | 3 | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 74 | HoInO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727503 | [
"O",
"Yb",
"Ir"
] | [
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77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 20 | 3 | [
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[
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0.5... | {
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"c": 7.656644821166992,
"alpha": 90,
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} | 74 | YbIrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727516 | [
"O",
"Ga",
"Y"
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31,
31,
8,
8,
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8,
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] | 20 | 3 | [
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[
0.5,
0,
0.5
],
[
0,
0.5,
... | {
"a": 5.346365928649902,
"b": 5.3852739334106445,
"c": 7.683402061462402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | YGaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1716221 | [
"O",
"Mn",
"Ba",
"Er"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
68,
68,
68,
68,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
... | {
"a": 8.249066352844238,
"b": 8.249066352844238,
"c": 8.249066352844238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2ErMnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727700 | [
"O",
"As",
"Ru",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 7.689576148986816,
"b": 7.689576148986816,
"c": 7.689576148986816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu2AsRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727733 | [
"Li",
"Cl",
"Eu",
"Tl"
] | [
3,
3,
3,
3,
63,
63,
63,
63,
81,
81,
81,
81,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 4 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
... | {
"a": 10.426568984985352,
"b": 10.426568984985352,
"c": 10.426568984985352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiEu(TlCl3)2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1727748 | [
"Li",
"Cl",
"In",
"Tl"
] | [
3,
3,
3,
3,
81,
81,
81,
81,
49,
49,
49,
49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 4 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
... | {
"a": 10.233752250671387,
"b": 10.233752250671387,
"c": 10.233752250671387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiTl(InCl3)2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
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