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_1717179 | [
"O",
"Cr",
"Sn",
"Ta"
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"alpha": 90,
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} | 225 | TaCr(SnO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717192 | [
"O",
"V",
"Ru",
"Ta"
] | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TaV2RuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717206 | [
"O",
"Ge",
"Zr",
"Ta"
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrTa(GeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717224 | [
"O",
"Nd",
"Yb",
"W"
] | [
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] | 20 | 4 | [
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"alpha": 90,
"beta": 124.57146453857422,
"gamma": 90
} | 12 | YbNd2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717225 | [
"O",
"Ca",
"W",
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2ReWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717239 | [
"O",
"Si",
"Ni",
"Sr"
] | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sr2SiNiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_1717256 | [
"Cl",
"In",
"Cs",
"Yb"
] | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cs2YbInCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1717297 | [
"O",
"Mg",
"Dy",
"Ir"
] | [
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] | 30 | 4 | [
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"c": 12.762956619262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Dy2MgIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717305 | [
"O",
"Ti",
"Te",
"Dy"
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] | 30 | 4 | [
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[
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"c": 12.665399551391602,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Dy2TiTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717318 | [
"O",
"Se",
"Hg",
"Pb"
] | [
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] | 30 | 4 | [
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0.666666686534881... | {
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"c": 13.419422149658203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | HgPb2SeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717325 | [
"O",
"Mg",
"Ge",
"Se"
] | [
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] | 40 | 4 | [
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... | {
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"alpha": 90,
"beta": 90,
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} | 225 | MgGe2SeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717352 | [
"O",
"Ti",
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"Te"
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TiGe2TeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717364 | [
"O",
"V",
"Fe",
"Te"
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] | 40 | 4 | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V2FeTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717391 | [
"O",
"S",
"Ba",
"Yb"
] | [
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 225 | Ba2YbSO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1717412 | [
"F",
"In",
"Cs",
"Eu"
] | [
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[
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... | {
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"alpha": 90,
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} | 225 | Cs2EuInF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1717428 | [
"O",
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... | {
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"alpha": 90,
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"gamma": 90
} | 225 | Eu2ZrSbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717445 | [
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8,
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8,
8,
8,
8
] | 30 | 4 | [
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"alpha": 90,
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} | 148 | Eu2TmSbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717447 | [
"O",
"As",
"Sr",
"Dy"
] | [
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38,
38,
38,
38,
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8,
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8,
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] | 40 | 4 | [
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} | 225 | Sr2DyAsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717462 | [
"O",
"Sr",
"Lu",
"W"
] | [
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38,
38,
38,
38,
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8,
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8,
8,
8,
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] | 40 | 4 | [
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} | 225 | Sr2LuWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717477 | [
"O",
"Ga",
"Eu",
"Bi"
] | [
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63,
63,
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8,
8,
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8,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | EuGa2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717488 | [
"O",
"Cr",
"Gd",
"Bi"
] | [
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64,
64,
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8,
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"alpha": 90,
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} | 225 | GdCr2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717501 | [
"O",
"Cr",
"Ho",
"Bi"
] | [
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | HoCr2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717518 | [
"O",
"Cr",
"Nd",
"Bi"
] | [
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | NdCr2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717532 | [
"O",
"Co",
"Sm",
"Bi"
] | [
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62,
62,
62,
27,
27,
27,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | SmCo2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717545 | [
"O",
"Ru",
"Ag",
"Tb"
] | [
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65,
65,
65,
47,
47,
47,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | TbAg(RuO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717561 | [
"O",
"V",
"Nb",
"Tb"
] | [
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65,
65,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | TbNbV2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717577 | [
"O",
"Cr",
"Tl",
"Bi"
] | [
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81,
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] | 40 | 4 | [
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... | {
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"alpha": 90,
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} | 225 | TlCr2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717592 | [
"O",
"Ti",
"Tm",
"Bi"
] | [
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69,
69,
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22,
22,
22,
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] | 40 | 4 | [
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... | {
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} | 225 | TmTi2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717604 | [
"O",
"Y",
"Ru",
"Bi"
] | [
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39,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | YBi(RuO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717617 | [
"O",
"Sc",
"Y",
"Bi"
] | [
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] | 40 | 4 | [
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... | {
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"alpha": 90,
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} | 225 | YSc2BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717635 | [
"O",
"Zr",
"Pr",
"Eu"
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] | 40 | 4 | [
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... | {
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"alpha": 90,
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} | 225 | PrEu2ZrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717668 | [
"O",
"Sr",
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"Ta"
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] | 30 | 4 | [
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"alpha": 90,
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"gamma": 120
} | 148 | Sr2PrTaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717672 | [
"O",
"V",
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] | [
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] | 30 | 4 | [
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[
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[
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"c": 13.924202919006348,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Sr2PrVO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717673 | [
"O",
"Sr",
"Pr",
"W"
] | [
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38,
38,
38,
38,
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] | 30 | 4 | [
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"gamma": 120
} | 148 | Sr2PrWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717675 | [
"O",
"Se",
"Sr",
"Ru"
] | [
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38,
38,
38,
38,
38,
38,
38,
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44,
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8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
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[
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[
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"alpha": 90,
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} | 225 | Sr2RuSeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717694 | [
"O",
"Sn",
"Ce",
"Re"
] | [
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8,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | Ce2ReSnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717709 | [
"O",
"Zr",
"Pr",
"Re"
] | [
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8,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | Pr2ZrReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717727 | [
"O",
"Cr",
"Pr",
"Eu"
] | [
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59,
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8,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | PrEu2CrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717745 | [
"O",
"V",
"As",
"Sr"
] | [
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38,
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38,
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8,
8,
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8,
8,
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] | 40 | 4 | [
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[
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[
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"alpha": 90,
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} | 225 | Sr2VAsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717762 | [
"O",
"Mn",
"Dy",
"W"
] | [
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66,
66,
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8,
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] | 40 | 4 | [
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[
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"alpha": 90,
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} | 225 | Dy2MnWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717780 | [
"O",
"Sn",
"Re"
] | [
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75,
50,
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8,
8,
8,
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] | 40 | 3 | [
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} | 225 | Re(SnO2)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717793 | [
"O",
"V",
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"Re"
] | [
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] | 40 | 4 | [
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[
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"alpha": 90,
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} | 225 | V2FeReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717806 | [
"Na",
"Cl",
"Eu",
"Tl"
] | [
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17,
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17,
17,
17,
17,
17,
17,
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] | 40 | 4 | [
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} | 225 | NaEu(TlCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1717822 | [
"O",
"Se",
"Ba",
"Nd"
] | [
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] | 30 | 4 | [
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} | 148 | Ba2NdSeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717827 | [
"F",
"Na",
"Ru",
"In"
] | [
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11,
11,
11,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | NaIn2RuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1717842 | [
"O",
"Ni",
"Dy",
"W"
] | [
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[
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... | {
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"alpha": 90,
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} | 225 | Dy2NiWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717855 | [
"O",
"Tm",
"W",
"Hg"
] | [
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] | 40 | 4 | [
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} | 225 | Tm2HgWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717868 | [
"O",
"Fe",
"Ba",
"Tm"
] | [
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] | 40 | 4 | [
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[
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"alpha": 90,
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} | 225 | Ba2TmFeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717888 | [
"F",
"Na",
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"Au"
] | [
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] | 40 | 4 | [
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0.75
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... | {
"a": 8.412074089050293,
"b": 8.412074089050293,
"c": 8.412074089050293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaIn2AuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1717901 | [
"O",
"Ca",
"Pr",
"Re"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
59,
59,
59,
59,
75,
75,
75,
75,
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
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[
0.25,
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0.25
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[
0.75,
0.25,
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[
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[
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[
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[
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[
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[
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... | {
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"c": 8.392817497253418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2PrReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717915 | [
"O",
"Sm",
"Eu",
"Re"
] | [
62,
62,
62,
62,
63,
63,
63,
63,
63,
63,
63,
63,
75,
75,
75,
75,
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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 | [
[
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0
],
[
0,
0,
0.5
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[
0.5,
0.5,
0.5
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[
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[
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[
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[
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[
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... | {
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"c": 8.285074234008789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmEu2ReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1717934 | [
"F",
"K",
"Ta",
"Tl"
] | [
19,
19,
19,
19,
73,
73,
73,
73,
81,
81,
81,
81,
81,
81,
81,
81,
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 | [
[
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0
],
[
0,
0,
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[
0.5,
0.5,
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[
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[
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[
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[
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[
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[
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0.75,
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[
0.25,
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... | {
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"b": 8.83198356628418,
"c": 8.83198356628418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KTaTl2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1717951 | [
"O",
"S",
"Ca",
"Zn"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
30,
30,
30,
30,
16,
16,
16,
16,
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 | [
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[
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[
0.75,
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[
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[
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[
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[
0.25,
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[
0.75,
0.25,
0.25
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[
0,
... | {
"a": 7.3887939453125,
"b": 7.3887939453125,
"c": 7.3887939453125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2ZnSO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1717975 | [
"O",
"As",
"Rh",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
33,
33,
33,
33,
45,
45,
45,
45,
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 | [
[
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[
0.25,
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[
0.25,
0.25,
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],
[
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[
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[
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[
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0.25,
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[
0.75,
0.75,
0.75
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[
0,
... | {
"a": 8.024121284484863,
"b": 8.024121284484863,
"c": 8.024121284484863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2AsRhO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_OfmfO-KMuMbft8HlCdDyQwJ552iX | [
"O",
"Br",
"Rb"
] | [
37,
35,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
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0
]
] | {
"a": 4.133777618408203,
"b": 4.133777618408203,
"c": 4.133777618408203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbBrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1718100 | [
"Mo",
"I",
"Tl"
] | [
81,
42,
53,
53,
53
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 5.781703948974609,
"b": 5.781703948974609,
"c": 5.781703948974609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlMoI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1718119 | [
"B",
"O",
"Te",
"Hg"
] | [
80,
80,
80,
5,
5,
5,
5,
5,
5,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
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[
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[
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... | {
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"b": 5.027961730957031,
"c": 15.954710960388184,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | HgB2TeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718132 | [
"B",
"O",
"Ni",
"Pt"
] | [
28,
28,
28,
5,
5,
5,
5,
5,
5,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
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0
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[
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[
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[
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[
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... | {
"a": 4.658786773681641,
"b": 4.658786773681641,
"c": 14.46823787689209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | NiB2PtO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718144 | [
"B",
"O",
"Ru",
"Sn"
] | [
50,
50,
50,
5,
5,
5,
5,
5,
5,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
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0
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[
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[
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[
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[
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... | {
"a": 4.77174186706543,
"b": 4.77174186706543,
"c": 14.948016166687012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SnB2RuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718159 | [
"B",
"O",
"Ag",
"Tb"
] | [
65,
65,
65,
47,
47,
47,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
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[
1,
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[
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[
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[
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[
0.33333334... | {
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"c": 15.792203903198242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TbAg(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718173 | [
"B",
"O",
"Ti",
"Hg"
] | [
22,
22,
22,
80,
80,
80,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
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[
1,
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[
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[
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[
0.33333334... | {
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"b": 4.853172302246094,
"c": 15.24088191986084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TiHg(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718190 | [
"B",
"O",
"Tm",
"Ta"
] | [
69,
69,
69,
73,
73,
73,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
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0
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[
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[
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[
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[
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[
0.66666668... | {
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"c": 15.529403686523438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TmTa(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718206 | [
"B",
"O",
"Cr",
"Yb"
] | [
70,
70,
70,
24,
24,
24,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
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[
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[
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[
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[
0.66666668... | {
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"c": 15.1710844039917,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | YbCr(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718221 | [
"B",
"O",
"Fe",
"Zr"
] | [
40,
40,
40,
26,
26,
26,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
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[
1,
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],
[
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[
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[
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[
0.33333334... | {
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"c": 15.147236824035645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrFe(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718283 | [
"O",
"Mg",
"Ru",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
12,
12,
12,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
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[
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[
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[
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[
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0.5821291... | {
"a": 5.629980087280273,
"b": 5.629980087280273,
"c": 13.1918363571167,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ce2MgRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718298 | [
"O",
"Mn",
"Ni",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
25,
25,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
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[
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[
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[
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[
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0.58307248... | {
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"c": 13.128854751586914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ce2MnNiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718324 | [
"O",
"Mn",
"Cu",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
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[
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[
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[
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[
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0.58413285... | {
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"b": 5.388773441314697,
"c": 12.698516845703125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Eu2MnCuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1718389 | [
"O",
"Te",
"La",
"Hg"
] | [
57,
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tar:OQMD_1718420 | [
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tar:OQMD_1718448 | [
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tar:OQMD_1718482 | [
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tar:OQMD_1718502 | [
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tar:OQMD_1718520 | [
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tar:OQMD_1718548 | [
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} | 148 | CeNd2TeO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1718566 | [
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tar:OQMD_1718588 | [
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tar:OQMD_1718609 | [
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tar:OQMD_1718633 | [
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tar:OQMD_1718662 | [
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} | 148 | TaGe2TeO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1718681 | [
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} | 148 | V2CoMoO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1718701 | [
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} | 148 | V2TePtO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1718737 | [
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} | 148 | NdB2TeO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1718754 | [
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tar:OQMD_1718767 | [
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tar:OQMD_1718784 | [
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tar:OQMD_1718801 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | TiFe2F8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1718820 | [
"Cl",
"Ge",
"Br",
"Cs"
] | [
55,
55,
55,
55,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
17,
17,
17,
17
] | 18 | 4 | [
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[
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[
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[
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[
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"c": 10.754923820495605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cs2Ge(Br2Cl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1718843 | [
"Br",
"I",
"Pt",
"Tl"
] | [
81,
81,
81,
81,
78,
78,
53,
53,
53,
53,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 4 | [
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[
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[
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[
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[
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"c": 9.229284286499023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl2Pt(IBr2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1718855 | [
"F",
"Pt",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
78,
78,
78,
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9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 3 | [
[
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0.75
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[
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[
0.25,
0.25,
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[
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[
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[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 8.059422492980957,
"b": 8.059422492980957,
"c": 8.059422492980957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl2PtF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1718876 | [
"H",
"Ni",
"Cd"
] | [
48,
48,
48,
48,
28,
28,
28,
28,
28,
28,
28,
28,
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1,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
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[
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[
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0,
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],
[
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[
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... | {
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"b": 6.2358717918396,
"c": 6.2358717918396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cd(NiH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1718893 | [
"H",
"Fe",
"Ni"
] | [
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26,
26,
26,
26,
26,
26,
26,
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28,
28,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
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[
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[
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[
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[
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[
0.75,
0.75,
0.75
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[
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... | {
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"c": 5.8740057945251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe2NiH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1718905 | [
"H",
"Mn",
"Cu"
] | [
25,
25,
25,
25,
29,
29,
29,
29,
29,
29,
29,
29,
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1,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
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[
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0,
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[
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[
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[
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[
0.25,
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0.25
],
[
0.75,
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... | {
"a": 6.117730140686035,
"b": 6.117730140686035,
"c": 6.117730140686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn(CuH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1718921 | [
"H",
"Ti",
"Zn"
] | [
22,
22,
22,
22,
30,
30,
30,
30,
30,
30,
30,
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1,
1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
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[
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[
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[
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[
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[
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[
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[
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],
[
0.75,
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... | {
"a": 6.622609615325928,
"b": 6.622609615325928,
"c": 6.622609615325928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti(ZnH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1718933 | [
"H",
"V",
"Zn"
] | [
23,
23,
23,
23,
30,
30,
30,
30,
30,
30,
30,
30,
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
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0.75
],
[
0.25,
0.25,
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],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 6.470151901245117,
"b": 6.470151901245117,
"c": 6.470151901245117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | V(ZnH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1718948 | [
"F",
"Pr",
"Tl"
] | [
59,
59,
59,
59,
81,
81,
81,
81,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
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0.75
],
[
0.25,
0.25,
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[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 8.187053680419922,
"b": 8.187053680419922,
"c": 8.187053680419922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrTl2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1718975 | [
"Cl",
"Mo",
"Tl"
] | [
81,
81,
81,
81,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0,
0,
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],
[
0.5,
0.5,
0.5
],
[
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0.23735812306404114,
0
],
[
0.26264187693595886,
0.26264187693595886,... | {
"a": 7.134468078613281,
"b": 7.134468078613281,
"c": 9.746658325195312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl2MoCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1282060 | [
"Cl",
"In",
"Pt"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36 | 3 | [
[
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0.75
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[
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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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[
0.75,
0.75,
0.75
],
[
0,
... | {
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"b": 9.84260082244873,
"c": 9.84260082244873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In2PtCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1719025 | [
"K",
"Ru",
"I"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
44,
44,
44,
44,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 36 | 3 | [
[
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0.75
],
[
0.25,
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[
0.25,
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[
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[
0.75,
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],
[
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],
[
0.75,
0.25,
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[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 11.27684211730957,
"b": 11.27684211730957,
"c": 11.27684211730957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2RuI6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1719250 | [
"F",
"In",
"Bi"
] | [
49,
49,
49,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
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],
[
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],
[
1,
0,
0.5
],
[
0.66666668... | {
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"b": 5.071388244628906,
"c": 14.646900177001953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | InBiF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1719265 | [
"F",
"V",
"Ta"
] | [
73,
73,
73,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
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0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
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],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
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"b": 4.858281135559082,
"c": 14.01730728149414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TaVF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
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