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_1727786 | [
"Cl",
"K",
"In",
"Ho"
] | [
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"alpha": 90,
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"gamma": 90
} | 225 | KHo(InCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727802 | [
"Cl",
"K",
"Y",
"Tl"
] | [
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"alpha": 90,
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"gamma": 90
} | 225 | KY(TlCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727816 | [
"Li",
"Cl",
"In",
"Ir"
] | [
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17,
17,
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] | 40 | 4 | [
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"alpha": 90,
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} | 225 | LiIn2IrCl6 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1727831 | [
"Na",
"Cl",
"La",
"Tl"
] | [
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17,
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17,
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17,
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] | 40 | 4 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaLa(TlCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727847 | [
"Na",
"K",
"Br",
"La"
] | [
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35,
35,
35,
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] | 40 | 4 | [
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[
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... | {
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"c": 11.531477928161621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2NaLaBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727863 | [
"Na",
"Br",
"Gd",
"Tl"
] | [
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 40 | 4 | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaGd(TlBr3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727924 | [
"Cl",
"K",
"Nd",
"Tl"
] | [
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17,
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17,
17,
17,
17,
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17,
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] | 40 | 4 | [
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... | {
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"c": 11.274248123168945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KNd(TlCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727939 | [
"Cl",
"In",
"Tb",
"Tl"
] | [
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17,
17,
17,
17,
17,
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] | 40 | 4 | [
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... | {
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"b": 11.240447044372559,
"c": 11.240447044372559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbTl2InCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1727956 | [
"O",
"Mn",
"Nd",
"Ir"
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
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[
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... | {
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"b": 7.89780855178833,
"c": 7.89780855178833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd2MnIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727972 | [
"O",
"Nd",
"Ho",
"Os"
] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
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[
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... | {
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"c": 8.174590110778809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd2HoOsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1727991 | [
"O",
"V",
"Nd",
"Er"
] | [
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] | 40 | 4 | [
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[
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... | {
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"c": 8.097006797790527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd2ErVO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728007 | [
"O",
"Nd",
"Lu",
"Bi"
] | [
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8,
8,
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] | 40 | 4 | [
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[
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... | {
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"c": 8.563989639282227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd2LuBiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728019 | [
"O",
"In",
"Eu",
"Os"
] | [
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8,
8,
8,
8,
8,
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] | 40 | 4 | [
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[
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... | {
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"c": 8.01736068725586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu2InOsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728037 | [
"H",
"Li",
"In"
] | [
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] | 40 | 3 | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3InH6 | general_inorganic | true | 12 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1728062 | [
"O",
"Zr",
"Nd",
"Ir"
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] | 40 | 4 | [
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[
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[
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... | {
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"c": 8.078751564025879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd2ZrIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728082 | [
"F",
"K",
"In",
"Pr"
] | [
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] | 40 | 4 | [
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} | 225 | KPrIn2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728100 | [
"K",
"Br",
"In",
"Sm"
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} | 225 | KSm(InBr3)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728118 | [
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} | 225 | Rb2PrTlCl6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728139 | [
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} | 225 | HoTl(InCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728164 | [
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} | 225 | LaTe(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728185 | [
"F",
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} | 225 | CsTiTl2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728205 | [
"O",
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} | 225 | Ba2DyFeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728223 | [
"F",
"K",
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"Bi"
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} | 225 | KIn2BiF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728238 | [
"Li",
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} | 225 | LiTl2BiF6 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1728256 | [
"F",
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} | 225 | CeTlIn2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728281 | [
"F",
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} | 225 | TbTlIn2F6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728302 | [
"O",
"Ce",
"Nd",
"Re"
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} | 225 | CeNd2ReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728321 | [
"Li",
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} | 225 | LiEuTl2F6 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
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] | external_cif_tar |
tar:OQMD_1728340 | [
"Li",
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} | 225 | NaLi2DyF6 | electrolyte_relevant | true | 8 | null | null | null | null | [
"li",
"halide",
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] | external_cif_tar |
tar:OQMD_1728363 | [
"O",
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} | 148 | CeNd2SbO6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1728371 | [
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} | 225 | Nd2SmOsO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728396 | [
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8,
8,
8,
8,
8
] | 40 | 3 | [
[
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0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
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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... | {
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"c": 8.485091209411621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu3BiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728429 | [
"O",
"Nd",
"Tb",
"Ta"
] | [
65,
65,
65,
60,
60,
60,
60,
60,
60,
73,
73,
73,
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8,
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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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"c": 13.14138412475586,
"alpha": 90,
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"gamma": 120
} | 148 | TbNd2TaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728431 | [
"O",
"Ba",
"W",
"Ir"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
77,
77,
77,
77,
74,
74,
74,
74,
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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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[
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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": 8.181462287902832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2IrWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728451 | [
"O",
"Eu",
"Er",
"Os"
] | [
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63,
63,
63,
63,
63,
63,
63,
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68,
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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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[
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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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... | {
"a": 8.12230110168457,
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"c": 8.12230110168457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu2ErOsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728474 | [
"Br",
"Gd",
"Tl"
] | [
64,
81,
35,
35,
35
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0,
0.5
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[
0.5,
0,
0
],
[
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]
] | {
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"c": 5.642731666564941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdTlBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728479 | [
"Br",
"Cd",
"In"
] | [
48,
49,
35,
35,
35
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
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[
0.5,
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],
[
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]
] | {
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"c": 5.517558574676514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdInBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728487 | [
"Ge",
"Br",
"In"
] | [
49,
32,
35,
35,
35
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
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0.5
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[
0,
0.5,
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InGeBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728495 | [
"Br",
"In",
"Sm"
] | [
62,
49,
35,
35,
35
] | 5 | 3 | [
[
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0.5,
0.5
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[
0,
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[
0,
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmInBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728514 | [
"Cl",
"In",
"Ho"
] | [
67,
49,
17,
17,
17
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
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[
0,
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[
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[
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] | {
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"alpha": 90,
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} | 221 | HoInCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1728536 | [
"B",
"O",
"Ru",
"Pd"
] | [
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5,
5,
5,
5,
5,
46,
46,
46,
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8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
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] | 30 | 4 | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | B2PdRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728555 | [
"B",
"O",
"Ru",
"Dy"
] | [
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66,
66,
5,
5,
5,
5,
5,
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44,
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8,
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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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... | {
"a": 4.840853691101074,
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"c": 15.350727081298828,
"alpha": 90,
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"gamma": 120
} | 148 | DyB2RuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728572 | [
"B",
"O",
"Rh",
"Hf"
] | [
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72,
72,
5,
5,
5,
5,
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8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
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] | 30 | 4 | [
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[
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[
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"alpha": 90,
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"gamma": 120
} | 148 | HfB2RhO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728588 | [
"B",
"O",
"Rh",
"Tb"
] | [
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65,
65,
5,
5,
5,
5,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 30 | 4 | [
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"c": 15.447836875915527,
"alpha": 90,
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} | 148 | TbB2RhO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728603 | [
"O",
"Al",
"Ti",
"Eu"
] | [
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63,
63,
22,
22,
22,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 30 | 4 | [
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[
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"alpha": 90,
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} | 148 | EuTiAl2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728622 | [
"O",
"Ca",
"La",
"Pt"
] | [
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20,
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57,
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78,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 30 | 4 | [
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[
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0.6666666865348... | {
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"alpha": 90,
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} | 148 | CaLa2PtO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728639 | [
"O",
"Mn",
"Pd",
"Ce"
] | [
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58,
58,
58,
58,
25,
25,
25,
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8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
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] | 30 | 4 | [
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[
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"c": 13.270539283752441,
"alpha": 90,
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"gamma": 120
} | 148 | Ce2MnPdO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728663 | [
"O",
"Mg",
"Zr",
"Dy"
] | [
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66,
66,
66,
66,
66,
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40,
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8,
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8,
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8,
8,
8,
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] | 30 | 4 | [
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[
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"alpha": 90,
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} | 148 | Dy2MgZrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728678 | [
"O",
"Mg",
"Cr",
"Er"
] | [
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68,
68,
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] | 30 | 4 | [
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[
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0.57178437... | {
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"alpha": 90,
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} | 148 | Er2MgCrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728695 | [
"O",
"Mg",
"Ti",
"Er"
] | [
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68,
68,
68,
68,
68,
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8,
8,
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] | 30 | 4 | [
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[
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0.58046299... | {
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"alpha": 90,
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} | 148 | Er2MgTiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728711 | [
"O",
"Mn",
"Er",
"Tm"
] | [
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8,
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] | 30 | 4 | [
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[
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0.5509558... | {
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"alpha": 90,
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} | 148 | Er2TmMnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728730 | [
"O",
"Mg",
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] | [
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} | 148 | Ho2MgPdO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728745 | [
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} | 148 | Ho2MnCdO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728767 | [
"O",
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} | 148 | La2AgTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728797 | [
"O",
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} | 148 | La2SiAgO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728816 | [
"O",
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} | 148 | La2TmNiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728831 | [
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[
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} | 148 | La2TmZrO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728848 | [
"O",
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} | 148 | Pr2TmMnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1728860 | [
"O",
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] | 30 | 4 | [
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} | 148 | Tb2MgCoO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728877 | [
"O",
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] | 30 | 4 | [
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[
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} | 148 | Tb2MgTaO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728890 | [
"O",
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] | 30 | 4 | [
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} | 148 | Tb2MnNiO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728912 | [
"O",
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} | 148 | Tm2MgPdO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728929 | [
"O",
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} | 148 | Tm2MnFeO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728943 | [
"O",
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} | 148 | Y2MgIrO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728960 | [
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} | 148 | Y2MgWO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728968 | [
"O",
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} | 148 | Y2MnHgO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1728989 | [
"O",
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} | 148 | Yb2MgSiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1728998 | [
"O",
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] | [
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} | 148 | Yb2MnCdO6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1729012 | [
"O",
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} | 148 | Yb3MnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729067 | [
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"oxide"
] | external_cif_tar |
tar:OQMD_1729113 | [
"O",
"Nd",
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"Os"
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} | 148 | NdEu2OsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729190 | [
"O",
"V",
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} | 148 | PrEu2VO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
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tar:OQMD_1729235 | [
"O",
"Mn",
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} | 148 | SrNd2MnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
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tar:OQMD_1729261 | [
"B",
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} | 148 | TaB2PbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729276 | [
"B",
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} | 148 | ErGe(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729291 | [
"B",
"O",
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} | 148 | HoB2PbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729307 | [
"B",
"O",
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} | 148 | HoTa(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729323 | [
"B",
"O",
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} | 148 | LaMn(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1729335 | [
"B",
"O",
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] | 30 | 4 | [
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} | 148 | TbHo(BO3)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1729349 | [
"Br",
"In",
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] | [
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78,
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53,
53,
53,
35,
35,
35,
35,
35,
35,
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35
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} | 139 | In2Pt(IBr2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729366 | [
"Cl",
"Mo",
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] | [
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} | 139 | In2Mo(ICl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729380 | [
"Cl",
"In",
"I",
"W"
] | [
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74,
53,
53,
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53,
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} | 139 | In2W(ICl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729394 | [
"Cl",
"K",
"I",
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] | [
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19,
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78,
53,
53,
53,
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17,
17,
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] | 18 | 4 | [
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} | 139 | K2Pt(ICl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729411 | [
"Cl",
"I",
"Ir",
"Tl"
] | [
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81,
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77,
53,
53,
53,
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17,
17,
17,
17,
17,
17,
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17
] | 18 | 4 | [
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} | 139 | Tl2Ir(ICl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729427 | [
"Cl",
"I",
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] | [
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] | 18 | 4 | [
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} | 139 | Tl2W(ICl2)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1729442 | [
"H",
"Co",
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] | [
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1,
1,
1,
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1,
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[
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... | {
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"alpha": 90,
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} | 225 | Er2CoH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729456 | [
"H",
"Cd",
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] | [
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[
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... | {
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} | 225 | Ho2CdH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729468 | [
"H",
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] | [
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[
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... | {
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"alpha": 90,
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} | 225 | Ho2TmH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729478 | [
"H",
"Mg",
"La"
] | [
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12,
12,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 7.489910125732422,
"b": 7.489910125732422,
"c": 7.489910125732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | La2MgH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729496 | [
"C",
"Br",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
6,
6,
6,
6,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 10.01008415222168,
"b": 10.01008415222168,
"c": 10.01008415222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl2CBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729514 | [
"C",
"F",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
6,
6,
6,
6,
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 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 8.381105422973633,
"b": 8.381105422973633,
"c": 8.381105422973633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cs2CF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729526 | [
"H",
"Ca",
"Pd"
] | [
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.34333866834640503
],
[
0,
0,
0.656661331653595
],
[
0.34333866834640503,
0,
0
],
[
0.15666134655475616,
0,
0.5
],
... | {
"a": 6.612159729003906,
"b": 6.612159729003906,
"c": 6.612159729003906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca(H3Pd)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729545 | [
"H",
"Cu",
"Ag"
] | [
29,
29,
29,
29,
47,
47,
47,
47,
47,
47,
47,
47,
1,
1,
1,
1,
1,
1,
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,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 6.625387191772461,
"b": 6.625387191772461,
"c": 6.625387191772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu(AgH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729560 | [
"H",
"Ti",
"Pd"
] | [
22,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.28201916813850403
],
[
0,
0,
0.7179808020591736
],
[
0.28201916813850403,
0,
0
],
[
0.21798081696033478,
0,
0.5
],
... | {
"a": 6.387296199798584,
"b": 6.387296199798584,
"c": 6.387296199798584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti(H3Pd)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1729575 | [
"H",
"Pd",
"Tm"
] | [
69,
69,
69,
69,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.3128288984298706
],
[
0,
0,
0.6871711015701294
],
[
0.3128288984298706,
0,
0
],
[
0.1871710866689682,
0,
0.5
],
[
... | {
"a": 6.652582168579102,
"b": 6.652582168579102,
"c": 6.652582168579102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tm(H3Pd)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1719192 | [
"F",
"Ni",
"Cs"
] | [
55,
28,
9,
9,
9
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.091957092285156,
"b": 4.091957092285156,
"c": 4.091957092285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsNiF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729667 | [
"Al",
"Cl",
"Cr"
] | [
13,
13,
13,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 5.954544544219971,
"b": 5.954544544219971,
"c": 16.04280662536621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | AlCrCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729680 | [
"F",
"In",
"Ce"
] | [
58,
58,
58,
49,
49,
49,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 5.133979320526123,
"b": 5.133979320526123,
"c": 14.755602836608887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CeInF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729691 | [
"Cl",
"Cr",
"Rh"
] | [
24,
24,
24,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 5.842526435852051,
"b": 5.842526435852051,
"c": 15.987334251403809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CrRhCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1729706 | [
"F",
"Co",
"Gd"
] | [
64,
64,
64,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 4.867120265960693,
"b": 4.867120265960693,
"c": 13.716988563537598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | GdCoF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
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