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_1738508 | [
"O",
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"Co",
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} | 12 | Na3Co2MoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738529 | [
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"alpha": 90,
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"gamma": 90
} | 63 | Li4PdO4 | electrolyte_relevant | true | 16 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1738574 | [
"O",
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"Mo"
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8,
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} | 63 | MgMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738589 | [
"F",
"Mo"
] | [
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42,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
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} | 14 | MoF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1738637 | [
"O",
"V",
"Ho"
] | [
67,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
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[
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0.4054645... | {
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"gamma": 90
} | 13 | HoVO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738875 | [
"Ti",
"Se",
"Rb"
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22,
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22,
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34,
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34,
34
] | 20 | 3 | [
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"alpha": 90,
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} | 72 | Rb2TiSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738884 | [
"As",
"Rb",
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33,
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33,
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33,
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33,
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] | 20 | 3 | [
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"alpha": 90,
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} | 72 | Rb2As2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738900 | [
"Mn",
"As",
"Cs"
] | [
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55,
55,
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25,
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25,
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33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
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0.6506983041763... | {
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"c": 14.396909713745117,
"alpha": 90,
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"gamma": 90
} | 72 | Cs2MnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1738914 | [
"Na",
"S",
"Cu"
] | [
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11,
11,
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11,
29,
29,
29,
29,
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16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
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[
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0.8588896989822... | {
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"beta": 90,
"gamma": 90
} | 72 | Na2CuS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1738956 | [
"O",
"Na",
"Ni"
] | [
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11,
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28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 107 | Na6NiO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738974 | [
"O",
"Er",
"Os"
] | [
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68,
68,
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76,
76,
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76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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0... | {
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"alpha": 90,
"beta": 130.5767059326172,
"gamma": 90
} | 15 | ErOsO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738989 | [
"As",
"Sn",
"Te"
] | [
50,
50,
50,
50,
52,
52,
52,
52,
33,
33,
33,
33
] | 12 | 3 | [
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0.... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | SnTeAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739006 | [
"S",
"Pr"
] | [
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
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... | {
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"alpha": 90,
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} | 42 | PrS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739015 | [
"Mn",
"Se"
] | [
25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
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... | {
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"alpha": 90,
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"gamma": 90
} | 42 | MnSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739031 | [
"Se",
"Rh"
] | [
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
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[
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0.66666... | {
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"alpha": 90,
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"gamma": 120
} | 187 | RhSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739041 | [
"Se",
"Tb"
] | [
65,
65,
65,
65,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
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[
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0.184999... | {
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"alpha": 90,
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"gamma": 120
} | 187 | TbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739071 | [
"Se",
"Zr",
"Nb"
] | [
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40,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
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[
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"alpha": 90,
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"gamma": 120
} | 182 | Zr(NbSe2)3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739098 | [
"O",
"P",
"Cu",
"Sm"
] | [
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62,
62,
62,
29,
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15,
15,
15,
15,
15,
8,
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] | 24 | 4 | [
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"gamma": 120
} | 166 | SmCuPO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1739122 | [
"S",
"Ni",
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] | [
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44,
44,
44,
16,
16,
16,
16,
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[
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"gamma": 120
} | 163 | Ni(RuS2)3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739126 | [
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16,
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] | 20 | 3 | [
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... | {
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"alpha": 90,
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"gamma": 120
} | 163 | Ti3RuS6 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739138 | [
"O",
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] | [
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38,
38,
38,
38,
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50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 34 | 3 | [
[
0,
0,
0.29613208770751953
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[
0.5,
0.5,
0.20386791229248047
],
[
0,
0,
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[
0.5,
0.5,
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[
0.5,
0.5,
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[
0,
0,
0.7038679122924805
],
[
0.5,
0.5,
0.... | {
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"b": 4.068460941314697,
"c": 28.805152893066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr4Sn3O10 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739157 | [
"Mn",
"Se",
"Sb"
] | [
25,
25,
25,
25,
51,
51,
51,
51,
34,
34,
34,
34
] | 12 | 3 | [
[
0.016002630814909935,
0.5160026550292969,
0.9839973449707031
],
[
0.4839973747730255,
0.4839973747730255,
0.4839973747730255
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[
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0.9839973449707031,
0.016002630814909935
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[
0.9839973449707031,
0.016002630814909935,
0.51600265502929... | {
"a": 6.418168067932129,
"b": 6.418168067932129,
"c": 6.418168067932129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | MnSbSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739174 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
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0.8893808126449585,
0.3893808424472809
],
[
0.3893808424472809,
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[
0.8893808126449585,
0.3893808424472809,
0.11061915755271912
... | {
"a": 7.624240398406982,
"b": 7.624240398406982,
"c": 7.624240398406982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SbTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739184 | [
"As",
"Se",
"Os"
] | [
33,
33,
33,
33,
76,
76,
76,
76,
34,
34,
34,
34
] | 12 | 3 | [
[
0.12426289916038513,
0.6242629289627075,
0.8757370710372925
],
[
0.37573710083961487,
0.37573710083961487,
0.37573710083961487
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[
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[
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0.12426289916038513,
0.62426292896270... | {
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"b": 6.025585174560547,
"c": 6.025585174560547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | AsOsSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739213 | [
"S",
"Pd"
] | [
46,
46,
16,
16,
16,
16
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.625121533870697
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[
0.6666666865348816,
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[
0.3333333432674408,
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"b": 3.566030263900757,
"c": 11.105279922485352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PdS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739226 | [
"Se",
"Ir"
] | [
77,
77,
34,
34,
34,
34
] | 6 | 2 | [
[
0.19361720979213715,
0.2834697961807251,
0.491919606924057
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[
0.8063827753067017,
0.7165302038192749,
0.5080803632736206
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[
0.2845098376274109,
0.4943798780441284,
0.7466779947280884
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[
0.7154901623725891,
0.5056201219558716,
0.25332197546958923
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"c": 6.455226898193359,
"alpha": 69.16673278808594,
"beta": 82.70068359375,
"gamma": 83.6468734741211
} | 2 | IrSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739228 | [
"Se",
"Nb"
] | [
41,
41,
34,
34,
34,
34
] | 6 | 2 | [
[
0,
0,
0.5
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[
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0.5,
0.5
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[
0.2617749571800232,
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[
0.2382250428199768,
0.5,
0.7533207535743713... | {
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"c": 6.864538669586182,
"alpha": 90,
"beta": 104.3867416381836,
"gamma": 90
} | 12 | NbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739237 | [
"O",
"Re",
"Pb"
] | [
75,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.9510879516601562,
0.75,
0.8227171897888184
],
[
0.04891204088926315,
0.25,
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[
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],
[
0.7719806432723999,
0.9988720417022705,
... | {
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"c": 6.220515727996826,
"alpha": 90,
"beta": 100.43834686279297,
"gamma": 90
} | 11 | RePbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739245 | [
"O",
"Mo",
"Ba"
] | [
56,
56,
42,
42,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.6572205424308777,
0.25,
0.7830629944801331
],
[
0.3427794277667999,
0.75,
0.21693700551986694
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[
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0.4974158108234405... | {
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"b": 6.082249164581299,
"c": 6.8114519119262695,
"alpha": 90,
"beta": 103.8133773803711,
"gamma": 90
} | 11 | BaMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739256 | [
"O",
"Ni",
"Pd"
] | [
28,
28,
46,
46,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.531254231929779,
0.75,
0.46363988518714905
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[
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[
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[
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[
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0.00011513000... | {
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"c": 5.054455280303955,
"alpha": 90,
"beta": 95.58562469482422,
"gamma": 90
} | 11 | NiPdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739279 | [
"Cl",
"Re"
] | [
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
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[
0,
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],
[
0.5,
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[
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[
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0.49... | {
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"c": 10.638009071350098,
"alpha": 90,
"beta": 116.32026672363281,
"gamma": 90
} | 15 | ReCl4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1739307 | [
"O",
"Se",
"Pt"
] | [
78,
78,
78,
78,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
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0.40176868438720703,
0.7282751202583313
],
[
0.0038570999167859554,
0.09823132306337357,
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[
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0.598231315612793,
0.22827510535717... | {
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"b": 12.759115219116211,
"c": 3.9712369441986084,
"alpha": 90,
"beta": 120.5863265991211,
"gamma": 90
} | 9 | PtSeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739346 | [
"O",
"Nb",
"Lu"
] | [
71,
71,
71,
71,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
0,
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[
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[
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0,
0.313449412584... | {
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"c": 6.5759382247924805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LuNbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739361 | [
"O",
"Mn",
"Pr"
] | [
59,
59,
59,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
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[
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0,
0.328929424285... | {
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"b": 7.337451934814453,
"c": 6.4285078048706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PrMnO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739377 | [
"O",
"Br",
"Dy"
] | [
66,
66,
66,
66,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
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[
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[
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0,
0.799771606922... | {
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"b": 7.160123825073242,
"c": 6.672521591186523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | DyBrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1739399 | [
"O",
"Ca",
"Te"
] | [
20,
20,
20,
20,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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[
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[
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[
0.18930083513259888,
0,
0.320739775896... | {
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"b": 7.331758975982666,
"c": 6.658633708953857,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CaTeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739424 | [
"O",
"S",
"Mn",
"Tb"
] | [
65,
65,
65,
65,
25,
25,
25,
25,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
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[
0.5,
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[
0.5,
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0.... | {
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"b": 3.77455997467041,
"c": 22.79492950439453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb2Mn2S2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1739464 | [
"O",
"Ni",
"Mo"
] | [
28,
28,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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[
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[
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0.176... | {
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"b": 4.667905807495117,
"c": 8.91336441040039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Ni(MoO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739512 | [
"O",
"V",
"Fe"
] | [
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23,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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[
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0.160... | {
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"c": 8.740331649780273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | V(FeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739530 | [
"O",
"Fe",
"Ru"
] | [
26,
26,
26,
26,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
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[
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[
0.19730791449546814,
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0.1... | {
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"b": 4.550022602081299,
"c": 9.055893898010254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 136 | Fe2RuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739551 | [
"O",
"P",
"Ge"
] | [
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32,
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15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 20 | 3 | [
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[
0.3333333... | {
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"beta": 90,
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} | 176 | GeP2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1739561 | [
"O",
"P",
"Nb"
] | [
41,
41,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
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0,
0
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[
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0.5
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[
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[
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[
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[
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0.10829704254865646... | {
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"c": 8.379822731018066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 58 | NbP2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1739584 | [
"O",
"Mn",
"Ta"
] | [
73,
73,
73,
73,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 3 | [
[
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0,
0.8974416851997375
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[
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0.10255830734968185
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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": 5.319120407104492,
"alpha": 90,
"beta": 100.42842102050781,
"gamma": 90
} | 12 | Ta2Mn2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739616 | [
"S",
"Mn",
"Pd"
] | [
25,
25,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | 13 | 3 | [
[
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[
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[
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[
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[
0.5,
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0
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[
0.17374883592128754,
0.3474976718425751,
0.820... | {
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"b": 7.1853461265563965,
"c": 6.81340217590332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mn2Pd3S8 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739658 | [
"Cu",
"Nb",
"Te"
] | [
41,
41,
41,
41,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 28 | 3 | [
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[
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[
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[
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[
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0.5,
0
],
[
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... | {
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"b": 13.649337768554688,
"c": 15.546340942382812,
"alpha": 90,
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"gamma": 90
} | 63 | NbCuTe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739667 | [
"Se",
"Sb",
"I"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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34,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 48 | 3 | [
[
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0.1361778825521469,
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[
0.1361778825521469,
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],
[
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0.1361778825521469,
0.6361778974533081
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"b": 12.143712043762207,
"c": 12.143712043762207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SbSeI | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1739688 | [
"Ni",
"As"
] | [
28,
28,
28,
28,
33,
33,
33,
33
] | 8 | 2 | [
[
0.75,
0.002290809992700815,
0.24448375403881073
],
[
0.25,
0.9977092146873474,
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[
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[
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0.25551626086235046
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[
0.75,
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0.581433... | {
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"b": 5.093069076538086,
"c": 6.276913166046143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NiAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739750 | [
"C",
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
6,
6,
6,
16,
16,
16,
16,
16,
16
] | 15 | 3 | [
[
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[
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[
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[
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0.7046275... | {
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"b": 3.0951180458068848,
"c": 23.455413818359375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Fe2CS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739763 | [
"C",
"S",
"W"
] | [
74,
74,
74,
74,
74,
74,
6,
6,
6,
16,
16,
16,
16,
16,
16
] | 15 | 3 | [
[
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[
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[
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],
[
0.6666666865348816,
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0.70769... | {
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"b": 3.2851996421813965,
"c": 25.86737632751465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | W2CS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739780 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.3333333432674408,
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[
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[
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[
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... | {
"a": 4.085174083709717,
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"c": 22.353498458862305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | PbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739794 | [
"H",
"Dy"
] | [
66,
66,
66,
66,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0.75,
0.2399231344461441,
0.6133289933204651
],
[
0.25,
0.7600768804550171,
0.3866710066795349
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[
0.25,
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[
0.75,
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[
0.75,
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0.316706418... | {
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"b": 5.805878162384033,
"c": 6.601912021636963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | DyH2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739812 | [
"Te",
"Tl",
"Pb"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82
] | 32 | 3 | [
[
0,
0,
0
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[
0.5,
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[
0,
0,
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[
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[
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],
[
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0.307189017534256,
... | {
"a": 8.420638084411621,
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"c": 15.396368026733398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Tl2Te5Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739850 | [
"O",
"Sn",
"Ba"
] | [
56,
56,
56,
50,
50,
50,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
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[
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[
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[
0.33333334... | {
"a": 3.940317153930664,
"b": 3.940317153930664,
"c": 20.58249282836914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | BaSnO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739869 | [
"Co",
"Se",
"Tl"
] | [
81,
81,
81,
27,
27,
27,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
[
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[
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[
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[
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[
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[
0.33333334... | {
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"c": 22.629993438720703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | TlCoSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739882 | [
"Na",
"S",
"Mo"
] | [
11,
11,
11,
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 12 | 3 | [
[
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[
1,
1,
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[
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[
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[
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[
0.33333334... | {
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"c": 21.011369705200195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NaMoS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739899 | [
"Ag",
"Te",
"Yb"
] | [
70,
70,
47,
47,
52,
52,
52,
52
] | 8 | 3 | [
[
0.5,
0,
0.214212104678154
],
[
0,
0.5,
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],
[
0,
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[
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[
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],
[
0.7961254119873047,
0.7038745880126953,
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],
... | {
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"c": 4.6678972244262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | YbAgTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739908 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0.007076730020344257
],
[
0,
0,
0.5070767402648926
],
[
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[
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],
[
0,
0,
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],
[
0,
0... | {
"a": 3.438751220703125,
"b": 3.438751220703125,
"c": 11.79153060913086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | FeS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1739915 | [
"O",
"Mn",
"Sb",
"Pr"
] | [
59,
59,
25,
25,
51,
51,
8,
8
] | 8 | 4 | [
[
0,
0.5,
0.11496131867170334
],
[
0.5,
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],
[
0,
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[
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[
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[
0.5,
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[
0,
0,
0
],
[
0.5,
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0
... | {
"a": 4.253391742706299,
"b": 4.253391742706299,
"c": 9.653768539428711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | PrMnSbO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739931 | [
"O",
"Fe",
"Sb",
"Sm"
] | [
62,
62,
26,
26,
51,
51,
8,
8
] | 8 | 4 | [
[
0,
0.5,
0.11506479233503342
],
[
0.5,
0,
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],
[
0,
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[
0.5,
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[
0,
0.5,
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[
0.5,
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],
[
0,
0,
0
],
[
0.5,
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0
... | {
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"b": 4.076808452606201,
"c": 9.728431701660156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SmFeSbO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1739950 | [
"Mg",
"Cu",
"Ge",
"Te"
] | [
12,
12,
29,
29,
29,
29,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
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[
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[
0,
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[
0.5,
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0
],
[
0,
0,
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],
[
0.23890163004398346,
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... | {
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"b": 6.227943420410156,
"c": 12.05504035949707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | MgCu2GeTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739967 | [
"Fe",
"Cu",
"Te"
] | [
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 3 | [
[
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0,
0.937944233417511
],
[
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0.5,
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[
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],
[
0.6489388346672058,
0,
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],
[
0.45715028047561646,
0.5,
0.8440119624137878... | {
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"c": 6.934294700622559,
"alpha": 90,
"beta": 95.93705749511719,
"gamma": 90
} | 12 | FeCu2Te3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1739983 | [
"F",
"Co",
"Tl"
] | [
81,
27,
9,
9,
9,
9
] | 6 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.30100491642951965
],
[
0,
0,
0.698995053768158
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
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"b": 3.6682701110839844,
"c": 6.081295967102051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TlCoF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1739999 | [
"Li",
"P",
"K",
"Co"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
3,
3,
3,
3,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 4 | [
[
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[
0,
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[
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... | {
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"c": 14.632610321044922,
"alpha": 90,
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"gamma": 90
} | 72 | K2LiCoP2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1740006 | [
"P",
"S",
"Ru"
] | [
15,
15,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 3 | [
[
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0,
0.5
],
[
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0,
0
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[
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0,
0
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[
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[
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[
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"b": 6.257250785827637,
"c": 9.522543907165527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 16 | PRuS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1740012 | [
"B",
"O",
"Co",
"Ba"
] | [
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56,
56,
27,
27,
27,
27,
27,
27,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 4 | [
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"alpha": 90,
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"gamma": 120
} | 155 | BaCo2B2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740025 | [
"F",
"K",
"V",
"Rb"
] | [
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19,
19,
19,
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37,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 4 | [
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... | {
"a": 4.09665584564209,
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"c": 21.135305404663086,
"alpha": 90,
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"gamma": 90
} | 139 | K2RbV2F7 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1740041 | [
"F",
"Pd",
"Nd"
] | [
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60,
60,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
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[
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[
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"c": 14.301470756530762,
"alpha": 90,
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"gamma": 120
} | 148 | NdPdF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1740068 | [
"K",
"As",
"Yb"
] | [
19,
19,
70,
70,
33,
33
] | 6 | 3 | [
[
0,
0,
0
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[
0,
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[
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[
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0.25... | {
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"c": 6.6383280754089355,
"alpha": 90,
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"gamma": 120
} | 194 | KYbAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740085 | [
"As",
"Nb"
] | [
41,
41,
41,
41,
33,
33,
33,
33
] | 8 | 2 | [
[
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[
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... | {
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"c": 13.59028434753418,
"alpha": 90,
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"gamma": 120
} | 194 | NbAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740094 | [
"As",
"Ba",
"Dy"
] | [
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56,
56,
56,
66,
66,
66,
66,
66,
66,
66,
66,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
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[
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... | {
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"c": 22.98424530029297,
"alpha": 90,
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"gamma": 90
} | 139 | Ba(DyAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740122 | [
"S",
"Co",
"Cu"
] | [
27,
27,
27,
27,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 3 | [
[
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0
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[
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[
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[
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"a": 5.11224889755249,
"b": 5.11224889755249,
"c": 10.128888130187988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CoCuS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1740136 | [
"Cr",
"Se",
"Ag"
] | [
24,
24,
24,
24,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
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"a": 6.002486705780029,
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"c": 10.974065780639648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CrAgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740151 | [
"O",
"Mg",
"Se",
"La"
] | [
57,
57,
57,
57,
12,
12,
12,
12,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
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... | {
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"b": 4.0970377922058105,
"c": 18.807859420776367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La2Mg2Se2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740167 | [
"O",
"Cu",
"Se",
"Ce"
] | [
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58,
58,
58,
29,
29,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8
] | 18 | 4 | [
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[
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[
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[
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[
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]... | {
"a": 4.12841796875,
"b": 4.12841796875,
"c": 17.258535385131836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce2Cu2Se2O3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740182 | [
"O",
"Fe",
"As",
"Sr"
] | [
38,
38,
38,
38,
26,
26,
26,
26,
26,
26,
33,
33,
33,
33,
8,
8,
8,
8
] | 18 | 4 | [
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[
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[
0,
0,
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],
[
0.5,
0,
0.75... | {
"a": 4.075295925140381,
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"c": 19.55579376220703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2Fe3(AsO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740200 | [
"H",
"O",
"P",
"Pb"
] | [
15,
15,
1,
1,
82,
8,
8,
8,
8,
8,
8
] | 11 | 4 | [
[
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[
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... | {
"a": 5.253833293914795,
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"alpha": 90,
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"gamma": 120
} | 147 | P2H2PbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1740208 | [
"Mg",
"P",
"K"
] | [
19,
19,
19,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24 | 3 | [
[
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[
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],
[
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"c": 35.355255126953125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | KMg4P3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740228 | [
"Se",
"Pb"
] | [
82,
82,
34,
34,
34,
34
] | 6 | 2 | [
[
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0.75,
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],
[
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[
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],
[
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0.3514440... | {
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"c": 9.454093933105469,
"alpha": 90,
"beta": 91.29557037353516,
"gamma": 90
} | 11 | PbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740242 | [
"Li",
"Cr",
"As"
] | [
3,
3,
24,
24,
33,
33
] | 6 | 3 | [
[
0,
0.5,
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],
[
0.5,
0,
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],
[
0,
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],
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],
[
0,
0.5,
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],
[
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]
] | {
"a": 3.6409592628479004,
"b": 3.6409592628479004,
"c": 6.56886100769043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LiCrAs | general_inorganic | true | 2 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1740254 | [
"Cu",
"As",
"Cd"
] | [
48,
48,
29,
29,
33,
33
] | 6 | 3 | [
[
0,
0.5,
0.6810096502304077
],
[
0.5,
0,
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[
0,
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],
[
0,
0.5,
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],
[
0.5,
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]
] | {
"a": 4.155158042907715,
"b": 4.155158042907715,
"c": 6.250220775604248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | CdCuAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740266 | [
"K",
"Zn",
"Sb",
"Ba"
] | [
19,
19,
19,
19,
56,
56,
30,
30,
51,
51,
51,
51
] | 12 | 4 | [
[
0,
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[
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[
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... | {
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"b": 8.667950630187988,
"c": 9.816963195800781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | K2BaZnSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740277 | [
"Na",
"V",
"Sb",
"Yb"
] | [
11,
11,
11,
11,
70,
70,
23,
23,
51,
51,
51,
51
] | 12 | 4 | [
[
0,
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[
0,
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[
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],
[
0.5,
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0.03898851945996284... | {
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"c": 8.726658821105957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 26 | Na2YbVSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740286 | [
"O",
"Mn",
"Ba",
"Eu"
] | [
56,
63,
25,
25,
8,
8,
8,
8,
8
] | 9 | 4 | [
[
0,
0,
0
],
[
0,
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0.5
],
[
0.5,
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[
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[
0.5,
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[
0.5,... | {
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"c": 7.606622219085693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaEuMn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740311 | [
"O",
"Mn",
"Ba",
"Ce"
] | [
56,
58,
25,
25,
8,
8,
8,
8,
8
] | 9 | 4 | [
[
0,
0,
0.5
],
[
0,
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0
],
[
0.5,
0.5,
0.24196627736091614
],
[
0.5,
0.5,
0.7580337524414062
],
[
0,
0.5,
0.19525131583213806
],
[
0,
0.5,
0.8047486543655396
],
[
0.5,
0,
0.19525131583213806
],
[
0.5... | {
"a": 4.006960391998291,
"b": 4.006960391998291,
"c": 7.828115940093994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | BaCeMn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740332 | [
"O",
"Ba",
"Tb"
] | [
56,
56,
65,
65,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16779866814613342,
0.33559733629226685,
0.75
],
[
0.8322013020515442,
0.6644026637077332,
0.... | {
"a": 5.828465461730957,
"b": 5.828465461730957,
"c": 5.901496887207031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaTbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740348 | [
"N",
"Te",
"Ba"
] | [
56,
56,
52,
52,
7,
7,
7,
7
] | 8 | 3 | [
[
0,
0.5,
0.8359293937683105
],
[
0.5,
0,
0.16407059133052826
],
[
0,
0.5,
0.418564110994339
],
[
0.5,
0,
0.5814359188079834
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.16701771318912506
],
[
0.5... | {
"a": 4.513199329376221,
"b": 4.513199329376221,
"c": 7.878864765167236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | BaTeN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740373 | [
"Ni",
"Nb",
"Sb"
] | [
41,
41,
28,
28,
51,
51,
51,
51
] | 8 | 3 | [
[
0,
0.5,
0.7499738931655884
],
[
0.5,
0,
0.2500261068344116
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.16529405117034912
],
[
0.5,
0,
0.8347059488296509
... | {
"a": 4.233891010284424,
"b": 4.233891010284424,
"c": 8.455476760864258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NbNiSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740383 | [
"Mn",
"Sb",
"Tb"
] | [
65,
65,
25,
25,
51,
51,
51,
51
] | 8 | 3 | [
[
0,
0.5,
0.7633790373802185
],
[
0.5,
0,
0.2366209626197815
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.3335396647453308
],
[
0.5,
0,
0.6664603352546692
]... | {
"a": 4.290306091308594,
"b": 4.290306091308594,
"c": 10.310498237609863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | TbMnSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740400 | [
"S",
"Co",
"Pd"
] | [
27,
27,
27,
27,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.91288161277771,
0,
0.6887890100479126
],
[
0.58711838722229,
0.5,
0.3112110197544098
],
[
0.41288161277770996,
0.5,
0.6887890100479126
],
[
0.08711840212345123,
0,
0.3112110197544098
],
[
0.8922320604324341,
0.5,
0.02804522030055523
]... | {
"a": 13.954837799072266,
"b": 3.456835985183716,
"c": 8.68416690826416,
"alpha": 90,
"beta": 106.3660888671875,
"gamma": 90
} | 12 | CoPdS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1740409 | [
"K",
"Br",
"Dy"
] | [
19,
19,
66,
35,
35,
35,
35
] | 7 | 3 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.24596531689167023,
0.24596531689167023,
0
],
[
0.754034698009491,
0.754034698009491,
0
],
[
0.24596531689167023,
0.754034698009491,
0
],
[
0.754034698009491,
0.2... | {
"a": 7.973482131958008,
"b": 7.973482131958008,
"c": 4.167204856872559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2DyBr4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1740422 | [
"H",
"O",
"Cl",
"Nd"
] | [
60,
60,
1,
1,
17,
17,
8,
8
] | 8 | 4 | [
[
0.3333333432674408,
0.6666666865348816,
0.9957299828529358
],
[
0.6666666865348816,
0.3333333432674408,
0.4957299828529358
],
[
0,
0,
0.19027546048164368
],
[
0,
0,
0.6902754306793213
],
[
0.3333333432674408,
0.6666666865348816,
0.3298030... | {
"a": 3.6991214752197266,
"b": 3.6991214752197266,
"c": 11.434370040893555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | NdHClO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1740434 | [
"C",
"Cr",
"Sm"
] | [
62,
62,
24,
24,
6,
6,
6,
6
] | 8 | 3 | [
[
0.5,
0.5188749432563782,
0.5
],
[
0,
0.018874960020184517,
0.5
],
[
0.5,
0.1108025386929512,
0
],
[
0,
0.6108025312423706,
0
],
[
0.6561620831489563,
0.7926631569862366,
0
],
[
0.3438379168510437,
0.7926631569862366,
0
]... | {
"a": 4.655569553375244,
"b": 5.965359210968018,
"c": 3.835458993911743,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SmCrC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740440 | [
"O",
"Cl",
"Sn",
"Pb"
] | [
50,
50,
82,
82,
82,
82,
17,
17,
17,
17,
8,
8,
8,
8
] | 14 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.8208458423614502,
0,
0.23784266412258148
],
[
0.1791541874408722,
0,
0.7621573209762573
],
[
0.3208458125591278,
0.5,
0.23784266412258148
],
[
0.6791541576385498,
0.5,
0.7621573209762573
]... | {
"a": 13.225367546081543,
"b": 3.850788116455078,
"c": 7.9265055656433105,
"alpha": 90,
"beta": 124.71047973632812,
"gamma": 90
} | 12 | SnPb2(ClO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1740452 | [
"C",
"Ru",
"Ho"
] | [
67,
67,
67,
67,
44,
44,
44,
44,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
0.8878894448280334,
0.5,
0.17838157713413239
],
[
0.6121105551719666,
0,
0.8216184377670288
],
[
0.38788941502571106,
0,
0.17838157713413239
],
[
0.11211057752370834,
0.5,
0.8216184377670288
],
[
0.8451505303382874,
0,
0.6176296472549438
... | {
"a": 10.610404014587402,
"b": 3.449928045272827,
"c": 5.679329872131348,
"alpha": 90,
"beta": 106.51415252685547,
"gamma": 90
} | 12 | Ho2Ru2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740461 | [
"C",
"Mn",
"Sm"
] | [
62,
62,
62,
62,
25,
25,
25,
25,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
0.8962017297744751,
0.5,
0.18272827565670013
],
[
0.6037982702255249,
0,
0.8172717094421387
],
[
0.3962017297744751,
0,
0.18272827565670013
],
[
0.1037982627749443,
0.5,
0.8172717094421387
],
[
0.8412792682647705,
0,
0.6011667251586914
... | {
"a": 10.180108070373535,
"b": 3.4721219539642334,
"c": 5.622037887573242,
"alpha": 90,
"beta": 104.5247573852539,
"gamma": 90
} | 12 | Sm2Mn2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740479 | [
"C",
"Co",
"Dy"
] | [
66,
66,
66,
66,
27,
27,
27,
27,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
0.8916809558868408,
0.5,
0.6903095245361328
],
[
0.6083190441131592,
0,
0.3096904754638672
],
[
0.3916809558868408,
0,
0.6903095245361328
],
[
0.10831902921199799,
0.5,
0.3096904754638672
],
[
0.839784562587738,
0,
0.10711309313774109
]... | {
"a": 10.032930374145508,
"b": 3.3913938999176025,
"c": 5.546464920043945,
"alpha": 90,
"beta": 105.98936462402344,
"gamma": 90
} | 12 | Dy2Co2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740492 | [
"C",
"Fe",
"Lu"
] | [
71,
71,
71,
71,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
0.8909772634506226,
0.5,
0.6857464909553528
],
[
0.6090227365493774,
0,
0.31425347924232483
],
[
0.39097726345062256,
0,
0.6857464909553528
],
[
0.10902272909879684,
0.5,
0.31425347924232483
],
[
0.8419930338859558,
0,
0.10715171694755554... | {
"a": 9.794046401977539,
"b": 3.342358112335205,
"c": 5.440255165100098,
"alpha": 90,
"beta": 106.11225128173828,
"gamma": 90
} | 12 | Lu2Fe2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740511 | [
"C",
"Mn",
"Y"
] | [
39,
39,
39,
39,
25,
25,
25,
25,
6,
6,
6,
6,
6,
6
] | 14 | 3 | [
[
0.8944963216781616,
0.5,
0.18320290744304657
],
[
0.6055036783218384,
0,
0.8167970776557922
],
[
0.394496351480484,
0,
0.18320290744304657
],
[
0.10550366342067719,
0.5,
0.8167970776557922
],
[
0.8426872491836548,
0,
0.6054691672325134
... | {
"a": 10.155763626098633,
"b": 3.3965420722961426,
"c": 5.504190444946289,
"alpha": 90,
"beta": 105.1032485961914,
"gamma": 90
} | 12 | Y2Mn2C3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740528 | [
"H",
"Na",
"Mo",
"Ba"
] | [
56,
56,
56,
56,
11,
11,
11,
11,
42,
42,
42,
42,
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 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 7.878406047821045,
"b": 7.878406047821045,
"c": 7.878406047821045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | BaNaMoH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740579 | [
"Sr",
"Sb",
"Nd"
] | [
38,
60,
60,
51,
51
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.633388876914978
],
[
0.6666666865348816,
0.3333333432674408,
0.36661115288734436
],
[
0.3333333432674408,
0.6666666865348816,
0.2262296974658966
],
[
0.6666666865348816,
0.333333343267440... | {
"a": 5.011732578277588,
"b": 5.011732578277588,
"c": 8.472273826599121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Sr(NdSb)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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