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_1729715 | [
"F",
"Pd",
"Gd"
] | [
64,
46,
9,
9,
9,
9,
9,
9
] | 8 | 3 | [
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[
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[
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[
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[
0.7951... | {
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"alpha": 90.29181671142578,
"beta": 116.60171508789062,
"gamma": 118.56478118896484
} | 2 | GdPdF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729739 | [
"F",
"Ni",
"Lu"
] | [
71,
71,
71,
28,
28,
28,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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] | 24 | 3 | [
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[
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"c": 13.576955795288086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | LuNiF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729751 | [
"F",
"Ni",
"As"
] | [
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28,
28,
33,
33,
33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
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[
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"alpha": 90,
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} | 148 | NiAsF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729771 | [
"F",
"Al",
"Yb"
] | [
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70,
70,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
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[
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"alpha": 90,
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"gamma": 120
} | 148 | YbAlF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729780 | [
"F",
"Ho",
"Yb"
] | [
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67,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
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[
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"alpha": 90,
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"gamma": 120
} | 148 | YbHoF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729800 | [
"Cl",
"Mn",
"Tl"
] | [
25,
25,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 3 | [
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[
0.08078408241271973,... | {
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"alpha": 90,
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} | 14 | MnTlCl4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729805 | [
"F",
"Ga",
"Tl"
] | [
81,
81,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 3 | [
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[
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"alpha": 90,
"beta": 100.49880981445312,
"gamma": 90
} | 14 | TlGaF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729814 | [
"F",
"Ag",
"Au"
] | [
47,
47,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 3 | [
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[
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... | {
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"alpha": 90,
"beta": 114.30821990966797,
"gamma": 90
} | 14 | AgAuF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729819 | [
"F",
"As",
"Tl"
] | [
81,
81,
33,
33,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 3 | [
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[
0.03498801961541176... | {
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"alpha": 90,
"beta": 104.0074462890625,
"gamma": 90
} | 14 | TlAsF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729842 | [
"Be",
"F",
"Fe"
] | [
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4,
4,
4,
26,
26,
26,
26,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BeFeF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729854 | [
"Be",
"F",
"Te"
] | [
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4,
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52,
52,
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52,
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9,
9,
9,
9,
9,
9,
9,
9,
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9,
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[
0,
0... | {
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"alpha": 90,
"beta": 90,
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} | 225 | BeTeF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729884 | [
"F",
"As",
"Tl"
] | [
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9,
9,
9,
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9,
9,
9,
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] | 32 | 3 | [
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... | {
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"alpha": 90,
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} | 225 | TlAsF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729903 | [
"F",
"Cd",
"W"
] | [
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74,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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... | {
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"alpha": 90,
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} | 225 | CdWF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729918 | [
"F",
"Ru",
"Er"
] | [
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44,
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44,
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9,
9,
9,
9,
9,
9,
9,
9,
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[
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"alpha": 90,
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} | 225 | ErRuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729935 | [
"F",
"Eu",
"Pt"
] | [
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[
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"alpha": 90,
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} | 225 | EuPtF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729950 | [
"F",
"Mn",
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] | [
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} | 225 | HoMnF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729974 | [
"F",
"Mo",
"La"
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} | 225 | LaMoF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729991 | [
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} | 225 | LaWF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1730006 | [
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tar:OQMD_1730026 | [
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tar:OQMD_1730039 | [
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tar:OQMD_1730052 | [
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tar:OQMD_1730068 | [
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tar:OQMD_1730188 | [
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} | 12 | MnAs(SCl3)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730200 | [
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} | 12 | SNCl3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730218 | [
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} | 12 | Eu2ReBiO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730230 | [
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} | 12 | Nd2NbBiO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730253 | [
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} | 12 | Eu2DyNbO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730266 | [
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} | 12 | Nd2DyNbO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730278 | [
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} | 12 | Nd3AsO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730294 | [
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} | 12 | NdEu2RuO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730306 | [
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} | 12 | Eu2TmTaO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730318 | [
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} | 12 | LaNd2ReO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730326 | [
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} | 12 | Nd2TmTaO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730343 | [
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} | 12 | MnRu(SF3)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730363 | [
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} | 12 | Eu2HoWO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730384 | [
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} | 12 | CeNd2IrO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1730399 | [
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} | 12 | Nd2EuIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730411 | [
"O",
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} | 12 | TbIr(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730419 | [
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} | 12 | SrEu2ReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730434 | [
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} | 12 | PrNd2AsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730456 | [
"O",
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} | 12 | Eu2SbAuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730474 | [
"Li",
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} | 87 | LiOs(PbO3)2 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1730485 | [
"O",
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} | 87 | Sr2TlClO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1730499 | [
"O",
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} | 87 | Nd2AlReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730505 | [
"O",
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} | 87 | Nd2InReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730522 | [
"O",
"Br",
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35,
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} | 87 | Sr2AuBrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1730549 | [
"O",
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] | [
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} | 87 | Sr2YbMnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730565 | [
"O",
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41,
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} | 87 | Eu2HoNbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730579 | [
"O",
"La",
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73,
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] | 20 | 4 | [
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"alpha": 90,
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} | 87 | LaNd2TaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730592 | [
"O",
"Nd",
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] | [
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} | 87 | Nd2LuTaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730606 | [
"O",
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} | 87 | Sr2HoAsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730624 | [
"O",
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} | 87 | LaNd2ReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730642 | [
"O",
"V",
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} | 87 | Nd2VGaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730651 | [
"O",
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"Ce",
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] | 20 | 4 | [
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} | 87 | CeEu2NbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730665 | [
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] | 20 | 4 | [
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[
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} | 87 | Eu2NbInO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730680 | [
"O",
"Nd",
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] | [
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} | 87 | Nd2GdReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730697 | [
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"Nb",
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41,
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} | 87 | YbEu2NbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730709 | [
"O",
"Nd",
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"W"
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74,
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} | 87 | Nd2HoWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730722 | [
"O",
"Sb",
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} | 87 | TbEu2SbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730765 | [
"O",
"Ba",
"Pr"
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59,
59,
59,
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8,
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8,
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] | 20 | 3 | [
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"alpha": 90,
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} | 140 | BaPrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730811 | [
"O",
"W",
"Pb"
] | [
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74,
8,
8,
8
] | 5 | 3 | [
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] | {
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"alpha": 90,
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} | 221 | PbWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730846 | [
"F",
"Cs",
"Tm"
] | [
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69,
9,
9,
9
] | 5 | 3 | [
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} | 221 | CsTmF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1730861 | [
"F",
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66,
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} | 140 | RbDyF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1730879 | [
"O",
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27,
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} | 140 | DyCoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730895 | [
"O",
"Eu",
"Lu"
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71,
71,
71,
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} | 140 | EuLuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730913 | [
"O",
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27,
27,
27,
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... | {
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"alpha": 90,
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} | 140 | ScCoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730933 | [
"O",
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21,
21,
21,
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... | {
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} | 140 | TmScO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730947 | [
"O",
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31,
31,
31,
8,
8,
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"alpha": 90,
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} | 140 | HoGaO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1730963 | [
"O",
"Y",
"Ru"
] | [
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44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
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"alpha": 90,
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} | 140 | YRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731016 | [
"F",
"K",
"In",
"Dy"
] | [
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] | 40 | 4 | [
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} | 225 | KDyIn2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1731020 | [
"F",
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"Tl"
] | [
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} | 225 | KGdTl2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1731042 | [
"Li",
"F",
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} | 225 | LiTlIn2F6 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
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] | external_cif_tar |
tar:OQMD_1731120 | [
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"O",
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} | 148 | HoFe(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731132 | [
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] | 30 | 4 | [
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} | 148 | LaCo(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731146 | [
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] | [
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} | 148 | MgMn(TeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731158 | [
"C",
"O",
"Mn",
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} | 148 | MnPd(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731173 | [
"C",
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} | 148 | TiPb(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731191 | [
"C",
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} | 148 | YbHo(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731204 | [
"O",
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} | 87 | ReAg(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731226 | [
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} | 225 | Cs2LiHoF6 | electrolyte_relevant | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731384 | [
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} | 166 | Sm2PI | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1731394 | [
"Se",
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46,
46,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
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} | 166 | TlPdSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731411 | [
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] | 12 | 3 | [
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} | 166 | NdAgO2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1731441 | [
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} | 166 | LiRuO2 | electrolyte_relevant | true | 3 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731453 | [
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tar:OQMD_1731467 | [
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} | 19 | CrHN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731478 | [
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} | 113 | HoCuTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731491 | [
"F",
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} | 140 | TiPbF4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731518 | [
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} | 70 | K2MnCuS4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731527 | [
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} | 70 | K2CuAsSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731553 | [
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} | 129 | CeCuSbO | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731562 | [
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52,
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] | 8 | 4 | [
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} | 129 | BaTeAuF | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731577 | [
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] | 8 | 4 | [
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} | 129 | BaCuSbF | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1731590 | [
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44,
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[
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0,
0.2244... | {
"a": 3.941696882247925,
"b": 3.941696882247925,
"c": 12.92254638671875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | KLaRuO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731612 | [
"O",
"Na",
"Ge",
"Re"
] | [
11,
11,
11,
11,
75,
75,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.3333333432674408,
0.6666666865348816,
0.5411449074745178
],
[
0.6666666865348816,
0.3333333432674408,
0.45885512232780457
],
[
0.3333333432674408,
0.6666666865348816,
0.9588550925254822
],
[
0.6666666865348816,
0.3333333432674408,
0.04114488139748573
... | {
"a": 5.164328098297119,
"b": 5.164328098297119,
"c": 10.25765609741211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 163 | Na2ReGeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1731627 | [
"Co",
"Cu",
"Te",
"Hg"
] | [
27,
27,
29,
29,
29,
29,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7193086743354797,
0.7193086743354797,
... | {
"a": 6.116056442260742,
"b": 6.116056442260742,
"c": 11.66894817352295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | CoCu2HgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731642 | [
"V",
"Cu",
"Sn",
"Te"
] | [
23,
23,
29,
29,
29,
29,
50,
50,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7243911027908325,
0.7243911027908325,
... | {
"a": 6.23224401473999,
"b": 6.23224401473999,
"c": 12.3335599899292,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | VCu2SnTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731656 | [
"Cu",
"Zn",
"Te",
"W"
] | [
30,
30,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
74,
74
] | 16 | 4 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.7454856038093567,
0.7454856038093567,
0.37069982290267944
],
[
0.2454856038093567,
0.754... | {
"a": 6.114110469818115,
"b": 6.114110469818115,
"c": 11.933547973632812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | ZnCu2Te4W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1731673 | [
"Mn",
"Se",
"Ag",
"Ba"
] | [
56,
56,
25,
25,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.6855906844139099
],
[
0,
0.5,
0.8144093155860901
],
[
0,
0.5,
0.18559065461158752
],
[
0.5,
0,
0.3144093453884125
... | {
"a": 6.60292911529541,
"b": 7.6834187507629395,
"c": 8.302730560302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 23 | BaMn(AgSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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