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_1745878 | [
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} | 71 | LiSm2HO3 | electrolyte_relevant | true | 2 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1745892 | [
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} | 141 | CrMoO4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1745941 | [
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} | 1 | Ba4Cd2Te2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745993 | [
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} | 35 | Ba4Cr2W2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1746014 | [
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} | 38 | Ba4Y2Os2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1542951 | [
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} | 1 | Ba4Cu2Tc2O11 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1542958 | [
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} | 1 | Ba4Nb2Bi2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1746095 | [
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"Ba",
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} | 1 | Ba4Ir2Pb2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1542983 | [
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} | 8 | Ba4Na2Se2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1746219 | [
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} | 1 | Ba4Re2Ag2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1747713 | [
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} | 166 | BaDyO2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1747729 | [
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} | 166 | RbVSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1747766 | [
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} | 2 | LiScCr2(H2O5)2 | electrolyte_relevant | true | 1 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1747771 | [
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} | 19 | HRhN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1747779 | [
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} | 113 | InAgTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1747792 | [
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} | 111 | LiIn5Te8 | general_inorganic | true | 1 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1747802 | [
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} | 111 | Tl5AgSe8 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1747811 | [
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} | 70 | Cs2ReAgS4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1747823 | [
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} | 70 | Rb2ReAgS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1747848 | [
"O",
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"Pr",
"Yb"
] | [
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70,
59,
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51,
51,
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8
] | 8 | 4 | [
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} | 129 | YbPrSbO | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1747864 | [
"Cl",
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17
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} | 129 | BaCdSbCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1747881 | [
"O",
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} | 129 | NaSmTeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
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tar:OQMD_1747904 | [
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} | 72 | Na3LiS2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1747922 | [
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} | 121 | LaCu2GeTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1747936 | [
"O",
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] | [
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} | 123 | BaDy2(AgO2)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1747954 | [
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} | 36 | CuAg2SI2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1747973 | [
"Li",
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} | 161 | Li3AsS3 | electrolyte_relevant | true | 18 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1747999 | [
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} | 156 | Cr2Ag6ClO7F3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1748004 | [
"O",
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} | 15 | NaMgTeO4F | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1748018 | [
"N",
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} | 72 | Tl2NCl3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1748033 | [
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} | 4 | Ba2DyAlO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748072 | [
"O",
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] | [
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} | 163 | YbTiCrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748087 | [
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} | 163 | SrLiNiCl6 | electrolyte_relevant | true | 2 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1748106 | [
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} | 2 | AlH2PbCl3O2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1748113 | [
"F",
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] | [
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] | 6 | 3 | [
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} | 123 | TlPdF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1748122 | [
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} | 2 | LiPHPdO5 | electrolyte_relevant | true | 2 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1748136 | [
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} | 72 | K2LiP2Pd | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1748148 | [
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} | 15 | LiTi2FeO6 | electrolyte_relevant | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1748157 | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
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} | 15 | NaScTi2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748167 | [
"O",
"Na",
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11,
11,
11,
11,
11,
11,
70,
70,
8,
8,
8,
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8,
8,
8,
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] | 20 | 3 | [
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} | 59 | Na5YbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748186 | [
"O",
"P",
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15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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"alpha": 90,
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"gamma": 120
} | 181 | CuPO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1748192 | [
"B",
"O",
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"alpha": 90,
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} | 44 | Cs2B2As2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748204 | [
"B",
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
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} | 155 | BaB4O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748218 | [
"O",
"Mn",
"Ba",
"Dy"
] | [
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"alpha": 90,
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} | 139 | BaDy2Mn2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748231 | [
"O",
"Al",
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13,
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8,
8,
8,
8,
8,
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] | 28 | 3 | [
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[
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"alpha": 90,
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} | 40 | Al2HgO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748237 | [
"O",
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8,
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8,
8,
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] | 32 | 3 | [
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[
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"alpha": 90,
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} | 63 | Fe2IrO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748249 | [
"O",
"Mg",
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32,
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8,
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8,
8,
8,
8,
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8,
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] | 32 | 3 | [
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} | 63 | MgGe2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748262 | [
"O",
"Al",
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8,
8,
8,
8,
8,
8,
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8,
8,
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} | 155 | NdAl4(FeO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748279 | [
"B",
"O",
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} | 155 | NdB4(PdO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748294 | [
"P",
"Pr",
"Yb"
] | [
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70,
70,
70,
70,
70,
59,
59,
15,
15,
15,
15,
15,
15
] | 14 | 3 | [
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} | 194 | Yb3PrP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748312 | [
"C",
"Al",
"La"
] | [
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57,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
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[
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"alpha": 90,
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"gamma": 120
} | 194 | La(AlC)3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748325 | [
"S",
"Pd",
"Cs"
] | [
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55,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
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16,
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] | 18 | 3 | [
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"gamma": 120
} | 194 | Cs2Pd3S4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1748342 | [
"S",
"Cl",
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] | [
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82,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
17,
17
] | 18 | 4 | [
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"alpha": 90,
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"gamma": 120
} | 186 | AsPb3S4Cl | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1748357 | [
"Cu",
"As",
"Se",
"Br"
] | [
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29,
29,
29,
29,
29,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35
] | 18 | 4 | [
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... | {
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"gamma": 120
} | 186 | Cu3AsSe4Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1748372 | [
"O",
"Cl",
"K",
"Mo",
"Rh"
] | [
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19,
42,
42,
45,
45,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 18 | 5 | [
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"alpha": 90,
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} | 129 | KMoRhClO5 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1748390 | [
"Cu",
"Te",
"Re"
] | [
29,
29,
29,
75,
52,
52,
52,
52
] | 8 | 3 | [
[
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[
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[
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0.74... | {
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"alpha": 90,
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} | 215 | Cu3ReTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748407 | [
"F",
"Ru",
"Cd"
] | [
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48,
48,
44,
44,
44,
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9,
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9,
9,
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9,
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9,
9,
9,
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] | 24 | 3 | [
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[
0.33333334... | {
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} | 148 | CdRuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1748435 | [
"H",
"O",
"As",
"Hg"
] | [
80,
80,
33,
33,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | [
[
0.5,
0.7689364552497864,
0.25
],
[
0.5,
0.231063574552536,
0.75
],
[
0,
0.7945891618728638,
0.75
],
[
0,
0.20541082322597504,
0.25
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[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.8171249032020569,
0.622536838054657,
... | {
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"b": 6.566547870635986,
"c": 5.341990947723389,
"alpha": 90,
"beta": 91.04987335205078,
"gamma": 90
} | 13 | HgAsHO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748447 | [
"K",
"As",
"Pb"
] | [
19,
19,
33,
33,
82,
82
] | 6 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
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[
0.3333333432674408,
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[
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[
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0.75... | {
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"b": 5.0053935050964355,
"c": 10.061544418334961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KAsPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748459 | [
"H",
"Sb",
"Eu"
] | [
63,
63,
51,
51,
1,
1
] | 6 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
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[
0.3333333432674408,
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[
0.6666666865348816,
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0.75... | {
"a": 4.2730584144592285,
"b": 4.2730584144592285,
"c": 8.562968254089355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuSbH | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748479 | [
"N",
"As"
] | [
33,
33,
33,
33,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0.4322572946548462
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[
0.5,
0,
0.1822572946548462
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[
0.5,
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[
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[
0.5,
0.5,
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],
[
0,
0.5,
0.23374326527118683
],
[
0,
0,
0.9837... | {
"a": 2.844058036804199,
"b": 2.844058036804199,
"c": 13.074975967407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | AsN | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748513 | [
"Cu",
"Se",
"Sr"
] | [
38,
38,
38,
38,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
0.25,
0.24905794858932495,
0.31473952531814575
],
[
0.75,
0.750942051410675,
0.6852604746818542
],
[
0.75,
0.25094205141067505,
0.8147395253181458
],
[
0.25,
0.749057948589325,
0.18526045978069305
],
[
0.75,
0.057378001511096954,
0.098742... | {
"a": 4.09899377822876,
"b": 9.617366790771484,
"c": 10.520618438720703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr(CuSe)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748523 | [
"Zn",
"Sr",
"Sb"
] | [
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 3 | [
[
0.25,
0.24358192086219788,
0.3050583004951477
],
[
0.75,
0.7564181089401245,
0.6949416995048523
],
[
0.75,
0.2564180791378021,
0.8050583004951477
],
[
0.25,
0.7435818910598755,
0.1949417144060135
],
[
0.75,
0.06985951215028763,
0.11112415... | {
"a": 4.443089962005615,
"b": 10.476658821105957,
"c": 11.608786582946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr(ZnSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748539 | [
"Cr",
"As",
"Sn"
] | [
24,
24,
24,
24,
50,
50,
50,
50,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
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[
0.5,
0.5,
0.5
],
[
0.5,
0,
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[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.2218564748764038,
0.25,
0.125
],
... | {
"a": 5.9410719871521,
"b": 5.9410719871521,
"c": 12.051478385925293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CrSnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748552 | [
"Ge",
"As",
"La"
] | [
57,
57,
57,
57,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0,
0.5
],
[
0,
0.5,
0.75
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0,
0,
0
],
[
0.5,
0,
0.75
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[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.1953350156545639,
0.25,
0.125
],
... | {
"a": 7.086437702178955,
"b": 7.086437702178955,
"c": 8.214015007019043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | LaGeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748568 | [
"Cu",
"Te",
"Lu"
] | [
71,
71,
71,
71,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
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[
0,
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0
],
[
0,
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[
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0.5
],
[
0.5,
0,
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],
[
0.21440798044204712,
0.75,
0.125
],
... | {
"a": 6.384051322937012,
"b": 6.384051322937012,
"c": 12.748579978942871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | LuCuTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748585 | [
"Se",
"Ag",
"Yb"
] | [
70,
70,
70,
70,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
0,
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[
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0
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0,
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[
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[
0.5,
0,
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],
[
0.21835258603096008,
0.75,
0.125
],
... | {
"a": 6.395247936248779,
"b": 6.395247936248779,
"c": 12.085368156433105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | YbAgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748602 | [
"O",
"F",
"As",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | 36 | 4 | [
[
0.9964791536331177,
0.5,
0.7946953773498535
],
[
0.003520870115607977,
0.5,
0.20530463755130768
],
[
0.7500274181365967,
0.5,
0.36087551712989807
],
[
0.24997256696224213,
0.5,
0.6391244530677795
],
[
0,
0,
0.5
],
[
0.496479123830... | {
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"b": 5.677450180053711,
"c": 8.858892440795898,
"alpha": 90,
"beta": 115.87693786621094,
"gamma": 90
} | 12 | Pr5As2O10F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1748621 | [
"O",
"Fe",
"Se",
"Yb"
] | [
70,
70,
70,
70,
26,
26,
26,
26,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
[
0,
0,
0.30027809739112854
],
[
0.5,
0.5,
0.19972188770771027
],
[
0.5,
0.5,
0.8002781271934509
],
[
0,
0,
0.6997218728065491
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
... | {
"a": 4.085418224334717,
"b": 4.085418224334717,
"c": 17.656883239746094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb2Fe2Se2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748638 | [
"O",
"Mn",
"Se",
"Yb"
] | [
70,
70,
70,
70,
25,
25,
25,
25,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
[
0,
0,
0.3003368377685547
],
[
0.5,
0.5,
0.19966314733028412
],
[
0.5,
0.5,
0.8003368377685547
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[
0,
0,
0.6996631622314453
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
... | {
"a": 4.149695873260498,
"b": 4.149695873260498,
"c": 16.999818801879883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb2Mn2Se2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748649 | [
"Te",
"Hf"
] | [
72,
72,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.23709574341773987
],
[
0.5,
0,
0.7629042863845825
],
[
0,
0,
0
],
[
0.5,
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0
],
[
0,
0.5,
0.6248598694801331
],
[
0.5,
0,
0.37514013051986694
]
] | {
"a": 4.667725086212158,
"b": 4.667725086212158,
"c": 7.575969219207764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HfTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748664 | [
"S",
"K",
"Sn",
"Tl"
] | [
19,
19,
81,
81,
50,
16,
16,
16,
16,
16,
16
] | 11 | 4 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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[
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[
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],
[
0,
0,
0
],
[
0,
0.3160010576248169... | {
"a": 6.730374336242676,
"b": 6.730374336242676,
"c": 7.557322025299072,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | K2Tl2SnS6 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1748679 | [
"Na",
"As",
"Yb"
] | [
11,
11,
11,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
1,
1,
0.5
],
[
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[
0,
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],
[
0.6666666865348816,
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],... | {
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"b": 4.9801836013793945,
"c": 32.0433464050293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NaYb4As3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748698 | [
"O",
"Cl",
"K",
"Gd"
] | [
19,
64,
64,
64,
64,
17,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
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[
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[
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],
[
0.3333333432674408,
0.66666668653... | {
"a": 6.6835246086120605,
"b": 6.6835246086120605,
"c": 8.644083023071289,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | KGd4ClO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1748712 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 28 | 2 | [
[
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0.053894270211458206,
0.053894270211458206
],
[
0.8038942813873291,
0.1961057335138321,
0.6961057186126709
],
[
0.4461057186126709,
0.9461057186126709,
0.5538942813873291
],
[
0.1961057335138321,
0.3038942813873291,
0.69610571861267... | {
"a": 7.259278297424316,
"b": 7.259278297424316,
"c": 7.259278297424316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Ir4C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1748736 | [
"B",
"O",
"Ba",
"La",
"Pt"
] | [
56,
56,
57,
57,
5,
5,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 5 | [
[
0,
0,
0.48768365383148193
],
[
0.5,
0.5,
0.48768365383148193
],
[
0,
0,
0.0010147399734705687
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[
0.5,
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[
0,
0.5,
0.24352164566516876
],
[
0.5,
0,
0.24352164566516876
],
[
0,
0.5,
... | {
"a": 5.594142913818359,
"b": 5.594142913818359,
"c": 8.120346069335938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 100 | BaLaBPtO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748738 | [
"B",
"O",
"Ti",
"Ba",
"La"
] | [
56,
56,
57,
57,
22,
22,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 5 | [
[
0,
0,
0.47454768419265747
],
[
0.5,
0.5,
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],
[
0,
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0.9855209589004517
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[
0.5,
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[
0,
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],
[
0.5,
0,
0.7451586127281189
],
[
0,
0.5,
0.26... | {
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"b": 5.6136860847473145,
"c": 7.477709770202637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 100 | BaLaTiBO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1748744 | [
"B",
"O",
"Cu",
"Ba",
"Er"
] | [
56,
56,
68,
68,
29,
29,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 5 | [
[
0,
0,
0.5114614963531494
],
[
0.5,
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],
[
0,
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],
[
0.5,
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[
0,
0.5,
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],
[
0.5,
0,
0.7938508987426758
],
[
0,
0.5,
... | {
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"oxide"
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tar:OQMD_1748760 | [
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tar:OQMD_1748778 | [
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tar:OQMD_1748796 | [
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tar:OQMD_1748807 | [
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tar:OQMD_1748828 | [
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tar:OQMD_1748846 | [
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tar:OQMD_1748861 | [
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tar:OQMD_1748878 | [
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tar:OQMD_1748897 | [
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tar:OQMD_1748939 | [
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tar:OQMD_1748958 | [
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tar:OQMD_1748969 | [
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tar:OQMD_1748984 | [
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} | 182 | Ba(PdO2)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1749004 | [
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tar:OQMD_1749020 | [
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} | 66 | Ba(ScSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749037 | [
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} | 66 | Ba(ScTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749058 | [
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tar:OQMD_1749072 | [
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tar:OQMD_1749087 | [
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} | 123 | Na5HSO2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1749106 | [
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],
[
0.15987415611743927,
0.34012582898139954,
0
],
[
0.15987415611743927,
0.6598741412162781,
0.5
... | {
"a": 7.8820929527282715,
"b": 7.8820929527282715,
"c": 13.524942398071289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Pr2MnPbS5 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749120 | [
"S",
"Mn",
"Sr",
"Nd"
] | [
38,
38,
38,
38,
60,
60,
60,
60,
60,
60,
60,
60,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36 | 4 | [
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.16042578220367432,
0.3395742177963257,
0
],
[
0.8395742177963257,
0.6604257822036743,
0
],
[
0.6604257822036743,
0.16042578220367432,
... | {
"a": 7.834092617034912,
"b": 7.834092617034912,
"c": 13.55260181427002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | SrNd2MnS5 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749144 | [
"Cl",
"Rb",
"Pd"
] | [
37,
37,
46,
46,
17,
17,
17,
17,
17,
17
] | 10 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16786104440689087,
0.8321389555931091,
0.75
],
[
0.8321389555931091,
0.16786104440689087,
0.... | {
"a": 7.014196395874023,
"b": 7.014196395874023,
"c": 5.9974141120910645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RbPdCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
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