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_1735840 | [
"K",
"Se",
"Ag",
"Er"
] | [
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68,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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] | 32 | 4 | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | KEr2AgSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1735853 | [
"S",
"K",
"Ag",
"Tb"
] | [
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
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] | 32 | 4 | [
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[
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0.934364676475524... | {
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"b": 13.534740447998047,
"c": 14.23570728302002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | KTb2AgS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1735920 | [
"K",
"Cr",
"Se",
"Pd"
] | [
19,
19,
24,
24,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
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[
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0.5... | {
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"c": 9.170406341552734,
"alpha": 90,
"beta": 100.26947021484375,
"gamma": 90
} | 11 | KCrPdSe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1735938 | [
"O",
"Si",
"K",
"Cr"
] | [
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19,
19,
19,
19,
19,
24,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 17 | 4 | [
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[
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0.3039186894893646,
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[
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0.560574114322662... | {
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"c": 7.552433013916016,
"alpha": 97.5342788696289,
"beta": 87.93247985839844,
"gamma": 109.36075592041016
} | 2 | K6Cr(SiO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_1735962 | [
"O",
"Tm",
"Hg"
] | [
69,
69,
80,
80,
8,
8,
8,
8
] | 8 | 3 | [
[
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0
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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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"alpha": 90,
"beta": 91.320556640625,
"gamma": 90
} | 12 | TmHgO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1440848 | [
"O",
"Ti",
"Cu"
] | [
22,
22,
22,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
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[
0.33333334... | {
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"c": 17.737218856811523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TiCuO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1736029 | [
"O",
"Cu",
"Y",
"Te"
] | [
39,
29,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
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[
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0,
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],
[
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],
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0.16876977682113647,
0.9859474301338196
],
[
0.8344849944114685,
0.00827104039490223,
0.7891231179237366
],
[
... | {
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"c": 6.003883361816406,
"alpha": 110.0526123046875,
"beta": 112.18570709228516,
"gamma": 88.13410186767578
} | 2 | YCu(TeO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1736037 | [
"S",
"Cu",
"Nb"
] | [
41,
29,
16,
16
] | 4 | 3 | [
[
0,
0,
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],
[
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]
] | {
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"b": 3.3401927947998047,
"c": 6.895012855529785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | NbCuS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736049 | [
"Ti",
"Te"
] | [
22,
22,
52,
52,
52,
52
] | 6 | 2 | [
[
0,
0,
0
],
[
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[
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0.8498721718788147
... | {
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"b": 6.119771957397461,
"c": 7.029209136962891,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | TiTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736065 | [
"K",
"Co",
"Te",
"Eu"
] | [
19,
63,
27,
27,
52,
52,
52,
52
] | 8 | 4 | [
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],
[
0,
0,
0.34... | {
"a": 4.400192737579346,
"b": 4.400192737579346,
"c": 10.96099853515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | KEu(CoTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736086 | [
"Cu",
"Te",
"Pb"
] | [
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
82,
82
] | 12 | 3 | [
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[
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[
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0.4722156822681427,
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... | {
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"b": 6.184799671173096,
"c": 13.285124778747559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Cu2Te3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736100 | [
"Cu",
"Se",
"Tb",
"Tl"
] | [
65,
65,
65,
65,
65,
65,
81,
81,
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29,
29,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 4 | [
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],
[
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0,
0... | {
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"c": 15.188302993774414,
"alpha": 90,
"beta": 110.48644256591797,
"gamma": 90
} | 12 | Tb3Tl2(CuSe4)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736128 | [
"S",
"Cu",
"As",
"Rb"
] | [
37,
37,
37,
37,
29,
29,
29,
29,
29,
29,
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33,
33,
33,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 4 | [
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[
... | {
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"b": 18.97614860534668,
"c": 7.424645900726318,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | RbCu2AsS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736150 | [
"Se",
"Rb",
"Ta",
"Au"
] | [
37,
37,
37,
37,
73,
73,
73,
73,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 32 | 4 | [
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[
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"b": 19.671594619750977,
"c": 8.174819946289062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | RbTa(AuSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736165 | [
"Li",
"P",
"Y",
"Ag"
] | [
3,
39,
47,
47,
15,
15
] | 6 | 4 | [
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[
0.6666666... | {
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | LiY(AgP)2 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1736171 | [
"O",
"Ti",
"Zn",
"As",
"Ba"
] | [
56,
56,
56,
56,
22,
22,
30,
30,
30,
30,
33,
33,
33,
33,
8,
8,
8,
8
] | 18 | 5 | [
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[
0.5,
0,
0.25... | {
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"c": 20.193361282348633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2TiZn2(AsO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1736191 | [
"O",
"Ti",
"Zn",
"As",
"Sr"
] | [
38,
38,
38,
38,
22,
22,
30,
30,
30,
30,
33,
33,
33,
33,
8,
8,
8,
8
] | 18 | 5 | [
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[
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0.... | {
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"c": 18.604642868041992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2TiZn2(AsO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1736235 | [
"H",
"N",
"F",
"Co"
] | [
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27,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7,
9,
9,
9,
9
] | 18 | 4 | [
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... | {
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"alpha": 90,
"beta": 104.71421813964844,
"gamma": 90
} | 12 | CoH4(NF)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736274 | [
"Cu",
"Se",
"Mo",
"Cs"
] | [
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55,
29,
29,
29,
29,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 4 | [
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... | {
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"c": 14.392711639404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 132 | Cs2Cu2MoSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736336 | [
"S",
"Cu",
"W"
] | [
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29,
29,
29,
29,
29,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 3 | [
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... | {
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"beta": 90,
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} | 121 | Cu4WS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736394 | [
"S",
"K",
"Rh",
"Eu"
] | [
19,
19,
63,
63,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 4 | [
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} | 11 | KEuRhS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736427 | [
"F",
"Na",
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9,
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9,
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} | 12 | NaZnRh2F11 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736462 | [
"H",
"O",
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"W"
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} | 146 | NaH6WO6F | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1736492 | [
"O",
"F",
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} | 12 | KNaMg2Ge4(O5F)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1736525 | [
"O",
"F",
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"gamma": 120
} | 146 | Na3Ru(OF)3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1736540 | [
"F",
"Rh",
"Ba"
] | [
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56,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 3 | [
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"alpha": 90,
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} | 129 | BaRhF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736599 | [
"H",
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82,
7,
7,
9,
9,
9,
9,
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] | 17 | 4 | [
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} | 164 | H8Pb(NF3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736615 | [
"F",
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] | [
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73,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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} | 132 | TaCuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736644 | [
"F",
"W",
"Tl"
] | [
81,
81,
74,
9,
9,
9,
9,
9,
9
] | 9 | 3 | [
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} | 164 | Tl2WF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736673 | [
"H",
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1,
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1,
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} | 166 | LaH6Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736700 | [
"F",
"Sr",
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] | [
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41,
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} | 166 | SrNbF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736749 | [
"O",
"P",
"Rh",
"Ba"
] | [
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} | 12 | BaP2RhO8 | general_inorganic | false | null | null | null | null | null | [
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"phosphate"
] | external_cif_tar |
tar:OQMD_1736765 | [
"O",
"K",
"Mn",
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] | [
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25,
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8,
8,
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8,
8,
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8,
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} | 12 | KMn2FeO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1736812 | [
"O",
"Se",
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44,
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34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 19 | 4 | [
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} | 10 | SrRu2(SeO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1736818 | [
"Na",
"P",
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] | [
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11,
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11,
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29,
29,
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15,
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} | 166 | Na4CuP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736836 | [
"K",
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] | [
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19,
19,
19,
19,
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29,
29,
29,
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33,
33,
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] | 21 | 3 | [
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} | 166 | K4CuAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736858 | [
"S",
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] | [
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} | 72 | Cs2Ti3S4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736871 | [
"Cl",
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] | [
51,
51,
52,
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17,
17
] | 6 | 3 | [
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} | 186 | SbTeCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1736878 | [
"K",
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] | [
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51,
51
] | 6 | 3 | [
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} | 186 | KGeSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1736890 | [
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] | [
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47,
47,
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47,
16,
16,
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] | 16 | 3 | [
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[
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"alpha": 90,
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} | 62 | YAgS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736936 | [
"S",
"V",
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23,
23,
23,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
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"alpha": 90,
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} | 63 | VAgS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1736999 | [
"Se",
"Ru",
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] | [
80,
80,
80,
80,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
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[
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"alpha": 90,
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} | 82 | Hg2RuSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737008 | [
"S",
"Fe",
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] | [
31,
31,
31,
31,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
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} | 82 | Ga2FeS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1737020 | [
"S",
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] | [
48,
48,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
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[
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} | 82 | Cd(IrS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1737033 | [
"Se",
"Zr",
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] | [
40,
40,
40,
40,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
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[
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"alpha": 90,
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} | 82 | Zr2CdSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737048 | [
"Zr",
"Te",
"Hg"
] | [
40,
40,
40,
40,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 3 | [
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[
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"alpha": 90,
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} | 82 | Zr2HgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737065 | [
"O",
"Ga",
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] | [
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31,
31,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | [
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[
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"alpha": 90,
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} | 40 | Nd(GaO2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737098 | [
"Si",
"K",
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"Sm"
] | [
19,
19,
62,
62,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 4 | [
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"alpha": 90,
"beta": 107.97264862060547,
"gamma": 90
} | 4 | KSmSiSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737134 | [
"O",
"Ru",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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[
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"alpha": 90,
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} | 227 | Cd(RuO2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737172 | [
"S",
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16,
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} | 227 | Mn(NbS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1737305 | [
"P",
"V",
"Yb"
] | [
70,
70,
23,
23,
23,
23,
15,
15,
15,
15
] | 10 | 3 | [
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} | 139 | Yb(VP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737361 | [
"H",
"O",
"S",
"K",
"As"
] | [
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19,
33,
33,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
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] | 16 | 5 | [
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0.80... | {
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} | 8 | KAsH2SO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1737381 | [
"H",
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] | [
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19,
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8,
8,
8,
8,
8,
8,
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] | 38 | 5 | [
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} | 12 | K2Mn3As2(HO5)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737403 | [
"H",
"O",
"Mn",
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] | [
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25,
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25,
75,
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75,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 36 | 4 | [
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} | 15 | MnReH2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737540 | [
"N",
"O",
"Ba",
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] | [
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56,
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7,
7,
7,
7,
7,
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] | 45 | 4 | [
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} | 148 | Ba6Pt2N6O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737555 | [
"O",
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] | [
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26,
80,
80,
8,
8,
8,
8,
8,
8,
8,
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] | 12 | 3 | [
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0.1... | {
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} | 31 | FeHgO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737564 | [
"Se",
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] | [
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55,
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70,
34,
34,
34,
34,
34,
34
] | 10 | 3 | [
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} | 2 | CsYbSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737593 | [
"O",
"Ge",
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"Re"
] | [
38,
75,
32,
8,
8,
8,
8,
8,
8
] | 9 | 4 | [
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"alpha": 90,
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} | 149 | SrReGeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737605 | [
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] | 18 | 3 | [
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"beta": 90,
"gamma": 120
} | 166 | NiNCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1737613 | [
"O",
"Br",
"Re"
] | [
75,
75,
75,
75,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | 16 | 3 | [
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[
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"c": 6.929482936859131,
"alpha": 90,
"beta": 104.94255828857422,
"gamma": 90
} | 12 | ReBr2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1737653 | [
"Li",
"O",
"Zr",
"I"
] | [
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40,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
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[
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"alpha": 85.67911529541016,
"beta": 89.46737670898438,
"gamma": 88.28813171386719
} | 2 | LiZr(IO3)4 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1737684 | [
"Cl",
"K",
"Ta"
] | [
19,
19,
19,
19,
73,
73,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
[
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"c": 12.244300842285156,
"alpha": 90,
"beta": 125.09857940673828,
"gamma": 90
} | 14 | K2TaCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1737705 | [
"H",
"Mg",
"Sr",
"Cd"
] | [
38,
12,
12,
48,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | [
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"c": 6.829380035400391,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | SrMg2CdH8 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737715 | [
"O",
"Mo",
"Pd",
"Cs"
] | [
55,
42,
42,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
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"alpha": 90,
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"gamma": 120
} | 164 | CsMo2PdO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737727 | [
"O",
"Sc",
"Se",
"Tl"
] | [
21,
81,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
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[
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"alpha": 90,
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"gamma": 120
} | 164 | ScTl(SeO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737741 | [
"O",
"Se",
"Rb",
"In"
] | [
37,
49,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
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[
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[
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[
0.8307451... | {
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"c": 7.601749897003174,
"alpha": 90,
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"gamma": 120
} | 164 | RbIn(SeO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737766 | [
"O",
"Cu",
"Te"
] | [
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29,
29,
29,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
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"alpha": 90,
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} | 63 | CuTeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737782 | [
"O",
"V",
"Se"
] | [
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23,
23,
23,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
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"c": 6.685232162475586,
"alpha": 90,
"beta": 90,
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} | 63 | VSeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737797 | [
"O",
"Mn",
"Ni"
] | [
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25,
25,
25,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
0.5,
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0... | {
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"c": 6.1147661209106445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MnNiO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737826 | [
"Te",
"Ir",
"Tl"
] | [
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] | 16 | 3 | [
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[
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0.6699409484863281... | {
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"c": 5.98068380355835,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TlTe2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1737906 | [
"O",
"Cl",
"K"
] | [
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19,
19,
19,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 24 | 3 | [
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[
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[
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"c": 12.487504005432129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | KClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1737920 | [
"O",
"Ca",
"Re"
] | [
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20,
20,
20,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 24 | 3 | [
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | CaReO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737936 | [
"O",
"Br",
"Bi"
] | [
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83,
83,
83,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
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... | {
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"c": 11.493638038635254,
"alpha": 90,
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"gamma": 90
} | 88 | BiBrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1737950 | [
"O",
"K",
"Mn",
"Sb"
] | [
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19,
19,
25,
25,
25,
25,
25,
25,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 36 | 4 | [
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... | {
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"c": 23.573015213012695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | KMn2SbO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1737983 | [
"N",
"Ca",
"Cu"
] | [
20,
20,
20,
20,
29,
29,
7,
7,
7,
7
] | 10 | 3 | [
[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ca2CuN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738023 | [
"O",
"K",
"W"
] | [
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19,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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"alpha": 90,
"beta": 103.49237823486328,
"gamma": 90
} | 12 | K2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738057 | [
"As",
"Sn",
"Cs"
] | [
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55,
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55,
55,
55,
55,
55,
50,
50,
50,
50,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
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0.9... | {
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"alpha": 90,
"beta": 90,
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} | 63 | Cs2SnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738073 | [
"P",
"K",
"Te"
] | [
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19,
19,
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19,
19,
19,
19,
52,
52,
52,
52,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 3 | [
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[
0,
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"alpha": 90,
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} | 63 | K2TeP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738086 | [
"K",
"As",
"Ta"
] | [
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19,
73,
73,
73,
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33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
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0.5,
... | {
"a": 7.2266058921813965,
"b": 15.421573638916016,
"c": 5.48675012588501,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | K2TaAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738135 | [
"O",
"Ag",
"Nd"
] | [
60,
60,
60,
60,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
[
0,
0,
0.3480322062969208
],
[
0.5,
0.5,
0.15196779370307922
],
[
0.5,
0.5,
0.8480322360992432
],
[
0,
0,
0.6519677639007568
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],... | {
"a": 4.111978530883789,
"b": 4.111978530883789,
"c": 11.976880073547363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd2AgO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738164 | [
"Se",
"Sn",
"Pr"
] | [
59,
59,
59,
59,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0.5,
0.06701645255088806,
0.6712823510169983
],
[
0.5,
0.9329835772514343,
0.3287176787853241
],
[
0.5,
0.5670164227485657,
0.8287176489830017
],
[
0.5,
0.43298354744911194,
0.1712823361158371
],
[
0,
0,
0
],
[
0,
0.5,
0.5... | {
"a": 4.189652919769287,
"b": 8.223846435546875,
"c": 11.894454956054688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Pr2SnSe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738179 | [
"Se",
"Sn",
"Nd"
] | [
60,
60,
60,
60,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0.5,
0.06113307178020477,
0.6719100475311279
],
[
0.5,
0.938866913318634,
0.32808995246887207
],
[
0.5,
0.561133086681366,
0.8280899524688721
],
[
0.5,
0.4388669431209564,
0.17191004753112793
],
[
0,
0,
0
],
[
0,
0.5,
0.5
... | {
"a": 4.155955791473389,
"b": 8.20018482208252,
"c": 11.887961387634277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Nd2SnSe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738194 | [
"S",
"Ru",
"Ce"
] | [
58,
58,
58,
58,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 3 | [
[
0.5,
0.09532997012138367,
0.6737156510353088
],
[
0.5,
0.9046700596809387,
0.32628437876701355
],
[
0.5,
0.5953299403190613,
0.8262843489646912
],
[
0.5,
0.40467002987861633,
0.17371563613414764
],
[
0,
0,
0
],
[
0,
0.5,
0... | {
"a": 3.8888020515441895,
"b": 7.915878772735596,
"c": 11.073442459106445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ce2RuS5 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1738212 | [
"Li",
"O",
"Sc",
"Mn"
] | [
3,
21,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 4 | [
[
0.6666666865348816,
0.3333333432674408,
0.686516284942627
],
[
0.3333333432674408,
0.6666666865348816,
0.7558786869049072
],
[
0.3271348476409912,
0.1635674238204956,
0.25128793716430664
],
[
0.8364325761795044,
0.1635674238204956,
0.25128793716430664
... | {
"a": 5.686746597290039,
"b": 5.686746597290039,
"c": 4.673350811004639,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | LiScMn3O8 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1738222 | [
"Li",
"O",
"Sc",
"V"
] | [
3,
21,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 4 | [
[
0.6666666865348816,
0.3333333432674408,
0.3169440031051636
],
[
0.3333333432674408,
0.6666666865348816,
0.255474328994751
],
[
0.3240673840045929,
0.16203369200229645,
0.7499841451644897
],
[
0.8379663228988647,
0.16203369200229645,
0.7499841451644897
... | {
"a": 5.743149757385254,
"b": 5.743149757385254,
"c": 4.766355037689209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | LiScV3O8 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1738229 | [
"Li",
"O",
"Ni",
"Y"
] | [
3,
39,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 4 | [
[
0,
0,
0.3127186596393585
],
[
0.3333333432674408,
0.6666666865348816,
0.2426534742116928
],
[
0.3377111256122589,
0.16885556280612946,
0.7477875351905823
],
[
0.8311444520950317,
0.16885556280612946,
0.7477875351905823
],
[
0.8311444520950317,
... | {
"a": 5.5986480712890625,
"b": 5.5986480712890625,
"c": 4.8032121658325195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | LiYNi3O8 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1738242 | [
"N",
"Mg",
"Co"
] | [
12,
12,
27,
27,
7,
7,
7,
7
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.13585197925567627
],
[
0.6666666865348816,
0.33333334326... | {
"a": 2.873948097229004,
"b": 2.873948097229004,
"c": 9.861909866333008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgCoN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738256 | [
"N",
"Mg",
"V"
] | [
12,
12,
23,
23,
7,
7,
7,
7
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.13254740834236145
],
[
0.6666666865348816,
0.33333334326... | {
"a": 2.8614089488983154,
"b": 2.8614089488983154,
"c": 10.220720291137695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgVN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738270 | [
"P",
"Ni",
"Sn"
] | [
28,
28,
50,
50,
15,
15,
15,
15
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.4245375990867615
],
[
0.6666666865348816,
0.3333333432674408,
0.5754624009132385
],
[
0.6666666865348816,
0.... | {
"a": 3.602374315261841,
"b": 3.602374315261841,
"c": 12.518865585327148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiSnP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738287 | [
"C",
"Sc",
"Mn"
] | [
21,
21,
25,
25,
6,
6,
6,
6
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.16637307405471802
],
[
0.6666666865348816,
0.33333334326... | {
"a": 3.2845492362976074,
"b": 3.2845492362976074,
"c": 8.874632835388184,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScMnC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738303 | [
"N",
"Mn",
"W"
] | [
25,
25,
74,
74,
7,
7,
7,
7
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.12317751348018646
],
[
0.6666666865348816,
0.3333333432674408,
0.8768224716186523
],
[
0.6666666865348816,
0... | {
"a": 2.8567187786102295,
"b": 2.8567187786102295,
"c": 10.704227447509766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnWN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738312 | [
"Li",
"O",
"P"
] | [
3,
3,
15,
15,
8,
8,
8,
8
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.12476451694965363
],
[
0.6666666865348816,
0.33333334326... | {
"a": 2.9321250915527344,
"b": 2.9321250915527344,
"c": 10.202900886535645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiPO2 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"phosphate",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1738327 | [
"P",
"Co",
"Os"
] | [
27,
27,
15,
15,
15,
15,
76,
76
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.614551842212677
],
[
0.6666666865348816,
0.3333333432674408,
0.385448157787323
],
[
0.6666666865348816,
0.3333333432674408,
0.1145518496632576
],
[
0.3333333432... | {
"a": 3.4038808345794678,
"b": 3.4038808345794678,
"c": 10.459444999694824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoP2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738342 | [
"P",
"V",
"Co"
] | [
23,
23,
27,
27,
15,
15,
15,
15
] | 8 | 3 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.11328350007534027
],
[
0.6666666865348816,
0.3333333432674408,
0.8867164850234985
],
[
0.6666666865348816,
0... | {
"a": 3.2668817043304443,
"b": 3.2668817043304443,
"c": 10.962849617004395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VCoP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738355 | [
"Na",
"Se",
"Ru"
] | [
11,
11,
44,
44,
34,
34,
34,
34
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.1487945169210434
],
[
0.6666666865348816,
0.3333333432674408,
0.8512054681777954
],
[
0.6666666865348816,
0.... | {
"a": 3.60758900642395,
"b": 3.60758900642395,
"c": 14.535483360290527,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NaRuSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738372 | [
"Se",
"Ru",
"Ag"
] | [
47,
44,
34,
34
] | 4 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.30406397581100464
],
[
0.6666666865348816,
0.3333333432674408,
0.6959360241889954
]
] | {
"a": 3.935725212097168,
"b": 3.935725212097168,
"c": 5.842389106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | AgRuSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738403 | [
"Li",
"O",
"Ta"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.5,
0.238572895526886,
0.75
],
[
0.5,
0.761427104473114,
0.25
],
[
0.5,
0.07959026843309402,
0.25
],
[
0.5,
0.9204097390174866,
0.75
],
[
0,
0.738572895526886,
0.75
],
[
0,
0.261427104473114,
0.25
],
[
0,
0.57... | {
"a": 5.263835430145264,
"b": 8.727519035339355,
"c": 5.081512928009033,
"alpha": 90,
"beta": 111.05249786376953,
"gamma": 90
} | 15 | Li2TaO3 | electrolyte_relevant | true | 8 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1738419 | [
"O",
"Rb",
"W"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.14737583696842194,
0.16802878677845,
0.2594134211540222
],
[
0.8526241779327393,
0.8319712281227112,
0.7594134211540222
],
[
0.14737583696842194,
0.8319712281227112,
0.2594134211540222
],
[
0.8526241779327393,
0.16802878677845,
0.7594134211540222
],
... | {
"a": 7.317584037780762,
"b": 10.535575866699219,
"c": 5.72283411026001,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Rb2WO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738435 | [
"O",
"K",
"Rh"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.13334420323371887,
0.16705963015556335,
0.7559332847595215
],
[
0.8666557669639587,
0.832940399646759,
0.25593331456184387
],
[
0.13334420323371887,
0.832940399646759,
0.7559332847595215
],
[
0.8666557669639587,
0.16705963015556335,
0.25593331456184387... | {
"a": 6.597211837768555,
"b": 10.095915794372559,
"c": 5.9061479568481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | K2RhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738445 | [
"S",
"Ni",
"Ag"
] | [
28,
28,
28,
28,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 3 | [
[
0.6497500538825989,
0.5,
0.485917866230011
],
[
0.3502499461174011,
0.5,
0.985917866230011
],
[
0.14975003898143768,
0,
0.485917866230011
],
[
0.8502499461174011,
0,
0.985917866230011
],
[
0.843044102191925,
0.6569567918777466,
0.98967558... | {
"a": 6.678741455078125,
"b": 11.313797950744629,
"c": 6.535869121551514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | NiAg2S3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
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