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_1742477 | [
"Na",
"P",
"Mn"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 3 | [
[
0,
0.1894763559103012,
0.309694766998291
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0.19030523300170898
],
[
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0.6894763708114624,
0.19030523300170898
],
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0.8105236291885376,
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0
],
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0
],
... | {
"a": 5.964387893676758,
"b": 6.748130798339844,
"c": 13.068345069885254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Na3MnP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742493 | [
"F",
"Ni",
"Rb"
] | [
37,
28,
9,
9,
9,
9
] | 6 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
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[
0,
0,
0.6977958679199219
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 3.680756092071533,
"b": 3.680756092071533,
"c": 5.984364986419678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RbNiF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742502 | [
"Na",
"Al",
"P",
"In"
] | [
11,
11,
11,
11,
13,
13,
13,
13,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 4 | [
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0.5,
0
],
[
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0.5,
0
],
[
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0,
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],
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[
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0,
0
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[
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0.5
],
[
0.25,
0.5,
0.5
],
[
0.5,
0.242418572306633,
0.1822... | {
"a": 6.323906898498535,
"b": 6.681182861328125,
"c": 13.499451637268066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | NaAl(InP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742513 | [
"Li",
"Al",
"P",
"In"
] | [
3,
3,
3,
3,
13,
13,
13,
13,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 4 | [
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0,
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0
],
[
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0
],
[
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],
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0
],
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0,
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],
[
0,
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0.5
],
[
0.7478123903274536,
0.5,
0.823... | {
"a": 5.567275524139404,
"b": 5.658960819244385,
"c": 16.59548568725586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | LiAl(InP)2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1742522 | [
"P",
"S",
"Ni"
] | [
28,
28,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.19527806341648102,
0.23357371985912323,
0.39250850677490234
],
[
0.8047219514846802,
0.7664262652397156,
0.39250850677490234
],
[
0.19527806341648102,
... | {
"a": 5.848838806152344,
"b": 5.8660712242126465,
"c": 9.387133598327637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 16 | NiPS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1742528 | [
"O",
"V",
"Sb",
"Ba"
] | [
56,
56,
56,
23,
23,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 4 | [
[
0,
0,
0
],
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0.6666666865348816,
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0.3333333432674408
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0.3333333432674408,
0.6666666865348816,
0.08920227736234665
],
[
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0.66666668653488... | {
"a": 5.641768455505371,
"b": 5.641768455505371,
"c": 23.935823440551758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | BaV2Sb2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742535 | [
"O",
"Mn",
"Ba",
"Gd"
] | [
56,
56,
64,
64,
64,
64,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.182804673910141
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[
0.5,
0.5,
0.317195326089859
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0.5,
0.5,
0.6828047037124634
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[
0,
0,
0.8171952962875366
],
[
0,
0,
0.39736562967300415
],
[
0.5,
... | {
"a": 3.900860071182251,
"b": 3.900860071182251,
"c": 20.129243850708008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaGd2Mn2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742543 | [
"F",
"K",
"Rb",
"Hg"
] | [
19,
19,
19,
19,
37,
37,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 4 | [
[
0,
0,
0.3206498622894287
],
[
0.5,
0.5,
0.1793501377105713
],
[
0.5,
0.5,
0.8206498622894287
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[
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0,
0.6793501377105713
],
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0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.10567127168178558
],
[
0.5,
... | {
"a": 4.415701866149902,
"b": 4.415701866149902,
"c": 21.504047393798828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K2RbHg2F7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742554 | [
"P",
"Cl",
"Nd"
] | [
60,
60,
60,
15,
17,
17,
17
] | 7 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.737791061401367,
"b": 5.737791061401367,
"c": 5.737791061401367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3PCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742586 | [
"K",
"Pd",
"Sb"
] | [
19,
19,
51,
51,
46,
46
] | 6 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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0.25
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0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 4.48994255065918,
"b": 4.48994255065918,
"c": 10.764402389526367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KSbPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742600 | [
"Zn",
"As",
"In"
] | [
30,
30,
49,
49,
33,
33
] | 6 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0,
0,
0
],
[
0,
0,
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25... | {
"a": 4.245115756988525,
"b": 4.245115756988525,
"c": 9.375652313232422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZnInAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742621 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0.0014932400081306696
],
[
0,
0.5,
0.2514932453632355
],
[
0.5,
0.5,
0.5014932155609131
],
[
0.5,
0,
0.7514932155609131
],
[
0,
0,
0.4145093262195587
],
[
0.5,
0,
0.16450932621955872
],
[
0.5,
0.5,
0.... | {
"a": 3.6153039932250977,
"b": 3.6153039932250977,
"c": 12.654350280761719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 109 | ZrAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742647 | [
"Li",
"Ti",
"Te"
] | [
3,
3,
3,
3,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
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0.5,
0,
0.75
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[
0.5,
0.5,
0
],
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0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.7345271706581116,
0.25,
0.125
],
... | {
"a": 6.3797101974487305,
"b": 6.3797101974487305,
"c": 12.450601577758789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | LiTiTe2 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1742659 | [
"P",
"Ni",
"Sn"
] | [
28,
28,
28,
28,
50,
50,
50,
50,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
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[
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0.5,
0.5
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[
0,
0.5,
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],
[
0.18852916359901428,
0.25,
0.125
],
... | {
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"b": 5.498211860656738,
"c": 10.870182037353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NiSnP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742673 | [
"P",
"Ni",
"Ge"
] | [
28,
28,
28,
28,
32,
32,
32,
32,
15,
15,
15,
15,
15,
15,
15,
15
] | 16 | 3 | [
[
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0.5,
0
],
[
0.5,
0,
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[
0,
0,
0.5
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0
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0.5
],
[
0.5,
0,
0.75
],
[
0.7183763384819031,
0.75,
0.125
],
... | {
"a": 5.267632961273193,
"b": 5.267632961273193,
"c": 10.456008911132812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NiGeP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742683 | [
"Mn",
"Cu",
"Se"
] | [
25,
25,
25,
25,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0,
0,
0.5
],
[
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[
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0
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0.5
],
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0.5,
0,
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],
[
0.24314917623996735,
0.75,
0.125
],
... | {
"a": 5.632552623748779,
"b": 5.632552623748779,
"c": 11.134697914123535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | MnCuSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742693 | [
"S",
"Cu",
"Dy"
] | [
66,
66,
66,
66,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
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0.5,
0.75
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[
0,
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0
],
[
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0.5,
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[
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0.5
],
[
0.5,
0,
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],
[
0.21113963425159454,
0.25,
0.125
],
... | {
"a": 5.6091742515563965,
"b": 5.6091742515563965,
"c": 11.828446388244629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | DyCuS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1742707 | [
"Ni",
"Ag",
"Te"
] | [
28,
28,
28,
28,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
0,
0.5
],
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0
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],
[
0.5,
0,
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],
[
0.704254150390625,
0.25,
0.125
],
... | {
"a": 6.129726886749268,
"b": 6.129726886749268,
"c": 11.604228019714355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NiAgTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742723 | [
"Cd",
"Sb",
"Tb"
] | [
65,
65,
65,
65,
48,
48,
48,
48,
51,
51,
51,
51,
51,
51,
51,
51
] | 16 | 3 | [
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0,
0,
0
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0
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0,
0.5,
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],
[
0.25,
0.22823618352413177,
0.625
],
... | {
"a": 8.006484031677246,
"b": 8.006484031677246,
"c": 6.997814178466797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | TbCdSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742738 | [
"O",
"Se",
"La",
"Tm"
] | [
57,
57,
57,
57,
69,
69,
69,
69,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
[
0,
0,
0.30702489614486694
],
[
0.5,
0.5,
0.19297510385513306
],
[
0.5,
0.5,
0.8070248961448669
],
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0,
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0.6929751038551331
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0,
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0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
... | {
"a": 4.376798629760742,
"b": 4.376798629760742,
"c": 18.4946231842041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La2Tm2Se2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742754 | [
"O",
"As",
"Sr",
"Yb"
] | [
38,
38,
38,
38,
70,
70,
70,
70,
70,
70,
33,
33,
33,
33,
8,
8,
8,
8
] | 18 | 4 | [
[
0,
0,
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[
0.5,
0.5,
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[
0.5,
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[
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[
0,
0,
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],
[
0.5,
0,
0.75... | {
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"c": 20.086898803710938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2Yb3(AsO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742771 | [
"H",
"O",
"P",
"Pr"
] | [
59,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8
] | 11 | 4 | [
[
0,
0,
0
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[
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"b": 5.822866439819336,
"c": 4.930112838745117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | PrP2(HO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1742783 | [
"P",
"K",
"Ni"
] | [
19,
19,
19,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 3 | [
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0
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"b": 3.6635262966156006,
"c": 32.41975402832031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | KNi4P3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742802 | [
"Mo",
"Sb",
"Te"
] | [
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
42
] | 12 | 3 | [
[
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[
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"a": 4.318586349487305,
"b": 4.318586349487305,
"c": 23.68768310546875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sb4Te7Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742854 | [
"As",
"Cd",
"In"
] | [
48,
48,
49,
49,
33,
33
] | 6 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
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[
0,
0.5,
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[
0.5,
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] | {
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"b": 4.41982889175415,
"c": 7.848540782928467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CdInAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742869 | [
"F",
"V",
"Br"
] | [
23,
23,
35,
35,
9,
9
] | 6 | 3 | [
[
0,
0.5,
0.8297401070594788
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[
0.5,
0,
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[
0,
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0.5,
0,
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[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
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"b": 3.5015199184417725,
"c": 8.000299453735352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | VBrF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742879 | [
"Ni",
"Cu",
"As"
] | [
29,
29,
28,
28,
33,
33
] | 6 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
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[
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[
0,
0.5,
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],
[
0.5,
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] | {
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"b": 3.6097545623779297,
"c": 6.121286869049072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CuNiAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742902 | [
"Ni",
"Sb",
"Ba",
"Yb"
] | [
56,
56,
56,
56,
70,
70,
70,
70,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 4 | [
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[
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],... | {
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"b": 17.82029914855957,
"c": 7.273890972137451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BaYbNiSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742919 | [
"F",
"Ba",
"Tm"
] | [
56,
56,
56,
56,
69,
69,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
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[
0,
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[
0.5,
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0.0152977304533123... | {
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"b": 15.54663372039795,
"c": 6.051322937011719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | BaTmF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742939 | [
"O",
"Ba",
"Hg"
] | [
56,
56,
80,
80,
80,
80,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0,
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0
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[
0.5,
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[
0,
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[
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[
0,
0.5,
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[
0.5,
... | {
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"b": 4.695077896118164,
"c": 12.081151962280273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | BaHg2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742960 | [
"O",
"Ba",
"Pr",
"Hg"
] | [
56,
59,
80,
80,
8,
8,
8,
8,
8
] | 9 | 4 | [
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0
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[
0.5,
0.5,
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0.5,
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[
0.5... | {
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"b": 4.246446132659912,
"c": 8.27316665649414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaPrHg2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742976 | [
"Br",
"Rb",
"Yb"
] | [
37,
37,
70,
70,
35,
35,
35,
35,
35,
35
] | 10 | 3 | [
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],
[
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0.75... | {
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"b": 7.672816276550293,
"c": 7.037269115447998,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RbYbBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742993 | [
"O",
"Cd",
"Ba",
"Gd"
] | [
56,
56,
64,
64,
64,
64,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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0,
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... | {
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"b": 5.849732875823975,
"c": 11.927105903625488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | BaGd2CdO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743012 | [
"O",
"Zn",
"Ba",
"Er"
] | [
56,
56,
68,
68,
68,
68,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
0,
0.5,
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[
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],
[
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]... | {
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"b": 5.734560012817383,
"c": 11.471912384033203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | BaEr2ZnO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743028 | [
"O",
"Zn",
"Y",
"Ba"
] | [
56,
56,
39,
39,
39,
39,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
0,
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[
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... | {
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"b": 5.790900230407715,
"c": 11.571435928344727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | BaY2ZnO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743038 | [
"O",
"Mn",
"Ba",
"Pr"
] | [
56,
56,
59,
59,
59,
59,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
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0.5
... | {
"a": 3.896738052368164,
"b": 5.9902119636535645,
"c": 12.006143569946289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | BaPr2MnO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743051 | [
"N",
"V",
"Ba"
] | [
56,
56,
23,
23,
7,
7,
7,
7
] | 8 | 3 | [
[
0,
0.5,
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[
0.5,
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0,
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[
0.5,... | {
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"c": 7.922023773193359,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | BaVN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743067 | [
"O",
"Mo",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 3 | [
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[
0.5,
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[
0.5,
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[
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[
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... | {
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"b": 4.007264137268066,
"c": 21.753677368164062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3(MoO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743106 | [
"O",
"Cl",
"V",
"Sb"
] | [
23,
23,
23,
23,
51,
51,
51,
51,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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[
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[
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... | {
"a": 5.411409854888916,
"b": 11.309796333312988,
"c": 5.300539016723633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VSbClO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743125 | [
"Ni",
"Zr",
"Sb"
] | [
40,
40,
28,
28,
51,
51,
51,
51
] | 8 | 3 | [
[
0,
0.5,
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[
0.5,
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[
0,
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[
0.5,
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... | {
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"c": 8.924562454223633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | ZrNiSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743131 | [
"Mo",
"Pd",
"Sb"
] | [
51,
51,
51,
51,
42,
42,
46,
46
] | 8 | 3 | [
[
0,
0,
0.5
],
[
0.5,
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],
[
0,
0.5,
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[
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[
0,
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],
[
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]... | {
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"c": 8.669825553894043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Sb2MoPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743147 | [
"S",
"Cl",
"Ti",
"Bi"
] | [
22,
22,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
17,
17
] | 16 | 4 | [
[
0,
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0
],
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0.5,
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[
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[
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0.5,
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... | {
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"c": 8.765300750732422,
"alpha": 90,
"beta": 116.53990936279297,
"gamma": 90
} | 12 | TiBi2S4Cl | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1743160 | [
"O",
"Cl",
"Ag",
"Gd"
] | [
64,
47,
47,
17,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
0,
0
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[
0.5,
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[
0.5,
0.5,
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[
0.5... | {
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"gamma": 90
} | 123 | GdAg2ClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743174 | [
"O",
"Cl",
"Nb",
"Er"
] | [
68,
41,
41,
17,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
0,
0
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[
0.5,
0.5,
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[
0.5,
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0.5... | {
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"alpha": 90,
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"gamma": 90
} | 123 | ErNb2ClO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743189 | [
"O",
"Br",
"Ag",
"Tb"
] | [
65,
47,
47,
35,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
0,
0
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[
0.5,
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[
0.5,
0.5,
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[
0.5,
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[
0.5,... | {
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"c": 8.315713882446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TbAg2BrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743205 | [
"O",
"Br",
"Nb",
"Lu"
] | [
71,
41,
41,
35,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
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0
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[
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[
0.5,
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0.5,
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... | {
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"c": 7.356175899505615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LuNb2BrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743220 | [
"O",
"Y",
"Ag",
"I"
] | [
39,
47,
47,
53,
8,
8,
8,
8
] | 8 | 4 | [
[
0,
0,
0
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[
0.5,
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[
0.5,
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[
0.5,... | {
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"c": 9.135751724243164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | YAg2IO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743234 | [
"H",
"O",
"Br",
"In"
] | [
49,
49,
49,
49,
1,
1,
35,
35,
8,
8
] | 10 | 4 | [
[
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[
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],
[
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0.25,
0.20354... | {
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"c": 9.06357192993164,
"alpha": 90,
"beta": 108.47978210449219,
"gamma": 90
} | 11 | In2HBrO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743240 | [
"H",
"Br",
"Ho"
] | [
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67,
67,
67,
67,
67,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
35,
35,
35,
35
] | 24 | 3 | [
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"b": 3.719867467880249,
"c": 30.697071075439453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | HoH2Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743260 | [
"Br",
"Eu"
] | [
63,
63,
63,
63,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
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],
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],
[
0,
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[
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"c": 5.271381378173828,
"alpha": 90,
"beta": 113.81551361083984,
"gamma": 90
} | 12 | EuBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743267 | [
"Br",
"Ta"
] | [
73,
73,
73,
73,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
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0.5,
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[
0,
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[
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"b": 10.469626426696777,
"c": 6.782423496246338,
"alpha": 90,
"beta": 108.32496643066406,
"gamma": 90
} | 12 | TaBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743279 | [
"Cl",
"Yb",
"Tl"
] | [
70,
81,
81,
17,
17,
17,
17
] | 7 | 3 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
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... | {
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"c": 4.130712985992432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Yb(TlCl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743292 | [
"O",
"Br",
"Ir",
"Tl"
] | [
81,
81,
77,
77,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8
] | 14 | 4 | [
[
0,
0,
0
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[
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[
0,
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[
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... | {
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"b": 3.769848108291626,
"c": 7.734961986541748,
"alpha": 90,
"beta": 108.12935638427734,
"gamma": 90
} | 12 | TlIrBr4O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743307 | [
"Pd",
"Te",
"I"
] | [
52,
46,
46,
46,
53,
53,
53,
53,
53,
53,
53
] | 11 | 3 | [
[
0,
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[
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"c": 5.943146228790283,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | TePd3I7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743313 | [
"O",
"Ni",
"As",
"Ba"
] | [
56,
28,
28,
33,
33,
8
] | 6 | 4 | [
[
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0.5,
0.5
],
[
0,
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0
],
[
0.5,
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[
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[
0,
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],
[
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]
] | {
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"c": 5.650002956390381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaNi2As2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743336 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
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[
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0.66643... | {
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"c": 20.96576690673828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | TmS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1743348 | [
"O",
"K",
"Se",
"Sn"
] | [
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19,
19,
19,
19,
19,
50,
50,
50,
34,
34,
34,
34,
34,
34,
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8,
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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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... | {
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"c": 19.156644821166992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | K2Sn(SeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743359 | [
"C",
"Yb",
"Hg"
] | [
70,
70,
80,
80,
6,
6,
6,
6
] | 8 | 3 | [
[
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[
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[
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],
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],
... | {
"a": 4.468498229980469,
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"c": 3.52797794342041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | YbHgC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743370 | [
"O",
"As",
"Sn",
"Ba"
] | [
56,
56,
56,
56,
50,
50,
50,
50,
33,
33,
33,
33,
8,
8
] | 14 | 4 | [
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],
[
0.30281925201416016,
0,
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... | {
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"alpha": 90,
"beta": 120.59086608886719,
"gamma": 90
} | 12 | Ba2Sn2As2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743382 | [
"C",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
6,
6,
6,
6,
6,
6
] | 14 | 2 | [
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... | {
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"alpha": 90,
"beta": 101.51890563964844,
"gamma": 90
} | 12 | Er4C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743391 | [
"C",
"Ni",
"Gd"
] | [
64,
64,
64,
64,
28,
28,
28,
28,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
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[
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0.5,
0.67588746547698... | {
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"alpha": 90,
"beta": 113.05249786376953,
"gamma": 90
} | 12 | Gd2Ni2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743405 | [
"C",
"Sc",
"Cr"
] | [
21,
21,
21,
21,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
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],
[
0.34907665848731995,
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... | {
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"c": 5.292153835296631,
"alpha": 90,
"beta": 108.49151611328125,
"gamma": 90
} | 12 | Sc2Cr2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743423 | [
"Li",
"Be",
"O",
"K"
] | [
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19,
19,
19,
3,
3,
3,
3,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
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[
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],
... | {
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"b": 3.0234739780426025,
"c": 7.7255859375,
"alpha": 90,
"beta": 118.5676498413086,
"gamma": 90
} | 12 | KLiBeO2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1743434 | [
"H",
"Na",
"Ca",
"Ni"
] | [
11,
11,
11,
11,
20,
20,
20,
20,
28,
28,
28,
28,
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 | 4 | [
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[
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0.75,
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[
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0.25,
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[
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[
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[
0.25,
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[
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... | {
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"c": 6.85911750793457,
"alpha": 90,
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"gamma": 90
} | 216 | NaCaNiH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743456 | [
"O",
"Fe",
"Re"
] | [
26,
26,
26,
26,
26,
26,
75,
75,
75,
75,
75,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
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[
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[
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... | {
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"c": 15.868891716003418,
"alpha": 90,
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"gamma": 120
} | 148 | FeReO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743472 | [
"P",
"Ti",
"Eu"
] | [
63,
22,
22,
15,
15
] | 5 | 3 | [
[
0,
0,
0
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[
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[
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0.333333343267440... | {
"a": 4.029798984527588,
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"c": 7.288397789001465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Eu(TiP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743490 | [
"Zn",
"As",
"Pd"
] | [
30,
30,
33,
33,
46
] | 5 | 3 | [
[
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[
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[
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[
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"a": 4.059500217437744,
"b": 4.059500217437744,
"c": 6.377900123596191,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Zn2As2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743506 | [
"Be",
"Sb",
"Eu"
] | [
63,
4,
4,
51,
51
] | 5 | 3 | [
[
0,
0,
0
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[
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[
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[
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[
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0.333333343267440... | {
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"c": 7.4267191886901855,
"alpha": 90,
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"gamma": 120
} | 164 | Eu(BeSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743523 | [
"Be",
"Sr",
"Sb"
] | [
38,
4,
4,
51,
51
] | 5 | 3 | [
[
0,
0,
0
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[
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[
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[
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0.33333334326744... | {
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"c": 7.607873916625977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sr(BeSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743541 | [
"Ni",
"Sb",
"Ba"
] | [
56,
28,
28,
51,
51
] | 5 | 3 | [
[
0,
0,
0
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[
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[
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[
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0.3333333432674408... | {
"a": 4.312888145446777,
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"c": 7.817333221435547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ba(NiSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743558 | [
"O",
"Na",
"In",
"Sb"
] | [
11,
11,
11,
11,
49,
49,
49,
49,
51,
51,
51,
51,
8,
8
] | 14 | 4 | [
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[
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[
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[
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],
[
0,
0.5,
0.5
]... | {
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"c": 15.052335739135742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na2In2Sb2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743573 | [
"N",
"O",
"Ge",
"Cs"
] | [
55,
55,
55,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7,
7,
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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[
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[
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0.46794... | {
"a": 7.607171535491943,
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"c": 9.283653259277344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | CsGe(NO2)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743590 | [
"Zr",
"Te",
"Hg",
"Tl"
] | [
40,
40,
81,
81,
81,
81,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
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[
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[
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[
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0.26... | {
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"b": 8.701292991638184,
"c": 7.045670032501221,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | ZrTl2HgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743607 | [
"K",
"Se",
"Ta",
"Hg"
] | [
19,
19,
19,
19,
73,
73,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | [
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[
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[
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[
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0.16636663675308228,
0.29... | {
"a": 8.17186164855957,
"b": 8.17186164855957,
"c": 7.463595867156982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | K2TaHgSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743629 | [
"Zn",
"Ag",
"I"
] | [
30,
47,
47,
53,
53,
53,
53
] | 7 | 3 | [
[
0,
0,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
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[
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0.7553821802139282,
0.2261... | {
"a": 6.541593074798584,
"b": 6.541593074798584,
"c": 6.200634002685547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 111 | Zn(AgI2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743642 | [
"Na",
"S",
"Cd",
"Tb"
] | [
11,
11,
11,
11,
65,
65,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
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[
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0.5,
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[
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... | {
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"b": 6.8290486335754395,
"c": 9.141012191772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Na2TbCdS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1743658 | [
"O",
"S",
"Sc",
"Ce"
] | [
58,
58,
58,
58,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | 20 | 4 | [
[
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[
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0.20859655737876892
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0.7914034724235535
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],
[
0,
0,
0
],
[
0,
0.5,
0.5
... | {
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"b": 3.809674024581909,
"c": 8.324051856994629,
"alpha": 90,
"beta": 90.7584457397461,
"gamma": 90
} | 12 | CeScS2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1743674 | [
"Sb",
"Ba",
"Yb"
] | [
56,
56,
70,
70,
70,
70,
51,
51,
51,
51
] | 10 | 3 | [
[
0,
0.5,
0.7128530740737915
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[
0.5,
0,
0.2871468961238861
],
[
0,
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0
],
[
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],
[
0,
0.5,
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[
0.5,
0,
0.6132768392562866
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
... | {
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"b": 5.9296488761901855,
"c": 10.364416122436523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Ba(YbSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743688 | [
"V",
"Sb",
"Eu"
] | [
63,
63,
23,
23,
23,
23,
51,
51,
51,
51
] | 10 | 3 | [
[
0,
0.5,
0.2628488540649414
],
[
0.5,
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[
0,
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0
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[
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[
0,
0,
0.5
],
[
0.5,
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]... | {
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"b": 4.805548667907715,
"c": 10.772236824035645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | Eu(VSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743708 | [
"P",
"Ni",
"Cu"
] | [
29,
29,
29,
29,
28,
28,
28,
28,
15,
15,
15,
15
] | 12 | 3 | [
[
0.25,
0.13708904385566711,
0.4119683802127838
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[
0.75,
0.8629109859466553,
0.5880316495895386
],
[
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[
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0.08803161978721619
],
[
0.25,
0.0011700500035658479,
0.86668... | {
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"b": 5.762771129608154,
"c": 7.426325798034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CuNiP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743721 | [
"Na",
"Ti",
"Sb"
] | [
11,
11,
11,
11,
22,
22,
22,
22,
51,
51,
51,
51
] | 12 | 3 | [
[
0.25,
0.026670999825000763,
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[
0.75,
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[
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[
0.25,
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0.3424850106239319
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[
0.25,
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0.55272... | {
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"b": 8.048282623291016,
"c": 8.453802108764648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NaTiSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743744 | [
"S",
"I",
"Tl"
] | [
81,
81,
16,
16,
53,
53
] | 6 | 3 | [
[
0,
0,
0.8855395317077637
],
[
0.5,
0.5,
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[
0,
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0.5,
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[
0,
0.5,
0.34510454535484314
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[
0.5,
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0.6548954844474792
]
] | {
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"b": 5.5573577880859375,
"c": 9.656784057617188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TlSI | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1743757 | [
"S",
"I",
"Tb"
] | [
65,
65,
16,
16,
53,
53
] | 6 | 3 | [
[
0,
0,
0.3802740275859833
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[
0.5,
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[
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[
0,
0.5,
0.8514505624771118
],
[
0.5,
0,
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]
] | {
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"b": 5.374409198760986,
"c": 9.582925796508789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | TbSI | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1743770 | [
"N",
"V",
"I"
] | [
23,
23,
53,
53,
7,
7
] | 6 | 3 | [
[
0,
0.5,
0.9448707103729248
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[
0.5,
0,
0.05512930080294609
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[
0,
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[
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[
0,
0,
0.944010853767395
],
[
0.5,
0.5,
0.05598913133144379
]
] | {
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"b": 3.9256510734558105,
"c": 8.990129470825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | VIN | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743804 | [
"O",
"Cl",
"Pb"
] | [
82,
82,
17,
17,
17,
17,
8,
8
] | 8 | 3 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.34818628430366516
],
[
0.5,
0.5,
0.15181371569633484
],
[
0.5,
0.5,
0.8481862545013428
],
[
0,
0,
0.6518137454986572
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
"a": 3.864975929260254,
"b": 4.0713582038879395,
"c": 12.135048866271973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | PbCl2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743823 | [
"H",
"O",
"Se",
"In"
] | [
49,
49,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
0.645271360874176,
0.34192290902137756,
0.7868119478225708
],
[
0.354728639125824,
0.6580771207809448,
0.2131880521774292
],
[
0.7366683483123779,
0.8891164064407349,
0.9534261226654053
],
[
0.26333165168762207,
0.11088359355926514,
0.04657388851046562
... | {
"a": 5.108601093292236,
"b": 5.8879008293151855,
"c": 6.3094048500061035,
"alpha": 111.08644104003906,
"beta": 106.57992553710938,
"gamma": 89.96581268310547
} | 2 | InHSeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743836 | [
"S",
"Ba",
"Pr"
] | [
56,
56,
56,
56,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
0,
0,
0.3668067753314972
],
[
0.5,
0.5,
0.1331932246685028
],
[
0.5,
0.5,
0.8668068051338196
],
[
0,
0,
0.6331931948661804
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.17739658057689667
],
[
0.5,
... | {
"a": 5.4420318603515625,
"b": 5.4420318603515625,
"c": 15.916935920715332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2PrS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1743853 | [
"F",
"Ni",
"In"
] | [
49,
49,
49,
49,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 3 | [
[
0,
0,
0.346553772687912
],
[
0.5,
0.5,
0.1534462422132492
],
[
0.5,
0.5,
0.8465537428855896
],
[
0,
0,
0.6534462571144104
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.15236909687519073
],
[
0.5,
... | {
"a": 3.978883981704712,
"b": 3.978883981704712,
"c": 13.101344108581543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | In2NiF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1743879 | [
"O",
"Mn",
"Nb"
] | [
25,
25,
25,
25,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.3000078499317169,
0.5,
0.17741087079048157
],
[
0.19999216496944427,
0,
0.8225891590118408
],
[
0.8000078201293945,
0,
0.17741087079048157
],
[
0.6999921798706055,
0.5,
0.8225891590118408
],
[
0.39862555265426636,
0.5,
0.771091639995575... | {
"a": 12.986224174499512,
"b": 3.839538097381592,
"c": 6.590029716491699,
"alpha": 90,
"beta": 109.43125915527344,
"gamma": 90
} | 12 | MnNbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743889 | [
"N",
"Fe",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 3 | [
[
0.9526828527450562,
0,
0.7091093063354492
],
[
0.04731716960668564,
0,
0.29089072346687317
],
[
0.3189874291419983,
0,
0.8925234079360962
],
[
0.6810125708580017,
0,
0.1074766218662262
],
[
0.45268282294273376,
0.5,
0.7091093063354492
]... | {
"a": 10.889098167419434,
"b": 5.140428066253662,
"c": 6.706754684448242,
"alpha": 90,
"beta": 121.68351745605469,
"gamma": 90
} | 12 | Nd2FeN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743897 | [
"N",
"Se",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
34,
34,
34,
34,
34,
34,
7,
7,
7,
7
] | 18 | 3 | [
[
0.8779528737068176,
0,
0.6480330228805542
],
[
0.12204711884260178,
0,
0.3519669771194458
],
[
0.28931668400764465,
0,
0.8672807812690735
],
[
0.7106833457946777,
0,
0.1327192187309265
],
[
0.3779528737068176,
0.5,
0.6480330228805542
],... | {
"a": 13.655774116516113,
"b": 4.04027795791626,
"c": 10.26338005065918,
"alpha": 90,
"beta": 131.029296875,
"gamma": 90
} | 12 | Tl4Se3N2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743931 | [
"O",
"Al",
"Br"
] | [
13,
13,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.7030548453330994,
0
],
[
0.5,
0.296945184469223,
0
],
[
0.6860916018486023,
0,
0.5
],
[
0.3139083981513977,
0,
0.5
],... | {
"a": 6.267971992492676,
"b": 6.532331943511963,
"c": 2.9719109535217285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | AlBrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1743955 | [
"O",
"Nb",
"Hg"
] | [
41,
41,
80,
8,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0,
0.36874693632125854,
0.726409375667572
],
[
0,
0.6312530636787415,
0.27359065413475037
],
[
0.6312530636787415,
... | {
"a": 5.315000057220459,
"b": 5.315000057220459,
"c": 4.800655841827393,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Nb2HgO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1743973 | [
"Be",
"P",
"Rb"
] | [
37,
4,
4,
4,
4,
15,
15,
15
] | 8 | 3 | [
[
0,
0,
0.5
],
[
0,
0.5,
0.14270877838134766
],
[
0,
0.5,
0.8572912216186523
],
[
0.5,
0,
0.14270877838134766
],
[
0.5,
0,
0.8572912216186523
],
[
0.5,
0.5,
0.26076409220695496
],
[
0.5,
0.5,
0.73923593759536... | {
"a": 3.650202512741089,
"b": 3.650202512741089,
"c": 9.809977531433105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | RbBe4P3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1743991 | [
"P",
"S",
"Rb",
"Ta"
] | [
37,
37,
73,
73,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 4 | [
[
0.5,
0.6166492104530334,
0.5
],
[
0,
0.11664921790361404,
0.5
],
[
0.5,
0.9971123337745667,
0
],
[
0,
0.49711233377456665,
0
],
[
0.8108881115913391,
0.853638231754303,
0.9242097735404968
],
[
0.1891118884086609,
0.85363823175... | {
"a": 8.912659645080566,
"b": 9.815230369567871,
"c": 6.554113864898682,
"alpha": 90,
"beta": 99.5762939453125,
"gamma": 90
} | 5 | RbTaP2S7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744005 | [
"Li",
"O",
"Sc",
"Nb"
] | [
3,
3,
21,
21,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0.5,
0.7577603459358215,
0.5
],
[
0,
0.25776034593582153,
0.5
],
[
0.5,
0.12698957324028015,
0.5
],
[
0,
0.6269895434379578,
0.5
],
[
0.7528534531593323,
0.9689083695411682,
0.09870032221078873
],
[
0.24714656174182892,
0.9689... | {
"a": 6.750577449798584,
"b": 8.438397407531738,
"c": 5.313562870025635,
"alpha": 90,
"beta": 103.02062225341797,
"gamma": 90
} | 5 | LiScNb2O7 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1744019 | [
"P",
"S",
"Mo",
"Cs"
] | [
55,
55,
42,
42,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 4 | [
[
0.5,
0.6017846465110779,
0
],
[
0,
0.10178464651107788,
0
],
[
0.5,
0.014966449700295925,
0.5
],
[
0,
0.5149664282798767,
0.5
],
[
0.8001548051834106,
0.8598796129226685,
0.42364490032196045
],
[
0.19984519481658936,
0.8598796... | {
"a": 8.791476249694824,
"b": 9.848546028137207,
"c": 6.904571533203125,
"alpha": 90,
"beta": 97.52278900146484,
"gamma": 90
} | 5 | CsMoP2S7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744032 | [
"Li",
"F",
"Mn",
"Cs"
] | [
55,
55,
3,
25,
9,
9,
9,
9,
9,
9
] | 10 | 4 | [
[
0.3333333432674408,
0.6666666865348816,
0.272921621799469
],
[
0.6666666865348816,
0.3333333432674408,
0.727078378200531
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.14815101027488708,
0.29630202054977417,
0.7607553005218506
],
[
0.85184901... | {
"a": 5.973392963409424,
"b": 5.973392963409424,
"c": 4.954426288604736,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Cs2LiMnF6 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1744046 | [
"Se",
"Cs",
"Hg"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 3 | [
[
0.5,
0,
0.6689682602882385
],
[
0,
0,
0.8310317397117615
],
[
0.5,
0.5,
0.16896827518939972
],
[
0,
0.5,
0.3310317099094391
],
[
0,
0,
0.16896827518939972
],
[
0.5,
0,
0.3310317099094391
],
[
0,
0.5,
0.6689... | {
"a": 7.216104030609131,
"b": 11.786392211914062,
"c": 15.160273551940918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Cs2Hg3Se4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744067 | [
"O",
"K",
"Tb"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
[
0.3922164738178253,
0,
0.16202899813652039
],
[
0.6077835559844971,
0,
0.8379709720611572
],
[
0.8042360544204712,
0,
0.4353432059288025
],
[
0.19576391577720642,
0,
0.5646567940711975
],
[
0.8922164440155029,
0.5,
0.16202899813652039
]... | {
"a": 8.815766334533691,
"b": 6.58460807800293,
"c": 6.415571689605713,
"alpha": 90,
"beta": 101.70559692382812,
"gamma": 90
} | 12 | K4TbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
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