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_1752117 | [
"K",
"Se",
"Sm",
"W"
] | [
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] | 14 | 4 | [
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"alpha": 90,
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} | 4 | KSmWSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752128 | [
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70,
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34,
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"alpha": 90,
"beta": 106.11770629882812,
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} | 11 | KYbGeSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752145 | [
"S",
"K",
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"Nd"
] | [
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60,
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25,
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16,
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] | 14 | 4 | [
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[
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0.946654856204986... | {
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"alpha": 90,
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} | 4 | KNdMnS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752159 | [
"S",
"Ge",
"Y",
"Tl"
] | [
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39,
81,
81,
32,
32,
16,
16,
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16,
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16,
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] | 14 | 4 | [
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0.0691520869731903... | {
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"alpha": 90,
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"gamma": 90
} | 4 | YTlGeS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752191 | [
"S",
"Ho",
"Pb"
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"alpha": 90,
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} | 227 | Ho2PbS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752204 | [
"Se",
"Lu",
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Lu2PbSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752225 | [
"Se",
"Yb",
"Lu"
] | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Yb(LuSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752238 | [
"S",
"Mn",
"Tb"
] | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tb2MnS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752257 | [
"S",
"Ti",
"Rh"
] | [
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22,
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22,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ti(RhS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752273 | [
"S",
"Ti",
"Tm"
] | [
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69,
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Tm(TiS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752394 | [
"N",
"Ga",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
31,
31,
7,
7,
7,
7,
7,
7
] | 14 | 3 | [
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[
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... | {
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"c": 5.012044906616211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | Sm3GaN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752415 | [
"H",
"O",
"Si",
"Ag"
] | [
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14,
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47,
47,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
0.6... | {
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"c": 7.6646409034729,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 157 | Si2Ag3H4O9 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_1752435 | [
"H",
"Fe",
"Cs"
] | [
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55,
55,
55,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 136 | Cs2FeH4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1747723 | [
"O",
"Cu",
"Sr"
] | [
38,
38,
38,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
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[
0.33333334... | {
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"c": 17.45805549621582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | SrCuO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752500 | [
"O",
"Mn",
"Br"
] | [
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25,
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25,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
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] | 16 | 3 | [
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],
[
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0.5,
0.926647722721099... | {
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"alpha": 90,
"beta": 102.92091369628906,
"gamma": 90
} | 12 | MnBr2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1752508 | [
"Se",
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34,
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34,
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] | 20 | 3 | [
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"alpha": 90,
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} | 63 | PrEuSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752520 | [
"Se",
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] | 20 | 3 | [
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"alpha": 90,
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} | 63 | NdDySe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752542 | [
"Cl",
"Nb",
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] | [
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81,
81,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
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],
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 128 | Nb(TlCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1752561 | [
"O",
"K",
"Cr",
"Fe"
] | [
19,
24,
24,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
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} | 164 | KCr2FeO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752579 | [
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} | 11 | Na5LuS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752594 | [
"O",
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} | 63 | YbVO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752611 | [
"K",
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19,
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19,
70,
70,
70,
70,
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52,
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} | 140 | KYbTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752628 | [
"Na",
"V",
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23,
23,
23,
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52,
52,
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[
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} | 140 | NaVTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752653 | [
"Li",
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} | 15 | K3LiTiO4 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"oxide",
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] | external_cif_tar |
tar:OQMD_1752664 | [
"O",
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73,
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8,
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8,
8,
8,
8,
8,
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"alpha": 90,
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} | 129 | RbNaPrTaO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752676 | [
"O",
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41,
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33,
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8,
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8,
8,
8,
8,
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] | 18 | 5 | [
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} | 129 | KNaNbAsO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752693 | [
"O",
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} | 12 | KEr2NbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752727 | [
"O",
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} | 146 | KYb4(SbO4)3 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1752763 | [
"O",
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} | 148 | KLu(SO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1752787 | [
"N",
"Ca",
"Yb"
] | [
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20,
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20,
70,
70,
7,
7,
7,
7
] | 10 | 3 | [
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} | 139 | Ca2YbN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752807 | [
"Cl",
"Se",
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] | [
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} | 199 | Dy3(SeCl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1752843 | [
"K",
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19,
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19,
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33,
33,
33,
33,
33,
33,
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} | 63 | K2As2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752863 | [
"O",
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22,
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8,
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} | 139 | Pr2TiO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752875 | [
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16,
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} | 55 | Pr2HfS5 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1752885 | [
"O",
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8,
8,
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] | 8 | 3 | [
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} | 59 | MnAgO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1752898 | [
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15
] | 8 | 3 | [
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} | 194 | Ag2SbP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752914 | [
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] | 8 | 3 | [
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} | 194 | TlIrS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752927 | [
"N",
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] | [
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19,
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16,
16,
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] | 8 | 3 | [
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tar:OQMD_1752955 | [
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tar:OQMD_1752973 | [
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tar:OQMD_1752991 | [
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tar:OQMD_1753010 | [
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tar:OQMD_1753027 | [
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tar:OQMD_1753036 | [
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tar:OQMD_1753052 | [
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tar:OQMD_1753071 | [
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tar:OQMD_1752168 | [
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tar:OQMD_1753170 | [
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tar:OQMD_1753228 | [
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tar:OQMD_1753268 | [
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tar:OQMD_1753283 | [
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tar:OQMD_1753307 | [
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tar:OQMD_1753314 | [
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tar:OQMD_1753321 | [
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} | 139 | Ba4Ti3O10 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1753337 | [
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} | 148 | La6TeO12 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1753371 | [
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} | 63 | PtPbO3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1753399 | [
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0.5
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[
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[
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[
0.25,
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[
0.75... | {
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"c": 5.867432594299316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | SmPd3O4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753427 | [
"O",
"S",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
16,
16,
16,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 3 | [
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"alpha": 90,
"beta": 114.92634582519531,
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} | 12 | Hg2SO5 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1753436 | [
"O",
"S",
"Rh",
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] | [
65,
65,
65,
65,
45,
45,
45,
45,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
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[
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[
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[
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[
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"c": 21.904815673828125,
"alpha": 90,
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"gamma": 90
} | 139 | Tb2Rh2S2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1753452 | [
"O",
"Dy",
"Ta"
] | [
66,
66,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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[
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[
0,
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[
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0.1... | {
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"c": 9.625438690185547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | DyTa2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753471 | [
"O",
"Ti",
"W"
] | [
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22,
22,
22,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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[
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[
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[
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[
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0.1635... | {
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"c": 8.845335960388184,
"alpha": 90,
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"gamma": 90
} | 136 | Ti2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753486 | [
"O",
"Sb",
"Yb"
] | [
70,
70,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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[
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[
0,
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[
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[
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0.18... | {
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"c": 9.590478897094727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Yb(SbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753516 | [
"Pd",
"Te",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
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81,
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81,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
46,
46
] | 32 | 3 | [
[
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[
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[
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"c": 15.563706398010254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tl4Te3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753540 | [
"Cu",
"Sb"
] | [
29,
29,
51,
51
] | 4 | 2 | [
[
0,
0,
0
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[
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] | {
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"c": 5.289882183074951,
"alpha": 90,
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"gamma": 120
} | 194 | CuSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753553 | [
"C",
"Cl",
"In"
] | [
49,
49,
49,
49,
49,
49,
6,
6,
6,
17,
17,
17,
17,
17,
17
] | 15 | 3 | [
[
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[
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... | {
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"c": 27.877904891967773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | In2CCl2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1753563 | [
"I",
"Sm"
] | [
62,
62,
62,
62,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
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[
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0.065385... | {
"a": 4.178030967712402,
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"c": 30.998281478881836,
"alpha": 90,
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"gamma": 120
} | 186 | SmI2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1753573 | [
"Te",
"Hf",
"Tl"
] | [
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72,
72,
72,
81,
81,
81,
81,
81,
81,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 32 | 3 | [
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[
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[
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[
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0,... | {
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"c": 15.603710174560547,
"alpha": 90,
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} | 140 | HfTl2Te5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753616 | [
"Mg",
"P",
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] | [
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12,
12,
12,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 3 | [
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[
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[
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"c": 9.423554420471191,
"alpha": 90,
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} | 122 | MgNiP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753621 | [
"Be",
"B",
"O",
"Cl"
] | [
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4,
4,
4,
4,
4,
4,
4,
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17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 4 | [
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[
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"c": 10.160093307495117,
"alpha": 90,
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"gamma": 90
} | 5 | Be2BClO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1753631 | [
"Be",
"B",
"O",
"Cl",
"Rb"
] | [
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37,
37,
4,
4,
4,
4,
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5,
5,
5,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 27 | 5 | [
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"b": 4.489935874938965,
"c": 25.575210571289062,
"alpha": 90,
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"gamma": 120
} | 155 | RbBe2BCl2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1753637 | [
"Be",
"C",
"Al"
] | [
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4,
4,
4,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 3 | [
[
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[
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... | {
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"b": 6.091344833374023,
"c": 6.581040859222412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Be(AlC)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753648 | [
"B",
"O",
"Na",
"Tl"
] | [
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11,
11,
11,
11,
11,
81,
81,
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5,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 4 | [
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... | {
"a": 6.60327672958374,
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"c": 5.187636852264404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Na3Tl2(BO3)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753659 | [
"Na",
"Sb",
"Yb"
] | [
11,
11,
70,
70,
51,
51
] | 6 | 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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"c": 7.918241024017334,
"alpha": 90,
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"gamma": 90
} | 129 | NaYbSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753676 | [
"Be",
"F",
"Ho",
"Tl"
] | [
67,
67,
4,
4,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 4 | [
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[
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"alpha": 90,
"beta": 113.090576171875,
"gamma": 90
} | 11 | HoBeTlF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1753683 | [
"N",
"Gd"
] | [
64,
64,
7,
7
] | 4 | 2 | [
[
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"alpha": 90,
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} | 186 | GdN | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753695 | [
"Se",
"Te",
"Ho"
] | [
67,
67,
67,
67,
52,
52,
52,
52,
52,
52,
52,
52,
34,
34,
34,
34
] | 16 | 3 | [
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 63 | HoTe2Se | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753704 | [
"C",
"O",
"Cl",
"Rb",
"Sr"
] | [
37,
38,
6,
17,
8,
8,
8
] | 7 | 5 | [
[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 120
} | 187 | RbSrCClO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1753716 | [
"O",
"Mg",
"Al",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
12,
12,
12,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 4 | [
[
0,
0,
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[
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[
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"c": 16.531944274902344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ba2MgAl2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753747 | [
"O",
"Cs",
"Sm",
"Ta"
] | [
55,
62,
62,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 4 | [
[
0,
0,
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[
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0,
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[
0,
0,
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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": 15.14659595489502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CsSm2Ta3O10 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753759 | [
"Li",
"Sb",
"Sm"
] | [
3,
3,
3,
3,
62,
62,
62,
62,
51,
51,
51,
51
] | 12 | 3 | [
[
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[
0.25,
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[
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[
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],
[
0.75,
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0.293377... | {
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"b": 7.441596031188965,
"c": 8.281416893005371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LiSmSb | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1753762 | [
"H",
"K",
"Yb"
] | [
19,
19,
19,
19,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | [
[
0,
0,
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[
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[
0.5,
0.5,
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[
0,
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[
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],
[
0.5,
0.5,
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],
[
0,
0,
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],
[
0.5,
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... | {
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"b": 4.377272129058838,
"c": 13.934316635131836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K2YbH4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753767 | [
"F",
"Mn",
"Tl"
] | [
25,
25,
25,
25,
81,
81,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
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[
0.5,
0.5,
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],
[
0.5,
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[
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[
0,
0,
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],
[
0.5,
0.5,
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],
[
0.5,
0.5,
0... | {
"a": 4.143993854522705,
"b": 4.143993854522705,
"c": 21.591533660888672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn2Tl3F7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1753770 | [
"K",
"As",
"Se"
] | [
19,
19,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
[
0,
0,
0.5
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[
0.5,
0.5,
0.5
],
[
0,
0,
0
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[
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[
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[
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],
[
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... | {
"a": 6.16834020614624,
"b": 6.16834020614624,
"c": 8.292989730834961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | KAsSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753771 | [
"K",
"Se",
"Er"
] | [
19,
19,
68,
68,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
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[
0,
0,
0
],
[
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[
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[
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],
[
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"c": 8.387618064880371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | KErSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753783 | [
"F",
"Ge",
"Pb"
] | [
32,
32,
32,
82,
82,
82,
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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[
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"b": 7.011074542999268,
"c": 6.782519340515137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GePbF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1753790 | [
"Al",
"Se",
"Ag"
] | [
13,
13,
13,
13,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
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[
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[
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... | {
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"b": 6.991844177246094,
"c": 8.445976257324219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | AlAgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753794 | [
"S",
"Ti",
"Zn"
] | [
22,
22,
22,
22,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
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0.5,
0
],
[
0.5,
0,
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],
[
0,
0,
0.5
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[
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[
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[
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[
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"b": 5.461167812347412,
"c": 10.613030433654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ti2ZnS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1753801 | [
"Si",
"Se",
"La",
"Tl"
] | [
57,
57,
81,
81,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 4 | [
[
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0.49977514147758484,
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[
0.2656199038028717,
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[
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0.9337265491485596... | {
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"c": 9.073467254638672,
"alpha": 90,
"beta": 107.82038879394531,
"gamma": 90
} | 4 | LaTlSiSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753805 | [
"N",
"Si",
"Sr",
"Ag"
] | [
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38,
38,
38,
38,
38,
14,
14,
14,
14,
47,
47,
47,
47,
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47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 30 | 4 | [
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[
0.5,
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],
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[
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],... | {
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"c": 6.089263916015625,
"alpha": 90,
"beta": 97.68946838378906,
"gamma": 90
} | 12 | Sr3Si2(Ag2N3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753815 | [
"O",
"Na",
"Rb",
"La",
"Ta"
] | [
37,
37,
11,
11,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 5 | [
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[
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[
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0.5,
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[
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[
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]... | {
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"b": 5.80887508392334,
"c": 8.240857124328613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | RbNaLaTaO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753861 | [
"S",
"Ag",
"Dy"
] | [
66,
66,
66,
47,
47,
47,
16,
16,
16,
16,
16,
16
] | 12 | 3 | [
[
0,
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[
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[
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[
0.66666668... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | DyAgS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1753873 | [
"Na",
"P",
"K",
"Ho"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
11,
11,
11,
11,
67,
67,
67,
67,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 4 | [
[
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[
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]... | {
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"b": 6.927988052368164,
"c": 14.940434455871582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | K2NaHoP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753884 | [
"C",
"O",
"Gd",
"Tl"
] | [
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64,
64,
64,
81,
81,
81,
81,
6,
6,
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6,
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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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"c": 6.90219783782959,
"alpha": 90,
"beta": 109.99442291259766,
"gamma": 90
} | 15 | GdTl(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753895 | [
"Ag",
"Te",
"Lu"
] | [
71,
71,
71,
71,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 3 | [
[
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[
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[
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],
... | {
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"c": 13.088153839111328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | LuAgTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753906 | [
"C",
"Al",
"Ca"
] | [
20,
20,
20,
20,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 3 | [
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[
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],
[
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0
],
[
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0.630854904651641... | {
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"c": 6.8376569747924805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ca(AlC)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1753952 | [
"N",
"O",
"Rb"
] | [
37,
37,
37,
37,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 3 | [
[
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[
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[
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... | {
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"c": 6.312779903411865,
"alpha": 90,
"beta": 96.01195526123047,
"gamma": 90
} | 14 | RbNO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753965 | [
"N",
"O",
"Cl",
"K"
] | [
19,
19,
19,
19,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8
] | 20 | 4 | [
[
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],
[
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[
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0.25,
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],
[
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0.75,
0.21551625... | {
"a": 5.698787212371826,
"b": 7.080221176147461,
"c": 10.46623420715332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | KNCl2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1753977 | [
"B",
"O",
"Ca",
"Pb"
] | [
20,
20,
5,
5,
5,
5,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.9499298930168152,
0.5,
0.25459250807762146
],
[
0.050070129334926605,
0.5,
0.7454075217247009
],
[
0.4499298632144928,
0,
0.25459250807762146
],
[
0.5500701069831848,
0,
0.7454075217247009
... | {
"a": 9.396355628967285,
"b": 5.352369785308838,
"c": 6.515705585479736,
"alpha": 90,
"beta": 120.61436462402344,
"gamma": 90
} | 12 | CaB2(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1753994 | [
"S",
"Dy",
"Er"
] | [
66,
66,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.5453529953956604,
0.75,
0.19146959483623505
],
[
0.4546470046043396,
0.25,
0.8085303902626038
],
[
0.9355843663215637,
0.75,
0.33175182342529297
],
[
0.06441566348075867,
0.25,
0.668248176574707
],
[
0.8178272247314453,
0.25,
0.99745541... | {
"a": 10.941579818725586,
"b": 3.911961078643799,
"c": 11.213464736938477,
"alpha": 90,
"beta": 108.86955261230469,
"gamma": 90
} | 11 | Dy(ErS2)3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1754006 | [
"H",
"Li",
"O",
"Tb"
] | [
3,
3,
65,
65,
65,
65,
1,
1,
8,
8,
8,
8,
8,
8
] | 14 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3641303777694702
],
[
0.5,
0.5,
0.13586963713169098
],
[
0.5,
0.5,
0.8641303777694702
],
[
0,
0,
0.6358696222305298
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
... | {
"a": 3.3534464836120605,
"b": 3.588740110397339,
"c": 12.155414581298828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | LiTb2HO3 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
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