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_1749161 | [
"O",
"Ni",
"Gd",
"Pb"
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28,
82,
82,
8,
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8,
8,
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] | 18 | 4 | [
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"gamma": 90
} | 71 | Gd2NiPbO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749177 | [
"O",
"Ba",
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66,
66,
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8,
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] | 18 | 4 | [
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"alpha": 90,
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"gamma": 90
} | 71 | BaNd2DyO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749191 | [
"O",
"Ni",
"Sr",
"Y"
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39,
39,
39,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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... | {
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"c": 11.29117202758789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | SrY2NiO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749215 | [
"N",
"Cr",
"Ba"
] | [
56,
56,
24,
24,
7,
7,
7,
7
] | 8 | 3 | [
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[
0.5... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | BaCrN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749229 | [
"S",
"Pr"
] | [
59,
16,
16
] | 3 | 2 | [
[
0,
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0
],
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] | {
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"alpha": 90,
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"gamma": 120
} | 164 | PrS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749241 | [
"O",
"Cu",
"Ba",
"Nd",
"Tl"
] | [
56,
56,
60,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | 13 | 5 | [
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"c": 12.673944473266602,
"alpha": 90,
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"gamma": 90
} | 123 | Ba2NdTlCu2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749258 | [
"N",
"Al",
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] | [
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38,
38,
38,
13,
13,
13,
35,
35,
35,
7,
7,
7,
7,
7,
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] | 18 | 4 | [
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"gamma": 120
} | 166 | Sr2AlBrN2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749280 | [
"Cl",
"Rb",
"Sn",
"Hg"
] | [
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 26 | 4 | [
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[
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... | {
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"gamma": 90
} | 12 | Rb2Sn(HgCl4)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749295 | [
"O",
"Cu",
"La",
"Ta",
"Pb"
] | [
57,
73,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 5 | [
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[
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... | {
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"c": 11.766698837280273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LaTaCu2(PbO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749315 | [
"F",
"Sn",
"Ba"
] | [
56,
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56,
56,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 3 | [
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[
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"c": 17.374921798706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2SnF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749338 | [
"O",
"Ba",
"Yb"
] | [
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56,
56,
56,
56,
56,
70,
70,
70,
70,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 3 | [
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"c": 21.60946273803711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Yb2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749366 | [
"O",
"Ru",
"Ba",
"Re"
] | [
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56,
56,
56,
56,
56,
56,
56,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Ba4Re(RuO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749411 | [
"O",
"I",
"Sm",
"Bi"
] | [
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62,
83,
83,
83,
83,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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[
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... | {
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"c": 5.928397178649902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmBiIO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1749422 | [
"O",
"Cr",
"Bi"
] | [
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83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 20 | 3 | [
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[
0,
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 54 | CrBiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749437 | [
"O",
"Ge",
"As",
"Bi"
] | [
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32,
83,
83,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 4 | [
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[
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... | {
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"alpha": 113.50126647949219,
"beta": 86.04144287109375,
"gamma": 111.19931030273438
} | 2 | GeBiAsO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749444 | [
"P",
"S",
"Te",
"Tl"
] | [
81,
81,
52,
52,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
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],
[
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0.26412200927734375,
0.0009661000221967697... | {
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"alpha": 109.01203155517578,
"beta": 96.14685821533203,
"gamma": 90.92660522460938
} | 2 | TlTePS5 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749460 | [
"Sc",
"Se",
"Br",
"Sb"
] | [
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21,
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51,
51,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] | 32 | 4 | [
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... | {
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"alpha": 90,
"beta": 118.7100601196289,
"gamma": 90
} | 12 | ScSb2Se4Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749477 | [
"Pd",
"Sb",
"Hf"
] | [
72,
72,
51,
51,
51,
51,
46,
46
] | 8 | 3 | [
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | HfSb2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749493 | [
"Cl",
"Cs",
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] | [
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55,
55,
81,
81,
17,
17,
17,
17,
17,
17,
17,
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17
] | 14 | 3 | [
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0.33333334326744... | {
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"alpha": 90,
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"gamma": 120
} | 164 | Cs3Tl2Cl9 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749508 | [
"Se",
"Cd",
"Bi"
] | [
48,
48,
83,
83,
34,
34,
34,
34,
34
] | 9 | 3 | [
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0.6666666865348816,
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"c": 16.51388168334961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cd2Bi2Se5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749521 | [
"C",
"N",
"F",
"La"
] | [
57,
57,
6,
6,
7,
7,
7,
7,
9,
9
] | 10 | 4 | [
[
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0.75,
0.21850022673606873
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[
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0.25,
0.7814998030662537
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[
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[
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[
0.8661527037620544,
0.75,
0.6138836... | {
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"c": 6.572055816650391,
"alpha": 90,
"beta": 101.92987823486328,
"gamma": 90
} | 11 | LaCN2F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749531 | [
"As",
"Ru",
"Ba"
] | [
56,
56,
56,
56,
33,
33,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44
] | 16 | 3 | [
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[
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[
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[
0,
0... | {
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"b": 17.381591796875,
"c": 4.621924877166748,
"alpha": 90,
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} | 63 | BaAs2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749541 | [
"O",
"Sr",
"Tm"
] | [
38,
38,
38,
38,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 3 | [
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[
0,
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[
0,
0.4... | {
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"b": 17.725229263305664,
"c": 4.3283820152282715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrTmO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749553 | [
"O",
"Br",
"Ba",
"Pt"
] | [
56,
56,
56,
56,
78,
78,
78,
78,
78,
78,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
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[
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0.5,
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[
0.5,
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[
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[
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],
[
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[
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0,
0
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[
0.5,
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],
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"b": 5.873565673828125,
"c": 14.419252395629883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Pt3(BrO2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1749582 | [
"S",
"Cr",
"Yb"
] | [
70,
70,
70,
70,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
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0.6775742769241333
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[
0.25,
0.9329133629798889,
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],
[
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[
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],
[
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0.94346773... | {
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"b": 7.8930511474609375,
"c": 12.926831245422363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbCrS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749600 | [
"S",
"Ir",
"Tl"
] | [
81,
81,
81,
81,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
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[
0.75,
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[
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[
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[
0.75,
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0.564434230... | {
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"b": 8.383562088012695,
"c": 13.651707649230957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TlIrS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749614 | [
"Se",
"Rh",
"Ce"
] | [
58,
58,
58,
58,
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
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[
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[
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[
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],
[
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0.9520555... | {
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"b": 8.175677299499512,
"c": 13.600074768066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeRhSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749631 | [
"S",
"Ni",
"Sr"
] | [
38,
38,
38,
38,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
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[
0.25,
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[
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[
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0.6744208335876465
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[
0.25,
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0.55057966... | {
"a": 3.6657190322875977,
"b": 7.591536045074463,
"c": 13.9154052734375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SrNiS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1749650 | [
"Br",
"Te",
"Bi"
] | [
83,
83,
83,
83,
52,
52,
52,
52,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 3 | [
[
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0.635964572429657,
0.12799717485904694
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[
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0.364035427570343,
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[
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"c": 14.887893676757812,
"alpha": 90,
"beta": 100.2015380859375,
"gamma": 90
} | 13 | BiTeBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749660 | [
"Cl",
"Sn",
"Tl"
] | [
81,
81,
50,
17,
17,
17,
17
] | 7 | 3 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
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],
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0
],
[
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0
],
[
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"c": 3.9261670112609863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Tl2SnCl4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749677 | [
"K",
"Br",
"Cd"
] | [
19,
19,
19,
19,
48,
48,
48,
48,
48,
48,
48,
48,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 32 | 3 | [
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0,
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[
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[
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[
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],
[
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... | {
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"b": 8.076770782470703,
"c": 14.351375579833984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | KCd2Br5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749700 | [
"C",
"O",
"F",
"K",
"Ti"
] | [
19,
19,
22,
22,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9
] | 14 | 5 | [
[
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[
0.5,
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[
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0.7526099681854248,
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[
0,
0.2315979152917862,
0.9127941727638245
... | {
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"b": 4.9201741218566895,
"c": 9.093999862670898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | KTiCO3F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1749711 | [
"O",
"Cl",
"Cu",
"Sr"
] | [
38,
38,
29,
29,
17,
17,
8,
8
] | 8 | 4 | [
[
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],
[
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[
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[
0.3333333432674408,
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0.633888... | {
"a": 4.856346607208252,
"b": 4.856346607208252,
"c": 7.461140155792236,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | SrCuClO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1749734 | [
"Cr",
"As",
"I"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
53,
53,
53,
53
] | 24 | 3 | [
[
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[
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[
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[
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... | {
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"b": 9.721925735473633,
"c": 7.256314754486084,
"alpha": 90,
"beta": 110.24749755859375,
"gamma": 90
} | 15 | Cr2As3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1749750 | [
"C",
"N",
"O",
"Pr"
] | [
59,
59,
59,
59,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8
] | 14 | 4 | [
[
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[
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[
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... | {
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"b": 3.90099835395813,
"c": 16.78121566772461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pr2C(NO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749792 | [
"C",
"Fe",
"Pb"
] | [
26,
26,
82,
82,
6,
6,
6,
6
] | 8 | 3 | [
[
0.5,
0.8662726879119873,
0
],
[
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0
],
[
0.5,
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[
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[
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0
],
[
0.34757012128829956,
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0
... | {
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"b": 5.635085105895996,
"c": 4.602297782897949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | FePbC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749802 | [
"C",
"Pd",
"Yb"
] | [
70,
70,
46,
46,
6,
6,
6,
6
] | 8 | 3 | [
[
0.5,
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0.5
],
[
0,
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],
[
0.5,
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],
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0
],
[
0.36337676644325256,
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0
... | {
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"c": 3.4992120265960693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | YbPdC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749818 | [
"C",
"Eu",
"Ho"
] | [
63,
63,
63,
63,
67,
67,
67,
67,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
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[
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],
[
0.8694989085197449,
0.5,
0.0931767672300338... | {
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"c": 6.572894096374512,
"alpha": 90,
"beta": 100.13627624511719,
"gamma": 90
} | 12 | Eu2Ho2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749832 | [
"C",
"Rh",
"Dy"
] | [
66,
66,
66,
66,
45,
45,
45,
45,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
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[
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],
[
0.35035160183906555,
0.5,
0.641866683959960... | {
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"c": 5.667825698852539,
"alpha": 90,
"beta": 107.5663833618164,
"gamma": 90
} | 12 | Dy2Rh2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749846 | [
"C",
"Dy",
"Lu"
] | [
66,
66,
66,
66,
71,
71,
71,
71,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
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[
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],
[
0.3630446493625641,
0,
0.00047552998876199... | {
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"c": 6.051386833190918,
"alpha": 90,
"beta": 113.94244384765625,
"gamma": 90
} | 12 | Dy2Lu2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749864 | [
"C",
"Mn",
"Sm"
] | [
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62,
62,
62,
62,
62,
62,
62,
25,
25,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 28 | 3 | [
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[
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[
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[
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"alpha": 90,
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} | 72 | Sm2MnC4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749879 | [
"C",
"N",
"Si",
"K",
"La"
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7,
7,
7,
7,
7,
7,
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7,
7,
7,
7,
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] | 30 | 5 | [
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} | 82 | KLaSi(CN2)4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749889 | [
"O",
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} | 12 | CaCuClO2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1749898 | [
"Li",
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} | 82 | Li2CaHfCl8 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1749904 | [
"H",
"O",
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1,
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17,
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17,
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17,
17,
17,
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] | 16 | 5 | [
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} | 4 | KTeHCl4O | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1749912 | [
"H",
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} | 216 | NaCaVH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749924 | [
"Ni",
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} | 148 | NiGeTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749933 | [
"O",
"Ni",
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} | 148 | HfNiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749941 | [
"H",
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
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} | 63 | NaTiH4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749948 | [
"Li",
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
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8,
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} | 15 | LiGeIrO5 | electrolyte_relevant | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1749955 | [
"O",
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] | [
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} | 15 | NaTaMnO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1749974 | [
"As",
"Yb"
] | [
70,
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33,
33
] | 5 | 2 | [
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} | 164 | Yb3As2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749986 | [
"Ca",
"As",
"La"
] | [
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33,
33
] | 5 | 3 | [
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} | 164 | Ca(LaAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1749999 | [
"As",
"Sn",
"Eu"
] | [
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50,
50,
33,
33
] | 5 | 3 | [
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} | 164 | Eu(SnAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750011 | [
"H",
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] | [
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1,
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8,
8
] | 5 | 3 | [
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[
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} | 164 | Ge(HO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750023 | [
"Sn",
"Sb",
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] | [
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50,
50,
51,
51
] | 5 | 3 | [
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} | 164 | Ba(SnSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750035 | [
"O",
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81,
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17,
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} | 129 | Ba2TlClO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1750046 | [
"O",
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62,
62,
62,
26,
26,
35,
35,
8,
8,
8,
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] | 14 | 4 | [
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} | 129 | Sm2FeBrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1750060 | [
"O",
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38,
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38,
32,
32,
35,
35,
35,
35,
8,
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] | 14 | 4 | [
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} | 139 | Sr2Ge(BrO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1750074 | [
"O",
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] | 14 | 4 | [
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} | 139 | Sr2Hg(ClO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1750099 | [
"O",
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24,
24,
24,
50,
50,
8,
8,
8,
8,
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8,
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] | 14 | 3 | [
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"alpha": 90,
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"gamma": 90
} | 55 | Cr2SnO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750109 | [
"P",
"Cu",
"Eu",
"Yb"
] | [
70,
70,
63,
63,
63,
29,
29,
15,
15,
15,
15
] | 11 | 4 | [
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[
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0.6... | {
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} | 164 | Yb2Eu3(CuP2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750128 | [
"S",
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23,
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48,
48,
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47,
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16,
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16,
16,
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} | 31 | VCd2AgS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1750142 | [
"S",
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25,
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29,
29,
29,
80,
80,
16,
16,
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16,
16,
16,
16,
16
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} | 31 | MnCu2HgS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1750157 | [
"Li",
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3,
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32,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
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0.74766701459884... | {
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} | 31 | Li2GePbS4 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1750175 | [
"Li",
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32,
82,
82,
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8,
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8,
8,
8,
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] | 16 | 4 | [
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} | 31 | Li2GePbO4 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"oxide",
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] | external_cif_tar |
tar:OQMD_1750194 | [
"F",
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9,
9,
9,
9,
9,
9,
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] | 40 | 4 | [
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} | 63 | LaZrTlF7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750209 | [
"Te",
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] | [
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81,
81,
81,
81,
80,
80,
52,
52,
52,
52,
52,
52,
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[
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"alpha": 90,
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} | 121 | HfTl2HgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750221 | [
"H",
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8,
8,
8,
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8,
8,
8,
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] | 20 | 3 | [
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0.8611701130867004... | {
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} | 8 | Sn(HO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750235 | [
"Se",
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] | [
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70,
48,
34,
34,
34,
34
] | 7 | 3 | [
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0.... | {
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"alpha": 90,
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} | 123 | Yb2CdSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750252 | [
"O",
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8,
8,
8,
8,
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8,
8,
8,
8,
8,
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] | 18 | 4 | [
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} | 113 | TiCdMoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750269 | [
"O",
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16,
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16,
16,
16,
16,
16,
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] | 20 | 4 | [
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"alpha": 90,
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} | 12 | NdGaS2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1750277 | [
"O",
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] | [
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49,
49,
16,
16,
16,
16,
16,
16,
16,
16,
8,
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] | 20 | 4 | [
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} | 12 | CeInS2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1750290 | [
"Fe",
"Sb",
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] | [
56,
56,
26,
26,
26,
26,
51,
51,
51,
51
] | 10 | 3 | [
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"alpha": 90,
"beta": 90,
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} | 129 | Ba(FeSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750306 | [
"Sr",
"Sb",
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] | [
38,
38,
69,
69,
69,
69,
51,
51,
51,
51
] | 10 | 3 | [
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[
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"alpha": 90,
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} | 129 | Sr(TmSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750322 | [
"Li",
"S",
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] | [
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3,
3,
3,
80,
80,
80,
80,
16,
16,
16,
16,
35,
35,
35,
35
] | 16 | 4 | [
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} | 51 | LiHgSBr | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
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"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1750337 | [
"H",
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] | [
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1,
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34,
34,
34,
34,
34,
34,
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] | 16 | 3 | [
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} | 14 | NdHSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750351 | [
"Na",
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] | [
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11,
11,
11,
33,
33,
33,
33,
82,
82,
82,
82
] | 12 | 3 | [
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} | 62 | NaAsPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750369 | [
"N",
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] | [
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7,
9,
9,
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9,
9,
9,
9,
9,
9,
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] | 16 | 3 | [
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} | 11 | ReNF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750376 | [
"O",
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] | [
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26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
9,
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] | 14 | 4 | [
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"alpha": 90,
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} | 129 | FeWO4F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750394 | [
"O",
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] | [
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8,
8,
8,
8,
8,
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] | 28 | 4 | [
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... | {
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"alpha": 90,
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} | 12 | GdCrClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750409 | [
"H",
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] | [
69,
69,
1,
1,
1,
1,
8,
8,
8,
8,
9,
9
] | 12 | 4 | [
[
0.8653538227081299,
0.75,
0.716066837310791
],
[
0.13464617729187012,
0.25,
0.2839331328868866
],
[
0.7271242141723633,
0.75,
0.13834510743618011
],
[
0.27287575602531433,
0.25,
0.8616548776626587
],
[
0.6512920260429382,
0.25,
0.33444085... | {
"a": 5.73793888092041,
"b": 3.3154540061950684,
"c": 6.065299034118652,
"alpha": 90,
"beta": 106.64362335205078,
"gamma": 90
} | 11 | TmH2O2F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750422 | [
"S",
"Br",
"Rh"
] | [
45,
45,
16,
16,
35,
35
] | 6 | 3 | [
[
0,
0,
0.12252756208181381
],
[
0.5,
0.5,
0.877472460269928
],
[
0,
0.5,
0.056992918252944946
],
[
0.5,
0,
0.9430070519447327
],
[
0,
0.5,
0.6634772419929504
],
[
0.5,
0,
0.33652275800704956
]
] | {
"a": 3.590985059738159,
"b": 4.661984920501709,
"c": 8.445610046386719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | RhSBr | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1750433 | [
"S",
"Cl",
"Eu"
] | [
63,
63,
16,
16,
17,
17
] | 6 | 3 | [
[
0,
0,
0.2672549784183502
],
[
0.5,
0.5,
0.7327449917793274
],
[
0,
0.5,
0.0010703100124374032
],
[
0.5,
0,
0.9989296793937683
],
[
0,
0.5,
0.4704986810684204
],
[
0.5,
0,
0.5295013189315796
]
] | {
"a": 4.274521827697754,
"b": 4.702009201049805,
"c": 7.577258110046387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | EuSCl | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1750443 | [
"N",
"Br",
"Rh"
] | [
45,
45,
35,
35,
7,
7
] | 6 | 3 | [
[
0,
0.5,
0.09336437284946442
],
[
0.5,
0,
0.9066356420516968
],
[
0,
0,
0.6739166975021362
],
[
0.5,
0.5,
0.32608330249786377
],
[
0,
0,
0.04696863144636154
],
[
0.5,
0.5,
0.9530313611030579
]
] | {
"a": 3.3371999263763428,
"b": 4.0282111167907715,
"c": 8.334817886352539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | RhBrN | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750456 | [
"Se",
"Y",
"I"
] | [
39,
39,
34,
34,
53,
53
] | 6 | 3 | [
[
0,
0.5,
0.8757473826408386
],
[
0.5,
0,
0.12425261735916138
],
[
0,
0,
0.9110583066940308
],
[
0.5,
0.5,
0.08894170075654984
],
[
0,
0,
0.36481136083602905
],
[
0.5,
0.5,
0.635188639163971
]
] | {
"a": 4.229447841644287,
"b": 5.667840957641602,
"c": 9.143630027770996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | YSeI | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750467 | [
"O",
"Cl",
"Te",
"Sm"
] | [
62,
62,
62,
62,
52,
52,
52,
52,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0.7790539860725403,
0,
0.3159123361110687
],
[
0.22094599902629852,
0,
0.6840876936912537
],
[
0.2790539860725403,
0.5,
0.3159123361110687
],
[
0.7209460139274597,
0.5,
0.6840876936912537
],
[
0.8909140825271606,
0.5,
0.1085939034819603
... | {
"a": 10.064249992370605,
"b": 4.140927791595459,
"c": 10.770400047302246,
"alpha": 90,
"beta": 105.95932006835938,
"gamma": 90
} | 12 | SmTeClO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750478 | [
"S",
"Ge",
"Ag",
"Sm"
] | [
62,
62,
62,
62,
47,
47,
47,
47,
47,
47,
47,
47,
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 4 | [
[
0.48460492491722107,
0.5,
0
],
[
0.48460492491722107,
0.5,
0.5
],
[
0.9846048951148987,
0,
0
],
[
0.9846048951148987,
0,
0.5
],
[
0.007791759911924601,
0.6000564694404602,
0.10874059051275253
],
[
0.007791759911924601,
0.39994... | {
"a": 6.891531467437744,
"b": 9.735743522644043,
"c": 10.198123931884766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 40 | SmAg2GeS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1750502 | [
"H",
"O",
"Cl",
"Cu",
"Ag"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
47,
47,
47,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 5 | [
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.1666... | {
"a": 6.849521636962891,
"b": 6.849521636962891,
"c": 14.23088264465332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Cu3AgH6(ClO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750517 | [
"O",
"Na",
"Yb"
] | [
11,
11,
11,
11,
70,
70,
70,
70,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
[
0.803047239780426,
0.343587189912796,
0.9109315872192383
],
[
0.19695274531841278,
0.6564128398895264,
0.08906842023134232
],
[
0.696952760219574,
0.8435871601104736,
0.08906842023134232
],
[
0.3030472695827484,
0.15641282498836517,
0.9109315872192383
... | {
"a": 6.033367156982422,
"b": 6.257975101470947,
"c": 6.527763843536377,
"alpha": 90,
"beta": 116.78363800048828,
"gamma": 90
} | 14 | Na2Yb2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750521 | [
"Mn",
"Se",
"Br"
] | [
25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 3 | [
[
0.5,
0.35243675112724304,
0
],
[
0.5,
0.6475632786750793,
0
],
[
0,
0.8524367213249207,
0
],
[
0,
0.14756324887275696,
0
],
[
0.9018653035163879,
0,
0.7225163578987122
],
[
0.09813469648361206,
0,
0.27748364210128784
],
... | {
"a": 7.788229942321777,
"b": 10.947595596313477,
"c": 7.8312153816223145,
"alpha": 90,
"beta": 119.68701171875,
"gamma": 90
} | 12 | Mn(SeBr)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750529 | [
"Cl",
"Se",
"Ru"
] | [
44,
44,
34,
34,
34,
34,
17,
17,
17,
17
] | 10 | 3 | [
[
0.8614932298660278,
0.1404784470796585,
0.001343809999525547
],
[
0.13850675523281097,
0.8595215678215027,
0.9986562132835388
],
[
0.9049298763275146,
0.7999687194824219,
0.6951013207435608
],
[
0.09507013112306595,
0.2000313103199005,
0.3048986494541168... | {
"a": 6.723336219787598,
"b": 6.740934371948242,
"c": 6.999973297119141,
"alpha": 114.06929779052734,
"beta": 85.07987976074219,
"gamma": 117.45790100097656
} | 2 | Ru(SeCl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750539 | [
"O",
"Cl",
"Ta",
"Tl"
] | [
73,
73,
73,
73,
81,
81,
81,
81,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 4 | [
[
0.46270856261253357,
0.5,
0.24568265676498413
],
[
0.037291429936885834,
0,
0.7543173432350159
],
[
0.962708592414856,
0,
0.24568265676498413
],
[
0.537291407585144,
0.5,
0.7543173432350159
],
[
0.2858138680458069,
0,
0.24884642660617828
... | {
"a": 16.61067771911621,
"b": 3.8490519523620605,
"c": 6.518698692321777,
"alpha": 90,
"beta": 111.56461334228516,
"gamma": 90
} | 12 | Ta2Tl2Cl2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750546 | [
"I",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
0,
0,
0.1696656495332718
],
[
0.6666666865348816,
0.3333333432674408,
0.1636676788330078
],
[
0.6666666865348816,
0.3333333432674408,
0.5029990077018738
],
[
0.3333333432674408,
0.6666666865348816,
0.4970010221004486
],
[
0.3333333432674408,
... | {
"a": 7.448473930358887,
"b": 7.448473930358887,
"c": 21.46392059326172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TlI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750560 | [
"O",
"F",
"Cu",
"Bi"
] | [
29,
29,
83,
83,
8,
8,
8,
8,
8,
8,
9,
9
] | 12 | 4 | [
[
0.7471820712089539,
0.5448285341262817,
0.8099077939987183
],
[
0.25281789898872375,
0.45517146587371826,
0.19009220600128174
],
[
0.7052575945854187,
0.9553675651550293,
0.25626906752586365
],
[
0.2947424054145813,
0.04463241994380951,
0.743730962276458... | {
"a": 3.8120880126953125,
"b": 6.514296054840088,
"c": 6.973728656768799,
"alpha": 61.773006439208984,
"beta": 82.95584106445312,
"gamma": 80.51548767089844
} | 2 | CuBiO3F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750562 | [
"O",
"F",
"Nb",
"Hg"
] | [
41,
41,
80,
80,
8,
8,
8,
8,
8,
8,
9,
9
] | 12 | 4 | [
[
0.6634703278541565,
0.25,
0.7015436887741089
],
[
0.3365296721458435,
0.75,
0.2984563410282135
],
[
0.8478771448135376,
0.25,
0.27494969964027405
],
[
0.15212282538414001,
0.75,
0.7250503301620483
],
[
0.8792598247528076,
0.25,
0.58866333... | {
"a": 6.84100341796875,
"b": 3.842288017272949,
"c": 6.91908073425293,
"alpha": 90,
"beta": 112.27950286865234,
"gamma": 90
} | 11 | NbHgO3F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750565 | [
"O",
"F",
"Nb",
"Tm"
] | [
69,
69,
41,
41,
8,
8,
8,
8,
8,
8,
9,
9
] | 12 | 4 | [
[
0.7429869174957275,
0.6864784955978394,
0.215513676404953
],
[
0.25701311230659485,
0.31352150440216064,
0.7844862937927246
],
[
0.7269228100776672,
0.818932831287384,
0.778186023235321
],
[
0.27307718992233276,
0.18106716871261597,
0.22181399166584015
... | {
"a": 3.728257894515991,
"b": 6.37180233001709,
"c": 6.97930383682251,
"alpha": 113.34907531738281,
"beta": 88.65538787841797,
"gamma": 94.23421478271484
} | 2 | TmNbO3F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750579 | [
"O",
"F",
"Se",
"Tl"
] | [
81,
81,
34,
34,
8,
8,
8,
8,
8,
8,
9,
9
] | 12 | 4 | [
[
0.4616389870643616,
0.3582074046134949,
0.23090943694114685
],
[
0.5383610129356384,
0.6417925953865051,
0.7690905928611755
],
[
0.3038003444671631,
0.13822735846042633,
0.7081342935562134
],
[
0.6961996555328369,
0.8617726564407349,
0.2918657064437866
... | {
"a": 4.213785171508789,
"b": 6.297845363616943,
"c": 6.7086567878723145,
"alpha": 95.13632202148438,
"beta": 96.05360412597656,
"gamma": 95.84839630126953
} | 2 | TlSeO3F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750597 | [
"O",
"Cl",
"Te",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
52,
52,
52,
52,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.8941985368728638,
0.5,
0.7453100681304932
],
[
0.6058014631271362,
0,
0.25468993186950684
],
[
0.7926580309867859,
0.5,
0.13208630681037903
],
[
0.7073419690132141,
0,
0.8679136633872986
],
[
0,
0,
0
],
[
0.39419853687286377,
... | {
"a": 13.091367721557617,
"b": 4.654632091522217,
"c": 10.42585277557373,
"alpha": 90,
"beta": 93.30606842041016,
"gamma": 90
} | 12 | Yb5Te2Cl3O10 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1750615 | [
"Cl",
"Tl"
] | [
81,
81,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.12495037913322449,
0.4011653959751129,
0.75
],
[
0.8750495910644531,
0.5988345742225647,
0.25
],
[
0.7237849831581116,
0.12495037913322449,
... | {
"a": 8.083246231079102,
"b": 8.083246231079102,
"c": 3.658888101577759,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 176 | TlCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
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