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_1733466 | [
"Pd",
"Sb",
"Pb"
] | [
51,
51,
51,
51,
46,
46,
82,
82
] | 8 | 3 | [
[
0,
0,
0.5
],
[
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],
[
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],
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],
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[
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"b": 4.539143085479736,
"c": 10.147289276123047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Sb2PdPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733479 | [
"Co",
"Cu",
"As"
] | [
27,
27,
29,
29,
33,
33,
33,
33
] | 8 | 3 | [
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],
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[
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"b": 3.887813091278076,
"c": 7.6711249351501465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CoCuAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733492 | [
"S",
"In",
"I",
"Bi"
] | [
49,
49,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
53,
53
] | 16 | 4 | [
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0,
0,
0
],
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0
],
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],
[
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... | {
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"b": 3.9723079204559326,
"c": 9.817621231079102,
"alpha": 90,
"beta": 116.66210174560547,
"gamma": 90
} | 12 | InBi2S4I | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1733501 | [
"O",
"Cl",
"Sb",
"Pr"
] | [
59,
51,
51,
17,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
0,
0
],
[
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[
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],
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],
[
0.5,
0,
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],
[
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... | {
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"b": 3.8465449810028076,
"c": 8.824220657348633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PrSb2ClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1733519 | [
"O",
"Sb",
"I",
"Dy"
] | [
66,
51,
51,
53,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
0,
0
],
[
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[
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[
0.5,
0,
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],
[
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... | {
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"b": 3.824432373046875,
"c": 9.35335922241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | DySb2IO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1733532 | [
"Se",
"Eu",
"Bi"
] | [
63,
63,
83,
83,
34,
34,
34,
34,
34
] | 9 | 3 | [
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],
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0.212549... | {
"a": 4.2556843757629395,
"b": 4.2556843757629395,
"c": 16.84080696105957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Eu2Bi2Se5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733543 | [
"H",
"I",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
53,
53,
53,
53,
53,
53
] | 24 | 3 | [
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[
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... | {
"a": 3.8605620861053467,
"b": 3.8605620861053467,
"c": 33.15800094604492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TbH2I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1733573 | [
"Se",
"Te",
"Pb"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
34,
34,
34,
34
] | 16 | 3 | [
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],
[
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],
[
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0.75
],
[
0,
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0.25
],
[
0.5,
... | {
"a": 4.284049034118652,
"b": 27.620412826538086,
"c": 4.282773017883301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Te2PbSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733589 | [
"O",
"Br",
"Ag",
"Ba"
] | [
56,
56,
56,
56,
47,
47,
47,
47,
47,
47,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0,
0,
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],
[
0.5,
0.5,
0.14045901596546173
],
[
0.5,
0.5,
0.8595409989356995
],
[
0,
0,
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],
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0,
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0
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
... | {
"a": 6.0342302322387695,
"b": 6.0342302322387695,
"c": 13.585158348083496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Ag3(BrO2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1733613 | [
"S",
"Mo",
"Sn"
] | [
50,
50,
50,
50,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
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0.6805903315544128
],
[
0.25,
0.9599211812019348,
0.31940966844558716
],
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],
[
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0.8194096684455872
],
[
0.75,
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0.0411920... | {
"a": 3.692157030105591,
"b": 9.164963722229004,
"c": 13.07735538482666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SnMoS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1733629 | [
"S",
"Ce",
"Ir"
] | [
58,
58,
58,
58,
77,
77,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.25,
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0.32807356119155884
],
[
0.75,
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[
0.25,
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0.17192643880844116
],
[
0.75,
0.17527996003627777,
0.047232... | {
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"b": 7.969127178192139,
"c": 12.91685676574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CeIrS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1733658 | [
"Se",
"Zr",
"Nd"
] | [
60,
60,
60,
60,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
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0.25,
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[
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0.1738714873790741
],
[
0.25,
0.15026317536830902,
0.046256531... | {
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"b": 8.589985847473145,
"c": 14.237045288085938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdZrSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733718 | [
"Cl",
"Ag",
"Tl"
] | [
81,
81,
47,
17,
17,
17,
17
] | 7 | 3 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
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0
],
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0
],
[
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0
],
[
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0.2... | {
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"c": 4.200772762298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Tl2AgCl4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1733734 | [
"Ge",
"Br",
"In"
] | [
49,
49,
49,
49,
32,
32,
32,
32,
32,
32,
32,
32,
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,
0,
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[
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0
],
[
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0
... | {
"a": 8.338894844055176,
"b": 8.338894844055176,
"c": 14.51860237121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | InGe2Br5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1733756 | [
"Cl",
"Cs",
"Eu"
] | [
55,
55,
55,
55,
63,
63,
63,
63,
63,
63,
63,
63,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
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0
],
[
0.34070757031440735,
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... | {
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"b": 7.961647033691406,
"c": 14.942461967468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CsEu2Cl5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1733793 | [
"C",
"O",
"F",
"K",
"Ni"
] | [
19,
19,
28,
28,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9
] | 14 | 5 | [
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0,
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],
[
0,
0.22638514637947083,
0.9136784076690674
... | {
"a": 3.9433400630950928,
"b": 4.871921062469482,
"c": 9.007135391235352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | KNiCO3F | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1733809 | [
"Br",
"Sb",
"Te"
] | [
51,
51,
51,
51,
52,
52,
52,
52,
35,
35,
35,
35
] | 12 | 3 | [
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0,
0.25023964047431946
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0.5,
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],
[
0.32029202580451965,
0.5,
0.894507169723510... | {
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"b": 4.1808319091796875,
"c": 9.262871742248535,
"alpha": 90,
"beta": 129.78346252441406,
"gamma": 90
} | 12 | SbTeBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1733825 | [
"H",
"O",
"Br",
"Tm"
] | [
69,
69,
69,
69,
1,
1,
1,
1,
35,
35,
35,
35,
8,
8,
8,
8
] | 16 | 4 | [
[
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[
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],
[
0.25,
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0.6521651... | {
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"b": 6.878121852874756,
"c": 9.063432693481445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TmHBrO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:NOMAD_hxrJLtgeqITU9qG0G9wBBhgjPsvX | [
"C",
"Co"
] | [
27,
6
] | 2 | 2 | [
[
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],
[
0,
0,
0
]
] | {
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"c": 2.3858866691589355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CoC | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733856 | [
"O",
"K",
"Mn",
"Fe"
] | [
19,
19,
19,
19,
19,
19,
25,
25,
25,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 4 | [
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[
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... | {
"a": 5.717499732971191,
"b": 5.717499732971191,
"c": 17.23059844970703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | K2Mn(FeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1733870 | [
"C",
"Co",
"Ag"
] | [
27,
27,
47,
47,
6,
6,
6,
6
] | 8 | 3 | [
[
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0,
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} | 38 | CoAgC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733892 | [
"C",
"P",
"Sc"
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21,
21,
21,
15,
15,
15,
15,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 3 | [
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} | 63 | ScPC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733912 | [
"C",
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] | [
68,
68,
68,
68,
29,
29,
29,
29,
6,
6,
6,
6,
6,
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] | 14 | 3 | [
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} | 12 | Er2Cu2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733923 | [
"C",
"Cr",
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] | [
40,
40,
40,
40,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
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} | 12 | Zr2Cr2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733933 | [
"C",
"Zr",
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] | [
69,
69,
69,
69,
40,
40,
40,
40,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
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} | 12 | Tm2Zr2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1733969 | [
"C",
"N",
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7,
7,
7,
7,
7,
7,
7,
7,
7,
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7,
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} | 225 | Cs2FeHg(CN)6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734252 | [
"O",
"Ca",
"Ni",
"Br"
] | [
20,
20,
20,
20,
28,
28,
35,
35,
35,
35,
8,
8,
8,
8
] | 14 | 4 | [
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"alpha": 90,
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} | 139 | Ca2Ni(BrO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734262 | [
"H",
"O",
"Mg",
"K",
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] | [
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19,
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1,
1,
1,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 5 | [
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} | 2 | K2MgH4(RuO5)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1734282 | [
"O",
"Cl",
"Ca",
"Zn",
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] | [
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52,
52,
52,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 5 | [
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[
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} | 2 | Ca2ZnTe4(ClO5)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734306 | [
"O",
"Cd",
"Re"
] | [
48,
48,
48,
48,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
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[
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0.5... | {
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"alpha": 90,
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} | 55 | Cd2ReO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1734318 | [
"O",
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"V"
] | [
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20,
20,
20,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
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... | {
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"c": 9.22989559173584,
"alpha": 90,
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} | 55 | Ca2VO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1734335 | [
"O",
"Cl",
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] | [
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20,
20,
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47,
47,
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47,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
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] | 22 | 4 | [
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"alpha": 90,
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} | 139 | Ca3Ag2(ClO2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734462 | [
"F",
"Zr",
"Cd",
"In"
] | [
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40,
40,
40,
48,
48,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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] | 40 | 4 | [
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[
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} | 63 | ZrCdInF7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1734484 | [
"Cd",
"Te",
"W",
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] | [
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81,
81,
81,
48,
48,
52,
52,
52,
52,
52,
52,
52,
52,
74,
74
] | 16 | 4 | [
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[
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"alpha": 90,
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} | 121 | Tl2CdTe4W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734490 | [
"Mn",
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] | [
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25,
81,
81,
81,
81,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
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[
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"alpha": 90,
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} | 121 | MnTl2HgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734503 | [
"Ni",
"Te",
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] | [
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81,
28,
28,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
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[
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"alpha": 90,
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} | 121 | Tl2NiHgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734517 | [
"Mn",
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] | [
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25,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
46,
46
] | 16 | 4 | [
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"alpha": 90,
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} | 121 | MnTl2Te4Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734533 | [
"K",
"Se",
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] | [
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19,
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80,
80,
46,
46,
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34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
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[
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"alpha": 90,
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} | 121 | K2HgPdSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734543 | [
"K",
"V",
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] | [
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23,
23,
80,
80,
34,
34,
34,
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34,
34,
34
] | 16 | 4 | [
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[
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0.70... | {
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"alpha": 90,
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} | 121 | K2VHgSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734566 | [
"I",
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] | [
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79,
79,
53,
53,
53,
53
] | 7 | 3 | [
[
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[
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[
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0.24345254... | {
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"alpha": 90,
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} | 111 | Hg(AuI2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1734606 | [
"Na",
"S",
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] | [
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11,
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11,
48,
48,
27,
27,
16,
16,
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16,
16,
16,
16,
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] | 16 | 4 | [
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0,
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0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.1954745352268219,
0.7757249474525452,
... | {
"a": 6.550075531005859,
"b": 6.550075531005859,
"c": 8.71937084197998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Na2CdCoS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1734616 | [
"Na",
"S",
"Fe",
"Sn"
] | [
11,
11,
11,
11,
26,
26,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
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[
0.5,
0,
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[
0,
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[
0,
0,
0
],
[
0.5,
0.5,
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],
[
0.6944213509559631,
0.24224570393562317,
... | {
"a": 6.408003807067871,
"b": 6.408003807067871,
"c": 9.790980339050293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Na2FeSnS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1734634 | [
"O",
"Se",
"Ce",
"Ir"
] | [
58,
58,
58,
58,
77,
77,
77,
77,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7791374325752258,
0,
0.1977439969778061
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[
0.7208625674247742,
0.5,
0.8022559881210327
],
[
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0.5,
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[
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0,
0.8022559881210327
],
[
0,
0,
0.5
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[
0,
0.5,
0
]... | {
"a": 11.980276107788086,
"b": 3.9375619888305664,
"c": 8.072943687438965,
"alpha": 90,
"beta": 92.1798324584961,
"gamma": 90
} | 12 | CeIrSe2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1734643 | [
"Zn",
"Sb",
"Eu"
] | [
63,
63,
30,
30,
30,
30,
51,
51,
51,
51
] | 10 | 3 | [
[
0,
0.5,
0.248623326420784
],
[
0.5,
0,
0.7513766884803772
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.6136038303375244
],
[
0.5,
0,
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],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],... | {
"a": 5.034884929656982,
"b": 5.034884929656982,
"c": 9.844611167907715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Eu(ZnSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734658 | [
"V",
"Sb",
"Sm"
] | [
62,
62,
23,
23,
23,
23,
51,
51,
51,
51
] | 10 | 3 | [
[
0,
0.5,
0.7374172210693359
],
[
0.5,
0,
0.26258277893066406
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.38757532835006714
],
[
0.5,
0,
0.6124246716499329
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
... | {
"a": 4.83952522277832,
"b": 4.83952522277832,
"c": 10.132843017578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Sm(VSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734676 | [
"Cl",
"Cu",
"Se",
"Hg"
] | [
29,
29,
29,
29,
80,
80,
80,
80,
34,
34,
34,
34,
17,
17,
17,
17
] | 16 | 4 | [
[
0,
0.2167637050151825,
0.1071237176656723
],
[
0,
0.7832363247871399,
0.8928762674331665
],
[
0,
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0.3928762674331665
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[
0,
0.7832363247871399,
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],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
]... | {
"a": 4.2736639976501465,
"b": 9.482876777648926,
"c": 10.248797416687012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 51 | CuHgSeCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1734716 | [
"O",
"F",
"Cl",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
17,
17,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9
] | 20 | 4 | [
[
0.5,
0.5992323756217957,
0.7252667546272278
],
[
0,
0.9007676243782043,
0.27473321557044983
],
[
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[
0,
0.5992323756217957,
0.27473321557044983
],
[
0,
0.09923238307237625,
0.7252667546272278
... | {
"a": 5.6948161125183105,
"b": 10.751141548156738,
"c": 5.782810211181641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 67 | Tm2ClOF | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734740 | [
"S",
"As",
"Br"
] | [
33,
33,
33,
33,
16,
16,
16,
16,
35,
35,
35,
35
] | 12 | 3 | [
[
0.1755816489458084,
0.6972000002861023,
0.37651804089546204
],
[
0.3244183361530304,
0.3027999699115753,
0.8765180706977844
],
[
0.6755816340446472,
0.8027999997138977,
0.6234819293022156
],
[
0.8244183659553528,
0.19720003008842468,
0.12348195165395737
... | {
"a": 4.0549139976501465,
"b": 8.901519775390625,
"c": 10.817422866821289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 19 | AsSBr | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1734764 | [
"Cl",
"In",
"Te"
] | [
49,
49,
49,
49,
52,
52,
52,
52,
17,
17,
17,
17
] | 12 | 3 | [
[
0.5,
0.012454959563910961,
0.31304478645324707
],
[
0.5,
0.9875450134277344,
0.6869552135467529
],
[
0,
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0.18695521354675293
],
[
0,
0.48754504323005676,
0.8130447864532471
],
[
0.5,
0.23405258357524872,
0.1484492868185... | {
"a": 4.384766101837158,
"b": 6.241290092468262,
"c": 15.068849563598633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | InTeCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1734792 | [
"O",
"Cl",
"Se",
"Tm"
] | [
69,
69,
69,
69,
34,
34,
34,
34,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 4 | [
[
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0,
0.3806375563144684
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[
0.22127221524715424,
0,
0.6193624138832092
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[
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],
[
0.7212722301483154,
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],
[
0.3637330234050751,
0,
0.22709861397743225
... | {
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"b": 6.938169956207275,
"c": 6.535861492156982,
"alpha": 90,
"beta": 104.93711853027344,
"gamma": 90
} | 12 | TmSeClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734810 | [
"H",
"O",
"Br",
"Lu"
] | [
71,
71,
1,
1,
1,
1,
35,
35,
8,
8,
8,
8
] | 12 | 4 | [
[
0.7204412221908569,
0.25,
0.899800717830658
],
[
0.27955877780914307,
0.75,
0.10019929707050323
],
[
0.8747981190681458,
0.75,
0.22956089675426483
],
[
0.12520189583301544,
0.25,
0.770439088344574
],
[
0.6307342648506165,
0.25,
0.30077594... | {
"a": 6.1296539306640625,
"b": 3.5360050201416016,
"c": 6.684852600097656,
"alpha": 90,
"beta": 104.93511199951172,
"gamma": 90
} | 11 | LuH2BrO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734825 | [
"K",
"Co",
"Se"
] | [
19,
19,
19,
19,
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0.5,
0.13694335520267487,
0.75
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[
0.5,
0.8630566596984863,
0.25
],
[
0,
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[
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],
[
0.5,
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],
[
0.5,
0.5008009672164917,
0.25
],
[
0,
... | {
"a": 7.1309638023376465,
"b": 11.368536949157715,
"c": 5.4369797706604,
"alpha": 90,
"beta": 112.6638412475586,
"gamma": 90
} | 15 | KCoSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1734838 | [
"O",
"Cl",
"Zr"
] | [
40,
40,
17,
17,
8,
8
] | 6 | 3 | [
[
0,
0,
0.6019452214241028
],
[
0.5,
0.5,
0.3980548083782196
],
[
0,
0.5,
0.14766353368759155
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[
0.5,
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],
[
0,
0.5,
0.5892710089683533
],
[
0.5,
0,
0.4107290208339691
]
] | {
"a": 3.445936918258667,
"b": 4.323814868927002,
"c": 7.53341007232666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | ZrClO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734852 | [
"N",
"I",
"Tb"
] | [
65,
65,
53,
53,
7,
7
] | 6 | 3 | [
[
0,
0.5,
0.39349064230918884
],
[
0.5,
0,
0.6065093874931335
],
[
0,
0,
0.8549330830574036
],
[
0.5,
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],
[
0,
0,
0.4855473041534424
],
[
0.5,
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]
] | {
"a": 3.93457293510437,
"b": 4.171006202697754,
"c": 10.03088665008545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TbIN | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1734866 | [
"O",
"Cl",
"Mo",
"Dy"
] | [
66,
66,
66,
66,
42,
42,
42,
42,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0.794865071773529,
0,
0.8081188201904297
],
[
0.705134928226471,
0.5,
0.1918811947107315
],
[
0.29486507177352905,
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],
[
0.20513492822647095,
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],
[
0.89996337890625,
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0.5529606938362122
],... | {
"a": 9.739791870117188,
"b": 3.8130099773406982,
"c": 10.053481101989746,
"alpha": 90,
"beta": 103.87195587158203,
"gamma": 90
} | 12 | DyMoClO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734879 | [
"O",
"Cl",
"V",
"Sm"
] | [
62,
62,
62,
62,
23,
23,
23,
23,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0.7837844491004944,
0,
0.29821690917015076
],
[
0.2162155658006668,
0,
0.7017830610275269
],
[
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],
[
0.7162155508995056,
0.5,
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],
[
0.8773031234741211,
0.5,
0.06502904742956161... | {
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"b": 3.971031904220581,
"c": 10.047219276428223,
"alpha": 90,
"beta": 107.45957946777344,
"gamma": 90
} | 12 | SmVClO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734916 | [
"O",
"Cl",
"Eu",
"Re"
] | [
63,
63,
75,
75,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | [
[
0.6678304076194763,
0,
0.3206239938735962
],
[
0.16783040761947632,
0.5,
0.6793760061264038
],
[
0.7453272342681885,
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],
[
0.2453272044658661,
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],
[
0.16761554777622223,
0,
0.5383716225624084
... | {
"a": 4.188773155212402,
"b": 5.576455116271973,
"c": 9.168367385864258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 31 | EuReClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1734954 | [
"H",
"O",
"Cl",
"Ni",
"Ag"
] | [
28,
28,
28,
47,
47,
47,
47,
47,
47,
47,
47,
47,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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1,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 54 | 5 | [
[
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[
1,
1,
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],
[
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[
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],
[
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... | {
"a": 7.358063697814941,
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"c": 13.806662559509277,
"alpha": 90,
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"gamma": 120
} | 166 | NiAg3H6(ClO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1735017 | [
"Cl",
"Se",
"Mo"
] | [
42,
42,
34,
34,
34,
34,
17,
17,
17,
17
] | 10 | 3 | [
[
0.1222786083817482,
0.2437916100025177,
0.9998412132263184
],
[
0.87772136926651,
0.7562084197998047,
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[
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],
[
0.7871432304382324,
0.9052140712738037,
0.6912453174591064
... | {
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"c": 7.263335704803467,
"alpha": 94.1805648803711,
"beta": 108.07279968261719,
"gamma": 117.48881530761719
} | 2 | Mo(SeCl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1735022 | [
"O",
"Cl",
"Co"
] | [
27,
27,
17,
17,
17,
17,
8,
8
] | 8 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
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[
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[
0.5,
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[
0,
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0
],
[
0.5,
0,
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... | {
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"b": 3.5434439182281494,
"c": 11.753474235534668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CoCl2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1735053 | [
"O",
"Ba",
"W"
] | [
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56,
56,
56,
56,
56,
56,
56,
56,
74,
74,
74,
74,
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74,
74,
74,
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8,
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8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 45 | 3 | [
[
0,
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],
[
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} | 166 | BaWO3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735099 | [
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} | 33 | LiNO3 | electrolyte_relevant | true | 4 | null | null | null | null | [
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tar:OQMD_1735113 | [
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} | 139 | Ba2TbS4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735125 | [
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} | 139 | Cs2CdBr4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735138 | [
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} | 139 | Cs2HoCl4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735169 | [
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} | 140 | Ba3RuS5 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735197 | [
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} | 163 | Na3RuBr6 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735213 | [
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tar:OQMD_1735267 | [
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} | 164 | Rb3As2Br9 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735288 | [
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} | 11 | Si(PbS2)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735306 | [
"S",
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tar:OQMD_1735319 | [
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tar:OQMD_1735344 | [
"H",
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} | 31 | ZrHO2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735398 | [
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} | 12 | VWO4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735415 | [
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} | 162 | Li2TbF6 | electrolyte_relevant | true | 2 | null | null | null | null | [
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tar:OQMD_1735440 | [
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} | 162 | Ni(OsO3)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735466 | [
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} | 162 | Hg(BrO3)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1735487 | [
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} | 12 | KMn3O8 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735497 | [
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} | 12 | Mn3P4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1735506 | [
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} | 12 | Ga4NiO8 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1735515 | [
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} | 12 | KZr5S8 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735523 | [
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tar:OQMD_1735533 | [
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tar:OQMD_1735543 | [
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tar:OQMD_1735552 | [
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tar:OQMD_1735580 | [
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tar:OQMD_1735586 | [
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tar:OQMD_1735599 | [
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tar:OQMD_1735610 | [
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tar:OQMD_1735618 | [
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} | 5 | RbVP2Se7 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1735625 | [
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tar:OQMD_1735635 | [
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tar:OQMD_1735646 | [
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tar:OQMD_1735666 | [
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tar:OQMD_1735683 | [
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tar:OQMD_1735728 | [
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tar:OQMD_1735748 | [
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tar:OQMD_1735795 | [
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tar:OQMD_1735807 | [
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} | 129 | Sr2FeAgSO3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1735826 | [
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47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 4 | [
[
0,
0.11416278034448624,
0.25
],
[
0.5,
0.38583722710609436,
0.75
],
[
0.5,
0.614162802696228,
0.25
],
[
0,
0.885837197303772,
0.75
],
[
0,
0.368053138256073,
0.06444230675697327
],
[
0.5,
0.131946861743927,
0.9355576634407... | {
"a": 4.0969438552856445,
"b": 13.841367721557617,
"c": 14.296042442321777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | RbGd2AgS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
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