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_1723043 | [
"O",
"La",
"Os",
"Pb"
] | [
57,
57,
57,
76,
76,
76,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 6.095251083374023,
"b": 6.095251083374023,
"c": 14.008557319641113,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | LaOs(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723186 | [
"O",
"Co",
"Ir",
"Hg"
] | [
27,
27,
27,
80,
80,
80,
80,
80,
80,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.9174041152000427
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 5.518319129943848,
"b": 5.518319129943848,
"c": 13.467623710632324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CoHg2IrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723251 | [
"O",
"Mg",
"Se",
"Pb"
] | [
12,
12,
12,
82,
82,
82,
82,
82,
82,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.9172399640083313
],
[
0.3333333432674408,
0.666666686534881... | {
"a": 5.5276265144348145,
"b": 5.5276265144348145,
"c": 13.485404014587402,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | MgPb2SeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723325 | [
"O",
"Fe",
"Tm",
"Pb"
] | [
69,
69,
69,
26,
26,
26,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 5.711821556091309,
"b": 5.711821556091309,
"c": 13.660755157470703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TmFe(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723413 | [
"O",
"Cr",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.9227787852287292
],
[
0.3333333432674408,
0.6666666865348816,
0.41055452823638916
],
[
0,
0,
0
],
[
0,
0,
0.25611212849617004
],
[
0,
0,
0.7438878417015076
],
[
0.6666666865348816,
0.3... | {
"a": 6.185715198516846,
"b": 6.185715198516846,
"c": 14.409664154052734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ba3CrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723437 | [
"O",
"Fe",
"Sr",
"Pb"
] | [
38,
38,
38,
26,
26,
26,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 5.913219928741455,
"b": 5.913219928741455,
"c": 14.11861801147461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SrFe(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723462 | [
"B",
"O",
"Te",
"Sm"
] | [
62,
62,
62,
5,
5,
5,
5,
5,
5,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.2518024146556854
],
[
0.6666666865348816,
0.3333333432674408,
0.08153093606233597
],
... | {
"a": 4.978879928588867,
"b": 4.978879928588867,
"c": 17.301225662231445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SmB2TeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723479 | [
"O",
"Al",
"Sr",
"Ir"
] | [
38,
38,
38,
13,
13,
13,
13,
13,
13,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.17538194358348846
],
[
0.6666666865348816,
0.3333333432674408,
0.15795139968395233
],
... | {
"a": 5.0312018394470215,
"b": 5.0312018394470215,
"c": 17.46044158935547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SrAl2IrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723491 | [
"O",
"Al",
"Sr",
"W"
] | [
38,
38,
38,
13,
13,
13,
13,
13,
13,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.17608581483364105
],
[
0.6666666865348816,
0.3333333432674408,
0.15724751353263855
],
... | {
"a": 5.076260566711426,
"b": 5.076260566711426,
"c": 17.389463424682617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | SrAl2WO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723507 | [
"O",
"Al",
"Ca",
"Pt"
] | [
20,
20,
20,
13,
13,
13,
13,
13,
13,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.17733721435070038
],
[
0.6666666865348816,
0.3333333432674408,
0.15599612891674042
],
... | {
"a": 5.00568962097168,
"b": 5.00568962097168,
"c": 16.434831619262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CaAl2PtO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723523 | [
"F",
"Cr",
"Ce"
] | [
58,
58,
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.30870455503463745
],
[
0.5,
0.5,
0.19129544496536255
],
[
0.5,
0.5,
0.8087045550346375
],
[
0,
0,
0.6912954449653625
],
[
0.17124496400356293,
0.7742624878883362,
0.4... | {
"a": 4.867545127868652,
"b": 4.867545127868652,
"c": 11.449044227600098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | CeCr2F8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723535 | [
"F",
"Cr",
"Pb"
] | [
24,
24,
24,
24,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 3 | [
[
0,
0,
0.30452898144721985
],
[
0.5,
0.5,
0.19547100365161896
],
[
0.5,
0.5,
0.8045290112495422
],
[
0,
0,
0.6954709887504578
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.18037916719913483,
0.796524703502655,
0.41... | {
"a": 4.679012775421143,
"b": 4.679012775421143,
"c": 12.232658386230469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Cr2PbF8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723552 | [
"F",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 2 | [
[
0,
0,
0.33464914560317993
],
[
0.5,
0.5,
0.16535083949565887
],
[
0,
0,
0
],
[
0.5,
0.5,
0.8346491456031799
],
[
0,
0,
0.6653508543968201
],
[
0.5,
0.5,
0.5
],
[
0.6243849396705627,
0.7174466848373413,
0.33... | {
"a": 5.254576206207275,
"b": 5.254576206207275,
"c": 11.549617767333984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Pb3F8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723568 | [
"Cl",
"Ge",
"Tb"
] | [
65,
65,
32,
32,
32,
32,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 22 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3158479630947113
],
[
0.5,
0.5,
0.1841520518064499
],
[
0.5,
0.5,
0.8158479332923889
],
[
0,
0,
0.6841520667076111
],
[
0.1837034672498703,
0.782871663570404,
0.17990... | {
"a": 6.191501140594482,
"b": 6.191501140594482,
"c": 13.962211608886719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Tb(GeCl4)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723585 | [
"F",
"V",
"Sn"
] | [
23,
23,
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 22 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.33984315395355225
],
[
0.5,
0.5,
0.16015686094760895
],
[
0.5,
0.5,
0.8398431539535522
],
[
0,
0,
0.6601568460464478
],
[
0.6325178742408752,
0.7161096930503845,
0.33... | {
"a": 5.124386787414551,
"b": 5.124386787414551,
"c": 10.639382362365723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | VSn2F8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723596 | [
"F",
"Cr",
"I",
"Cs"
] | [
55,
55,
55,
55,
24,
24,
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9
] | 18 | 4 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3155398368835449
],
[
0,
0,
0.6844601631164551
],
[
0.5,
0.5,
... | {
"a": 7.249862194061279,
"b": 7.249862194061279,
"c": 8.630415916442871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cs2Cr(IF2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723612 | [
"Cl",
"Br",
"Ru",
"Cs"
] | [
55,
55,
55,
55,
44,
44,
35,
35,
35,
35,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 4 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.25331464409828186
],
[
0,
0,
0.7466853857040405
],
[
0.5,
0.5,
... | {
"a": 7.666863918304443,
"b": 7.666863918304443,
"c": 9.915732383728027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cs2Ru(BrCl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723633 | [
"Cl",
"K",
"Br",
"Pd"
] | [
19,
19,
19,
19,
46,
46,
35,
35,
35,
35,
35,
35,
35,
35,
17,
17,
17,
17
] | 18 | 4 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2413090169429779,
0.2413090169429779,
0
],
[
0.2586909830570221,
0.2586909830570221,
... | {
"a": 7.328376770019531,
"b": 7.328376770019531,
"c": 10.133476257324219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K2Pd(Br2Cl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723650 | [
"Br",
"Rb",
"Ru"
] | [
37,
37,
37,
37,
44,
44,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 3 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.23006309568881989,
0.23006309568881989,
0
],
[
0.2699368894100189,
0.2699368894100189,
... | {
"a": 7.739994049072266,
"b": 7.739994049072266,
"c": 9.682206153869629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb2RuBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723665 | [
"H",
"Sn",
"Tm"
] | [
69,
69,
69,
69,
50,
50,
50,
50,
50,
50,
50,
50,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 7.496943950653076,
"b": 7.496943950653076,
"c": 7.496943950653076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tm(SnH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1723679 | [
"H",
"Cr",
"Cu"
] | [
24,
24,
24,
24,
29,
29,
29,
29,
29,
29,
29,
29,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
... | {
"a": 6.169249057769775,
"b": 6.169249057769775,
"c": 6.169249057769775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cr(CuH3)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1723687 | [
"H",
"Mn",
"Pd"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 6.383800029754639,
"b": 6.383800029754639,
"c": 6.383800029754639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn2H6Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1723712 | [
"Cl",
"K",
"Fe"
] | [
19,
19,
19,
19,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2325976938009262,
0.2325976938009262,
0
],
[
0.2674022912979126,
0.2674022912979126,
... | {
"a": 6.883860111236572,
"b": 6.883860111236572,
"c": 9.392939567565918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K2FeCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723716 | [
"Cl",
"K",
"Rh"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
45,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 9.765764236450195,
"b": 9.765764236450195,
"c": 9.765764236450195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2RhCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1278626 | [
"F",
"Rb",
"Ru"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
44,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 8.089719772338867,
"b": 8.089719772338867,
"c": 8.089719772338867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb2RuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723750 | [
"F",
"K",
"Pt"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
78,
78,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 7.905884265899658,
"b": 7.905884265899658,
"c": 7.905884265899658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2PtF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1282108 | [
"S",
"Cl",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
... | {
"a": 10.02371883392334,
"b": 10.02371883392334,
"c": 10.02371883392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb2SCl6 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1723860 | [
"F",
"V",
"Tl"
] | [
81,
81,
81,
81,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 3 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.23854562640190125,
0.26145437359809875,
... | {
"a": 5.827483177185059,
"b": 5.827483177185059,
"c": 8.248129844665527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | TlVF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723930 | [
"Mg",
"Cl",
"Tl"
] | [
12,
81,
17,
17,
17
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.988897323608398,
"b": 4.988897323608398,
"c": 4.988897323608398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgTlCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1723948 | [
"O",
"Re",
"Pb"
] | [
75,
82,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 3.9800450801849365,
"b": 3.9800450801849365,
"c": 4.797173976898193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RePbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1723991 | [
"F",
"Cd",
"Tl"
] | [
81,
48,
9,
9,
9
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 4.338244438171387,
"b": 4.338244438171387,
"c": 4.338244438171387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlCdF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724008 | [
"F",
"P",
"Cu"
] | [
29,
29,
29,
15,
15,
15,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 4.636821746826172,
"b": 4.636821746826172,
"c": 13.067429542541504,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CuPF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724021 | [
"N",
"F",
"Mo"
] | [
42,
42,
42,
7,
7,
7,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 4.919764041900635,
"b": 4.919764041900635,
"c": 13.740272521972656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | MoNF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724039 | [
"Cl",
"Fe",
"Ta"
] | [
73,
73,
73,
26,
26,
26,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 6.107329368591309,
"b": 6.107329368591309,
"c": 16.632747650146484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TaFeCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724066 | [
"Cl",
"Cu",
"Rh"
] | [
29,
29,
29,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 5.900008678436279,
"b": 5.900008678436279,
"c": 16.147184371948242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CuRhCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724078 | [
"F",
"Ru",
"Hg"
] | [
80,
80,
80,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 5.047640800476074,
"b": 5.047640800476074,
"c": 13.129377365112305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | HgRuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724091 | [
"F",
"Pr",
"Tm"
] | [
59,
69,
9,
9,
9,
9,
9,
9
] | 8 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.2408175766468048,
0.5672742128372192,
0.22987322509288788
],
[
0.7591824531555176,
0.43272578716278076,
0.7701267600059509
],
[
0.24171124398708344,
0.9577953219413757,
0.5713964104652405
],
[
0.7... | {
"a": 5.370391845703125,
"b": 5.371547698974609,
"c": 5.437514305114746,
"alpha": 60.89860534667969,
"beta": 60.924869537353516,
"gamma": 60.851192474365234
} | 2 | PrTmF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724098 | [
"Cl",
"Cu",
"Tb"
] | [
65,
65,
65,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 6.2148919105529785,
"b": 6.2148919105529785,
"c": 17.136735916137695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TbCuCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724112 | [
"F",
"Tm",
"Os"
] | [
69,
76,
9,
9,
9,
9,
9,
9
] | 8 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.06475556641817093,
0.7442439794540405,
0.45103684067726135
],
[
0.9352444410324097,
0.2557560205459595,
0.5489631295204163
],
[
0.2595677077770233,
0.2616415321826935,
0.9406934976577759
],
[
0.74... | {
"a": 5.024125099182129,
"b": 5.125217914581299,
"c": 5.129835605621338,
"alpha": 60.84429931640625,
"beta": 60.75629425048828,
"gamma": 61.40635299682617
} | 2 | TmOsF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724116 | [
"F",
"Rh",
"Tm"
] | [
69,
69,
69,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 4.98515510559082,
"b": 4.98515510559082,
"c": 13.190123558044434,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TmRhF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724122 | [
"Cl",
"Zr",
"Ag"
] | [
40,
47,
17,
17,
17,
17,
17,
17
] | 8 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.907595157623291,
0.5890883207321167,
0.2457888126373291
],
[
0.09240484237670898,
0.4109116792678833,
0.7542111873626709
],
[
0.7486470341682434,
0.08435051888227463,
0.7460108995437622
],
[
0.251... | {
"a": 6.1970038414001465,
"b": 6.422185897827148,
"c": 6.900404453277588,
"alpha": 60.3026008605957,
"beta": 64.82300567626953,
"gamma": 62.55021286010742
} | 2 | ZrAgCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724123 | [
"Cl",
"Zr",
"Cd"
] | [
40,
40,
40,
48,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 6.369698524475098,
"b": 6.369698524475098,
"c": 17.350261688232422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrCdCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724129 | [
"Cl",
"Zr",
"Pd"
] | [
40,
40,
40,
46,
46,
46,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 6.245136260986328,
"b": 6.245136260986328,
"c": 17.11601448059082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ZrPdCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724133 | [
"Cl",
"Mo",
"Ag"
] | [
47,
47,
47,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 6.197788238525391,
"b": 6.197788238525391,
"c": 17.120685577392578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | AgMoCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724141 | [
"H",
"F",
"Nb"
] | [
41,
1,
9,
9,
9,
9,
9,
9
] | 8 | 3 | [
[
0.5193676352500916,
0.4682743549346924,
0.5144765377044678
],
[
0.06080804020166397,
0.8409329652786255,
0.18066880106925964
],
[
0.07654166966676712,
0.44213175773620605,
0.7275823950767517
],
[
0.20768025517463684,
0.9267163872718811,
0.219912424683570... | {
"a": 4.485806941986084,
"b": 4.610288143157959,
"c": 4.945589542388916,
"alpha": 65.48693084716797,
"beta": 66.73947143554688,
"gamma": 63.38197708129883
} | 1 | NbHF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724145 | [
"Cl",
"Cr",
"Ag"
] | [
24,
24,
24,
47,
47,
47,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 6.039120674133301,
"b": 6.039120674133301,
"c": 16.64148712158203,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CrAgCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724151 | [
"Cl",
"Cr",
"Ni"
] | [
24,
24,
24,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 5.866921424865723,
"b": 5.866921424865723,
"c": 15.854121208190918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | CrNiCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724158 | [
"Cl",
"Cr",
"Er"
] | [
68,
68,
68,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 6.197908878326416,
"b": 6.197908878326416,
"c": 17.09980010986328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | ErCrCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724177 | [
"F",
"Cu",
"Ga"
] | [
31,
31,
31,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 4.659881591796875,
"b": 4.659881591796875,
"c": 13.108585357666016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | GaCuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724191 | [
"F",
"Ru",
"Ho"
] | [
67,
67,
67,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 4.920512676239014,
"b": 4.920512676239014,
"c": 13.991365432739258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | HoRuF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724208 | [
"F",
"Ru",
"Rh"
] | [
44,
44,
44,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 4.792543411254883,
"b": 4.792543411254883,
"c": 13.410439491271973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | RuRhF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724227 | [
"F",
"Ir",
"Hg"
] | [
80,
80,
80,
77,
77,
77,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.66666668... | {
"a": 4.95634651184082,
"b": 4.95634651184082,
"c": 13.818225860595703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | HgIrF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724241 | [
"F",
"Te",
"Pt"
] | [
52,
52,
52,
78,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 5.053995132446289,
"b": 5.053995132446289,
"c": 13.976908683776855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | TePtF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724258 | [
"F",
"Cr",
"Ag"
] | [
24,
24,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 3 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.8383229374885559,
0.411093145608902,
0.6013004779815674
],
[
0.16167707741260529,
0.5889068245887756,
0.3986995220184326
],
[
0.16167707741260529,
... | {
"a": 5.527627944946289,
"b": 4.650077819824219,
"c": 5.652075290679932,
"alpha": 90,
"beta": 105.90770721435547,
"gamma": 90
} | 14 | CrAgF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724263 | [
"Li",
"Cl",
"Ni"
] | [
3,
3,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 3 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6411757469177246,
0.3153371512889862,
0.8238494992256165
],
[
0.358824223279953,
0.6846628785133362,
0.17615048587322235
],
[
0.8588242530822754,
... | {
"a": 6.773762226104736,
"b": 5.570043087005615,
"c": 6.814969062805176,
"alpha": 90,
"beta": 117.2697525024414,
"gamma": 90
} | 14 | LiNiCl4 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1724275 | [
"O",
"Yb",
"Ir"
] | [
70,
77,
77,
8,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.2573860287666321
],
[
0.5,
0.5,
0.7426139712333679
],
[
0,
0.5,
0.2118503302335739
],
[
0,
0.5,
0.7881496548652649
],
[
0.5,
0,
0.2118503302335739
],
[
0.5,
0,
0.7881496548652649
... | {
"a": 3.8553550243377686,
"b": 3.8553550243377686,
"c": 7.568787097930908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Yb(IrO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724286 | [
"Cl",
"Yb"
] | [
70,
70,
70,
70,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.153860405087471,
0.6538603901863098,
0.8461396098136902
],
[
0.8461396098136902,
0.3461395800113678,
0.153860405087471
],
[
0.3461395800113678,
... | {
"a": 6.703030586242676,
"b": 6.703030586242676,
"c": 6.703030586242676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 205 | YbCl2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724379 | [
"Cl",
"Re"
] | [
75,
75,
75,
75,
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 2 | [
[
0.23213909566402435,
0,
0
],
[
0.48213908076286316,
0.75,
0.75
],
[
0.7321391105651855,
0,
0.5
],
[
0.9821391105651855,
0.75,
0.25
],
[
0.7321391105651855,
0.5,
0
],
[
0.9821391105651855,
0.25,
0.75
],
[
0.23213909... | {
"a": 7.242588043212891,
"b": 11.082460403442383,
"c": 11.731490135192871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 43 | ReCl4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724395 | [
"Cl",
"Mo",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 40 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 9.96161937713623,
"b": 9.96161937713623,
"c": 9.96161937713623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | In3MoCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724423 | [
"Cl",
"Co",
"Ni"
] | [
27,
27,
27,
27,
28,
28,
28,
28,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.2519359290599823
],
[
0,
0... | {
"a": 9.253662109375,
"b": 9.253662109375,
"c": 9.253662109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CoNiCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724441 | [
"Cl",
"Co",
"Nb"
] | [
41,
41,
41,
41,
27,
27,
27,
27,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.25156542658805847
],
[
0,
... | {
"a": 9.608323097229004,
"b": 9.608323097229004,
"c": 9.608323097229004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NbCoCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724459 | [
"Na",
"Cl",
"Os"
] | [
11,
11,
11,
11,
76,
76,
76,
76,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2275785654783249
],
[
0,
0... | {
"a": 10.141860008239746,
"b": 10.141860008239746,
"c": 10.141860008239746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaOsCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724478 | [
"Cl",
"Ca",
"Re"
] | [
20,
20,
20,
20,
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.26734980940818787
],
[
0,
... | {
"a": 10.122841835021973,
"b": 10.122841835021973,
"c": 10.122841835021973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaReCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724493 | [
"F",
"Cr",
"Cd"
] | [
24,
24,
24,
24,
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.2715178430080414
],
[
0,
0... | {
"a": 7.94596004486084,
"b": 7.94596004486084,
"c": 7.94596004486084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrCdF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724517 | [
"F",
"Mn",
"Pt"
] | [
25,
25,
25,
25,
78,
78,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.24740846455097198
],
[
0,
... | {
"a": 7.825076103210449,
"b": 7.825076103210449,
"c": 7.825076103210449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnPtF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724554 | [
"Cl",
"Cr",
"Pt"
] | [
24,
24,
24,
24,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.24244986474514008
],
[
0,
... | {
"a": 9.489892959594727,
"b": 9.489892959594727,
"c": 9.489892959594727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CrPtCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1724714 | [
"O",
"Sr",
"W"
] | [
38,
38,
74,
74,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.16221193969249725,
0.5,
0
],
[
0.6622119545936584,
0,
0
],
[
0.6121945381164551,
0.5,
0.5
],
[
0.11219452321529388,
0,
0.5
],
[
0.921408474445343,
0.16387909650802612,
0.5
],
[
0.921408474445343,
0.8361209034919739,
0.5
... | {
"a": 6.284709930419922,
"b": 8.313347816467285,
"c": 3.3770809173583984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SrWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724859 | [
"O",
"Mn",
"Mo",
"Sm"
] | [
62,
62,
62,
62,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.16207298636436462,
0.6768335700035095,
... | {
"a": 5.549511909484863,
"b": 5.549511909484863,
"c": 8.05919361114502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Sm2MnMoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724867 | [
"O",
"Pd",
"Sb",
"Sm"
] | [
62,
62,
62,
62,
51,
51,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6304481029510498,
0.18253573775291443,
... | {
"a": 5.79395055770874,
"b": 5.79395055770874,
"c": 8.031503677368164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | Sm2SbPdO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724873 | [
"O",
"Zr",
"Sb",
"Sm"
] | [
62,
62,
62,
62,
40,
40,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0.5,
0.07628042995929718
],
[
0.5,
0,
0.07628042995929718
],
[
0.5,
0,
0.576280415058136
],
[
0,
0.5,
0.576280415058136
],
[
0.5,
0.5,
0.27475500106811523
],
[
0,
0,
0.7747550010681152
],
[
0,
0,
0.32194... | {
"a": 5.364327907562256,
"b": 5.364327907562256,
"c": 10.476344108581543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | Sm2ZrSbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724879 | [
"O",
"Y",
"Mo"
] | [
39,
39,
39,
39,
39,
39,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.9166666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.4166666567325592
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5833333134651184
],
[
0.6666... | {
"a": 5.802435874938965,
"b": 5.802435874938965,
"c": 12.131348609924316,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | YMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724888 | [
"O",
"Fe",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.66666668... | {
"a": 5.39727258682251,
"b": 5.39727258682251,
"c": 14.12998104095459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | HfFeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724896 | [
"O",
"Dy",
"Ir"
] | [
66,
66,
66,
66,
66,
66,
77,
77,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.9166666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.4166666567325592
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.5833333134651184
],
[
0.6666... | {
"a": 5.779125213623047,
"b": 5.779125213623047,
"c": 11.952211380004883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | DyIrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724912 | [
"O",
"Pd",
"Tm"
] | [
69,
69,
69,
69,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.5,
0.9738022685050964,
0.75
],
[
0,
0.5261977314949036,
0.75
],
[
0,
0.47380226850509644,
0.25
],
[
0.5,
0.02619772031903267,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
... | {
"a": 5.2564239501953125,
"b": 5.276037693023682,
"c": 8.625089645385742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | TmPdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724923 | [
"O",
"Ni",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.0833333358168602
],
[
0.6666666865348816,
0.3333333432674408,
0.5833333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.4166666567325592
],
[
0.3333333432674408,
0.666666686534... | {
"a": 4.9760918617248535,
"b": 4.9760918617248535,
"c": 13.451828956604004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | CuNiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724936 | [
"O",
"Br",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.13217848539352417
],
[
0.6666666865348816,
0.3333333432674408,
0.2988451421260834
],
[
0,
0,
0.46551182866096497
],
[
0.3333333432674408,
0.6666666865348816,
0.6321784853935242
],
[
0.6666666865348816,
... | {
"a": 5.502868175506592,
"b": 5.502868175506592,
"c": 16.398372650146484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 161 | AgBrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1724948 | [
"O",
"Ba",
"Pr"
] | [
56,
56,
59,
59,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.676249086856842,
0.17624908685684204,
0.5
],
[
0.32375091314315796,
0.823750913143158,
0.5
],
[
0.17624908685684204,
0.32375091314315796,
0.... | {
"a": 6.275040149688721,
"b": 6.275040149688721,
"c": 4.622992992401123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | BaPrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724956 | [
"O",
"Zr",
"Ba"
] | [
56,
56,
40,
40,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.2653976380825043,
0.23460237681865692,
0.5
],
[
0.7346023917198181,
0.7653976082801819,
0.5
],
[
0.23460237681865692,
0.7346023917198181,
0.... | {
"a": 5.95471715927124,
"b": 5.95471715927124,
"c": 4.226283073425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | BaZrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724964 | [
"O",
"Mn",
"Sm"
] | [
62,
62,
25,
25,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6855252385139465,
0.18552520871162415,
0.5
],
[
0.31447479128837585,
0.8144747614860535,
0.5
],
[
0.18552520871162415,
0.31447479128837585,
... | {
"a": 5.416845798492432,
"b": 5.416845798492432,
"c": 3.934312105178833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | SmMnO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724977 | [
"O",
"Zr",
"Sm"
] | [
62,
62,
40,
40,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6617721319198608,
0.16177213191986084,
0.5
],
[
0.33822786808013916,
0.8382278680801392,
0.5
],
[
0.16177213191986084,
0.33822786808013916,
... | {
"a": 5.619822978973389,
"b": 5.619822978973389,
"c": 4.234953880310059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 127 | SmZrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1724986 | [
"N",
"S",
"Cl",
"Nb"
] | [
41,
41,
16,
16,
16,
16,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.3884052634239197,
0,
0.3585513234138489
],
[
0.6115947365760803,
0,
0.6414486765861511
],
[
0.8884052634239197,
0.5,
0.3585513234138489
],
[
0.11159472912549973,
0.5,
0.6414486765861511
],... | {
"a": 11.36578369140625,
"b": 7.427206039428711,
"c": 6.454451560974121,
"alpha": 90,
"beta": 94.97799682617188,
"gamma": 90
} | 12 | NbS2NCl6 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1725007 | [
"O",
"Br",
"Ba",
"Er"
] | [
56,
56,
56,
56,
68,
68,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7504273056983948,
0,
0.25016099214553833
],
[
0.24957269430160522,
0,
0.7498390078544617
],
[
0.2504273056983948,
0.5,
0.25016099214553833
],
[
0.7495726943016052,
0.5,
0.7498390078544617
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 10.2571382522583,
"b": 5.919338226318359,
"c": 5.93884801864624,
"alpha": 90,
"beta": 125.34935760498047,
"gamma": 90
} | 12 | Ba2ErBrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1725017 | [
"O",
"As",
"Ba",
"Tl"
] | [
56,
56,
56,
56,
81,
81,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.2506832778453827,
0.5,
0.7517385482788086
],
[
0.24931670725345612,
0,
0.2482614517211914
],
[
0.7506833076477051,
0,
0.7517385482788086
],
[
0.7493166923522949,
0.5,
0.2482614517211914
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
... | {
"a": 10.086609840393066,
"b": 5.831967830657959,
"c": 5.890722274780273,
"alpha": 90,
"beta": 125.51312255859375,
"gamma": 90
} | 12 | Ba2TlAsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725025 | [
"O",
"Nb",
"Dy",
"Pb"
] | [
66,
66,
41,
41,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.7528159022331238,
0,
0.2749561369419098
],
[
0.7471840977668762,
0.5,
0.7250438332557678
],
[
0.2528159022331238,
0.5,
0.2749561369419098
... | {
"a": 10.077537536621094,
"b": 5.883339881896973,
"c": 5.966300010681152,
"alpha": 90,
"beta": 125.11158752441406,
"gamma": 90
} | 12 | DyNb(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725027 | [
"O",
"Nb",
"Eu",
"Pb"
] | [
63,
63,
41,
41,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25107190012931824,
0.5,
0.2827482223510742
],
[
0.7489281296730042,
0.5,
0.7172517776489258
],
[
0.7510718703269958,
0,
0.2827482223510742
... | {
"a": 10.135578155517578,
"b": 5.93824577331543,
"c": 5.946601390838623,
"alpha": 90,
"beta": 124.51313018798828,
"gamma": 90
} | 12 | EuNb(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725031 | [
"O",
"As",
"Nd",
"Pb"
] | [
60,
60,
33,
33,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25799375772476196,
0.5,
0.7777726650238037
],
[
0.24200625717639923,
0,
0.2222273349761963
],
[
0.757993757724762,
0,
0.7777726650238037
]... | {
"a": 9.886582374572754,
"b": 5.759349822998047,
"c": 5.953028202056885,
"alpha": 90,
"beta": 124.32048034667969,
"gamma": 90
} | 12 | NdAs(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725038 | [
"O",
"V",
"Nd",
"Pb"
] | [
60,
60,
23,
23,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.7565662860870361,
0,
0.28553006052970886
],
[
0.7434337139129639,
0.5,
0.7144699692726135
],
[
0.25656628608703613,
0.5,
0.28553006052970886... | {
"a": 9.849045753479004,
"b": 5.799600124359131,
"c": 5.987704753875732,
"alpha": 90,
"beta": 124.34191131591797,
"gamma": 90
} | 12 | NdV(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725042 | [
"O",
"Sr",
"Nb",
"Gd"
] | [
38,
38,
38,
38,
64,
64,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7519498467445374,
0,
0.2677694261074066
],
[
0.7480501532554626,
0.5,
0.732230544090271
],
[
0.25194984674453735,
0.5,
0.2677694261074066
],
[
0.24805013835430145,
0,
0.732230544090271
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
... | {
"a": 10.100234031677246,
"b": 5.889512062072754,
"c": 5.91649055480957,
"alpha": 90,
"beta": 124.95621490478516,
"gamma": 90
} | 12 | Sr2GdNbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725050 | [
"O",
"Sr",
"Nd",
"Ta"
] | [
38,
38,
38,
38,
60,
60,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.2528035342693329,
0.5,
0.2717096507549286
],
[
0.7471964955329895,
0.5,
0.728290319442749
],
[
0.7528035044670105,
0,
0.2717096507549286
],
[
0.24719646573066711,
0,
0.728290319442749
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
... | {
"a": 10.162693977355957,
"b": 5.939732074737549,
"c": 5.971218585968018,
"alpha": 90,
"beta": 124.63092803955078,
"gamma": 90
} | 12 | Sr2NdTaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725058 | [
"O",
"Y",
"Nb",
"Pb"
] | [
39,
39,
41,
41,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.7528045773506165,
0,
0.27406638860702515
],
[
0.7471954226493835,
0.5,
0.7259336113929749
],
[
0.25280454754829407,
0.5,
0.27406638860702515... | {
"a": 10.0873441696167,
"b": 5.884699821472168,
"c": 5.96799898147583,
"alpha": 90,
"beta": 125.1302719116211,
"gamma": 90
} | 12 | YNb(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725064 | [
"N",
"S",
"Cl",
"Bi"
] | [
83,
83,
16,
16,
16,
16,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.387992262840271,
0,
0.3526362478733063
],
[
0.612007737159729,
0,
0.6473637223243713
],
[
0.887992262840271,
0.5,
0.3526362478733063
],
[
0.1120077520608902,
0.5,
0.6473637223243713
],
[... | {
"a": 11.407278060913086,
"b": 7.521125793457031,
"c": 6.575082302093506,
"alpha": 90,
"beta": 97.66043853759766,
"gamma": 90
} | 12 | BiS2NCl6 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1725072 | [
"N",
"S",
"Cl",
"Ta"
] | [
73,
73,
16,
16,
16,
16,
7,
7,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.38631248474121094,
0,
0.35495567321777344
],
[
0.6136875152587891,
0,
0.6450443267822266
],
[
0.8863124847412109,
0.5,
0.35495567321777344
],
[
0.11368753015995026,
0.5,
0.6450443267822266
... | {
"a": 11.426992416381836,
"b": 7.430905818939209,
"c": 6.606936931610107,
"alpha": 90,
"beta": 98.49703216552734,
"gamma": 90
} | 12 | TaS2NCl6 | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1725084 | [
"O",
"As",
"Sr",
"La"
] | [
38,
38,
38,
38,
57,
57,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.2547663152217865,
0.5,
0.765995979309082
],
[
0.2452336847782135,
0,
0.23400405049324036
],
[
0.7547663450241089,
0,
0.765995979309082
],
[
0.7452336549758911,
0.5,
0.23400405049324036
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
... | {
"a": 9.994220733642578,
"b": 5.794972896575928,
"c": 5.879646301269531,
"alpha": 90,
"beta": 124.6433334350586,
"gamma": 90
} | 12 | Sr2LaAsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725090 | [
"O",
"Eu",
"Ir",
"Pb"
] | [
63,
63,
77,
77,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.7517379522323608,
0,
0.2780986428260803
],
[
0.7482620477676392,
0.5,
0.7219013571739197
],
[
0.25173795223236084,
0.5,
0.2780986428260803
... | {
"a": 10.015937805175781,
"b": 5.8031158447265625,
"c": 5.966585159301758,
"alpha": 90,
"beta": 125.02216339111328,
"gamma": 90
} | 12 | EuIr(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725096 | [
"O",
"Te",
"Ba",
"Sm"
] | [
56,
56,
56,
56,
62,
62,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.25124096870422363,
0.5,
0.7553602457046509
],
[
0.24875901639461517,
0,
0.2446397840976715
],
[
0.7512409687042236,
0,
0.7553602457046509
],
[
0.7487590312957764,
0.5,
0.2446397840976715
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5... | {
"a": 10.522162437438965,
"b": 6.079482078552246,
"c": 6.133121490478516,
"alpha": 90,
"beta": 125.29671478271484,
"gamma": 90
} | 12 | Ba2SmTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725103 | [
"O",
"Sr",
"Ir"
] | [
38,
38,
38,
38,
38,
38,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.25535082817077637,
0.5,
0.7760370373725891
],
[
0.7446491718292236,
0.5,
0.22396299242973328
],
[
0,
0,
0.5
],
[
0.7553508281707764,
0,
0.7760370373725891
],
[
0.24464918673038483,
0,
0.22396299242973328
],
[
0.5,
0.5,
0... | {
"a": 10.063637733459473,
"b": 5.884751796722412,
"c": 5.989943504333496,
"alpha": 90,
"beta": 123.78134155273438,
"gamma": 90
} | 12 | Sr3IrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725108 | [
"O",
"Sr",
"Re",
"Pb"
] | [
38,
38,
75,
75,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25718608498573303,
0.5,
0.7928478717803955
],
[
0.24281391501426697,
0,
0.20715214312076569
],
[
0.7571861147880554,
0,
0.7928478717803955
... | {
"a": 10.060266494750977,
"b": 5.930875301361084,
"c": 6.121161937713623,
"alpha": 90,
"beta": 124.00884246826172,
"gamma": 90
} | 12 | SrRe(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725113 | [
"O",
"Ru",
"Pr",
"Pb"
] | [
59,
59,
44,
44,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.7548303604125977,
0,
0.28240635991096497
],
[
0.7451696395874023,
0.5,
0.7175936698913574
],
[
0.25483036041259766,
0.5,
0.28240635991096497... | {
"a": 10.002331733703613,
"b": 5.887460231781006,
"c": 6.007072448730469,
"alpha": 90,
"beta": 124.19451904296875,
"gamma": 90
} | 12 | PrRu(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725119 | [
"O",
"Sr",
"Pr",
"Os"
] | [
38,
38,
38,
38,
59,
59,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.2542142868041992,
0.5,
0.2719995975494385
],
[
0.7457857131958008,
0.5,
0.7280004024505615
],
[
0.7542142868041992,
0,
0.2719995975494385
],
[
0.2457856982946396,
0,
0.7280004024505615
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
... | {
"a": 10.119221687316895,
"b": 5.9075140953063965,
"c": 5.972812175750732,
"alpha": 90,
"beta": 124.49464416503906,
"gamma": 90
} | 12 | Sr2PrOsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1725125 | [
"O",
"Te",
"Ba",
"Tm"
] | [
56,
56,
56,
56,
69,
69,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0.5,
0.3265649080276489
],
[
0.5,
0,
0.17343510687351227
],
[
0.5,
0,
0.8265649080276489
],
[
0,
0.5,
0.6734350919723511
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 5.729536056518555,
"b": 6.111908435821533,
"c": 10.871781349182129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Ba2TmTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.