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_1755809 | [
"Br",
"Mo",
"I"
] | [
42,
42,
42,
42,
53,
53,
53,
53,
53,
53,
53,
53,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 3 | [
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0
],
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0
],
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],
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[
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[
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],
[
0,
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... | {
"a": 7.43848991394043,
"b": 8.669462203979492,
"c": 10.141218185424805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mo(IBr)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755833 | [
"Cl",
"Br",
"Pt"
] | [
78,
78,
35,
35,
35,
35,
17,
17,
17,
17
] | 10 | 3 | [
[
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],
[
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[
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],
[
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0
],
[
0.2911... | {
"a": 8.053611755371094,
"b": 8.802815437316895,
"c": 3.7373151779174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Pt(BrCl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755850 | [
"Fe",
"Se",
"I"
] | [
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 3 | [
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0
],
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0
],
[
0,
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0
],
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0
],
[
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0.7114868760108948
],
[
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0,
0.2885131537914276
],
... | {
"a": 7.1907219886779785,
"b": 11.727884292602539,
"c": 7.793416500091553,
"alpha": 90,
"beta": 113.47393798828125,
"gamma": 90
} | 12 | Fe(SeI)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755863 | [
"Cl",
"Se",
"Zr"
] | [
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 3 | [
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0,
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0
],
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0
],
[
0.5,
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0
],
[
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0
],
[
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0.6775557398796082
],
[
0.13283950090408325,
0,
0.32244426012039185
],
... | {
"a": 6.5580902099609375,
"b": 12.263764381408691,
"c": 7.137984752655029,
"alpha": 90,
"beta": 111.19232177734375,
"gamma": 90
} | 12 | Zr(SeCl)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755881 | [
"Rb",
"I",
"Au"
] | [
37,
37,
37,
37,
79,
79,
79,
79,
79,
79,
79,
79,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 3 | [
[
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0.25
],
[
0.5,
0.2035755068063736,
0.75
],
[
0,
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],
[
0,
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],
[
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0,
0
],
[
0.796147882938385,
0,
0
],
[
0.796147882938385,
... | {
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"b": 14.063446044921875,
"c": 5.746685028076172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | RbAu2I3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755894 | [
"Se",
"Ba",
"Re"
] | [
56,
56,
56,
56,
75,
75,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0,
0,
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],
[
0.5,
0.5,
0.14703646302223206
],
[
0.5,
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0,
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],
[
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0
],
[
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0.5,
0.5
],
[
0,
0,
0.16157828271389008
],
[
0.5,
... | {
"a": 4.876838207244873,
"b": 4.876838207244873,
"c": 16.76351547241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2ReSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1755916 | [
"Br",
"Cs",
"Dy"
] | [
55,
55,
55,
55,
66,
66,
35,
35,
35,
35,
35,
35,
35,
35
] | 14 | 3 | [
[
0,
0,
0.35818490386009216
],
[
0.5,
0.5,
0.14181509613990784
],
[
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0.5,
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],
[
0,
0,
0.6418150663375854
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.16103766858577728
],
[
0.5,
... | {
"a": 5.603251934051514,
"b": 5.603251934051514,
"c": 17.990821838378906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cs2DyBr4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755940 | [
"Br",
"Os"
] | [
76,
76,
76,
76,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
0,
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0
],
[
0,
0.2935318648815155,
0
],
[
0.5,
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],
[
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0
],
[
0.9807606935501099,
0.7327203154563904,
0.6904531121253967
],
[
0.019239330664277077,
0.26727968454360... | {
"a": 12.155116081237793,
"b": 6.701351165771484,
"c": 8.427318572998047,
"alpha": 90,
"beta": 130.57749938964844,
"gamma": 90
} | 12 | OsBr4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1755967 | [
"O",
"P",
"Cr",
"Ni"
] | [
24,
24,
28,
28,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0.5,
0.9867741465568542,
0
],
[
0,
0.48677411675453186,
0
],
[
0.5,
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0
],
[
0,
0.10997957736253738,
0
],
[
0.2889435589313507,
0.28463104367256165,
0.5936442017555237
],
[
0.7110564112663269,
0.2846310436725... | {
"a": 6.569901466369629,
"b": 8.267786979675293,
"c": 4.498921871185303,
"alpha": 90,
"beta": 104.43204498291016,
"gamma": 90
} | 5 | CrNiP2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1755996 | [
"O",
"Ti",
"Mn",
"Cu"
] | [
22,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8
] | 11 | 4 | [
[
0.6999879479408264,
0.09931863099336624,
0.28178665041923523
],
[
0.11112503707408905,
0.035219140350818634,
0.8559051156044006
],
[
0.3284991979598999,
0.519509494304657,
0.3613944947719574
],
[
0.8408616185188293,
0.4706187844276428,
0.8491806387901306... | {
"a": 4.890703201293945,
"b": 5.260206699371338,
"c": 5.310777187347412,
"alpha": 109.33812713623047,
"beta": 93.3103256225586,
"gamma": 99.8974380493164
} | 1 | TiMn2CuO7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756019 | [
"O",
"Cr",
"Cu",
"Zn"
] | [
30,
24,
24,
29,
8,
8,
8,
8,
8,
8,
8
] | 11 | 4 | [
[
0.7374059557914734,
0.08834157884120941,
0.2822708785533905
],
[
0.11627288162708282,
0.055322229862213135,
0.8697507381439209
],
[
0.3175112009048462,
0.5648139119148254,
0.3797837793827057
],
[
0.7235230803489685,
0.473970890045166,
0.921711266040802
... | {
"a": 4.911264896392822,
"b": 5.287044048309326,
"c": 5.300511837005615,
"alpha": 105.64994812011719,
"beta": 98.65399169921875,
"gamma": 98.14216613769531
} | 1 | ZnCr2CuO7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1440775 | [
"Se",
"Mo"
] | [
42,
42,
42,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
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],
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],
... | {
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"b": 3.2787132263183594,
"c": 19.768470764160156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | MoSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756065 | [
"O",
"Mo",
"Eu"
] | [
63,
42,
42,
8,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
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],
[
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],
[
0,
0.6236192584037781,
0.28205767273902893
],
[
0.6236192584037781,
... | {
"a": 5.28810977935791,
"b": 5.28810977935791,
"c": 4.915618896484375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Eu(MoO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756101 | [
"O",
"V",
"Rh"
] | [
23,
45,
45,
8,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
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],
[
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],
[
0,
0.6744442582130432,
0.7599343061447144
],
[
0.6744442582130432,
... | {
"a": 4.913506507873535,
"b": 4.913506507873535,
"c": 4.2923359870910645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | V(RhO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756123 | [
"O",
"Br",
"Sn"
] | [
50,
50,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
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],
[
0,
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0.5
],
[
0.35738229751586914,
0.319912850856781,
0.... | {
"a": 5.91113805770874,
"b": 8.634577751159668,
"c": 4.544826984405518,
"alpha": 90,
"beta": 97.0350570678711,
"gamma": 90
} | 12 | Sn(BrO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1756140 | [
"O",
"Cr",
"Mn"
] | [
25,
25,
24,
8,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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],
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[
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0
],
[
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],
[
0,
0.6567668914794922,
0.25453364849090576
],
[
0.6567668914794922,
... | {
"a": 4.853944301605225,
"b": 4.853944301605225,
"c": 4.195358753204346,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Mn2CrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756158 | [
"O",
"As",
"Cs"
] | [
55,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0,
0,
0
],
[
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],
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],
[
0,
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],
[
0.005802589934319258,
0.6940585374832153,
0.6233115792274475
],
[
0.994197... | {
"a": 4.816655158996582,
"b": 4.816655158996582,
"c": 8.928572654724121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 147 | CsAs3O8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756174 | [
"Cr",
"Se",
"Rb"
] | [
37,
37,
37,
37,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
0,
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0
],
[
0,
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0
],
[
0.5,
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],
[
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],
[
0.5,
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],
[
0.5,
0.5,
0.1443118005990982
],
[
0,
0,
0.3... | {
"a": 7.291170120239258,
"b": 8.991129875183105,
"c": 9.38309383392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | RbCrSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756192 | [
"S",
"Mn",
"Pd",
"Cs"
] | [
55,
55,
25,
25,
25,
25,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 4 | [
[
0.5,
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0
],
[
0,
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0
],
[
0.7983576655387878,
0.8667542338371277,
0.43241846561431885
],
[
0.20164231956005096,
0.8667542338371277,
0.5675815343856812
],
[
0.29835766553878784,
0.3667542338371277,
0.432... | {
"a": 8.70905590057373,
"b": 9.402639389038086,
"c": 6.872869491577148,
"alpha": 90,
"beta": 97.36590576171875,
"gamma": 90
} | 5 | CsMn2PdS7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756215 | [
"Li",
"O",
"P",
"Ru"
] | [
3,
3,
15,
15,
15,
15,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0.5,
0.7495086193084717,
0
],
[
0,
0.24950860440731049,
0
],
[
0.29196080565452576,
0.039115890860557556,
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],
[
0.7080391645431519,
0.039115890860557556,
0.41133975982666016
],
[
0.7919608354568481,
0.5391159057617188,
0... | {
"a": 6.498805522918701,
"b": 8.19570255279541,
"c": 4.496416091918945,
"alpha": 90,
"beta": 103.04281616210938,
"gamma": 90
} | 5 | LiP2RuO7 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"phosphate",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1756231 | [
"S",
"K",
"Cr",
"Zr"
] | [
19,
19,
40,
40,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 4 | [
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} | 5 | KZrCr2S7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756251 | [
"K",
"V",
"As",
"Se"
] | [
19,
19,
23,
23,
33,
33,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 22 | 4 | [
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"alpha": 90,
"beta": 102.6755142211914,
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} | 5 | KVAs2Se7 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756266 | [
"Li",
"O",
"Pd",
"Sb"
] | [
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51,
51,
51,
46,
46,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
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} | 5 | LiSb2PdO7 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1756280 | [
"O",
"Na",
"Pd",
"Os"
] | [
11,
11,
76,
76,
76,
76,
46,
46,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 22 | 4 | [
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[
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} | 5 | NaOs2PdO7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756297 | [
"S",
"Mn",
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"Ir"
] | [
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25,
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25,
77,
77,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 4 | [
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[
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} | 5 | CsMn2IrS7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756315 | [
"S",
"Tm",
"Yb",
"Au"
] | [
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70,
70,
70,
69,
69,
69,
69,
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79,
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79,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
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"alpha": 90,
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} | 63 | YbTmAuS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756329 | [
"S",
"Cu",
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] | [
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29,
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29,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 4 | [
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[
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... | {
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} | 63 | CsTbCuS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756345 | [
"S",
"Nb",
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"Hg"
] | [
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41,
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80,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 4 | [
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[
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"alpha": 90,
"beta": 90,
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} | 63 | CsNbHgS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756361 | [
"Se",
"Sr",
"Zr",
"Au"
] | [
38,
38,
38,
38,
40,
40,
40,
40,
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79,
79,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 4 | [
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[
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"c": 10.3016996383667,
"alpha": 90,
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"gamma": 90
} | 63 | SrZrAuSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756387 | [
"O",
"V",
"Fe"
] | [
23,
23,
23,
26,
26,
26,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | VFeO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1738641 | [
"O",
"Ni",
"Re"
] | [
75,
75,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
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[
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[
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0.3... | {
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"alpha": 90,
"beta": 91.05933380126953,
"gamma": 90
} | 13 | ReNiO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756441 | [
"O",
"Y",
"Ag",
"Te"
] | [
39,
47,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
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[
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[
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0.40574169158935547... | {
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"alpha": 112.03487396240234,
"beta": 111.10152435302734,
"gamma": 88.62138366699219
} | 1 | YAg(TeO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756453 | [
"Mo",
"Ag",
"Te",
"Tl"
] | [
81,
81,
47,
47,
52,
52,
52,
52,
52,
52,
42,
42
] | 12 | 4 | [
[
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[
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0.25,
0.12378434... | {
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"c": 10.555253028869629,
"alpha": 90,
"beta": 111.34516143798828,
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} | 11 | TlAgTe3Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756468 | [
"Rb",
"Te",
"Re",
"Au"
] | [
37,
37,
75,
75,
52,
52,
52,
52,
52,
52,
79,
79
] | 12 | 4 | [
[
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[
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"alpha": 90,
"beta": 111.8296890258789,
"gamma": 90
} | 11 | RbReTe3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756488 | [
"Ru",
"Ag",
"Te"
] | [
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
44,
44
] | 12 | 3 | [
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[
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0.653829574584960... | {
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"c": 13.106084823608398,
"alpha": 90,
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"gamma": 90
} | 44 | Ag2Te3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756506 | [
"Ti",
"Ag",
"Te"
] | [
22,
22,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52
] | 12 | 3 | [
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[
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[
0.5,
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"c": 13.225266456604004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | TiAg2Te3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756521 | [
"Se",
"Zr",
"Tm"
] | [
69,
69,
40,
40,
40,
40,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
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[
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[
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"alpha": 90,
"beta": 90,
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} | 121 | Tm(ZrSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756534 | [
"Cl",
"Au",
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] | [
80,
80,
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 3 | [
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[
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0.25... | {
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"alpha": 90,
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"gamma": 90
} | 121 | Hg(AuCl2)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1756549 | [
"V",
"As",
"Yb"
] | [
70,
70,
23,
23,
23,
23,
33,
33,
33,
33
] | 10 | 3 | [
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[
0.5,
0.5,... | {
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"c": 12.776922225952148,
"alpha": 90,
"beta": 90,
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} | 139 | Yb(VAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756569 | [
"Na",
"S",
"Nb",
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] | [
11,
11,
11,
11,
41,
41,
79,
79,
79,
79,
16,
16,
16,
16,
16,
16,
16,
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] | 18 | 4 | [
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"alpha": 90,
"beta": 112.76484680175781,
"gamma": 90
} | 12 | Na2Nb(AuS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756585 | [
"S",
"Mn",
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] | [
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25,
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47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 3 | [
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[
0,
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[
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[
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],
[
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[
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[
0,
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... | {
"a": 5.866340160369873,
"b": 5.866340160369873,
"c": 10.632933616638184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Mn(AgS)4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756599 | [
"O",
"Ga",
"As"
] | [
31,
31,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
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0.6666666865348816,
0.9378868341445923
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[
0.6666666865348816,
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[
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[
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... | {
"a": 5.6400251388549805,
"b": 5.6400251388549805,
"c": 9.216377258300781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | GaAsO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756614 | [
"F",
"Br",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
45,
45,
35,
35,
35,
35,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
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0.5956118702888489
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[
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[
0.5,
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0.595611870288848... | {
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"b": 11.526074409484863,
"c": 9.484762191772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Rh2BrF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1756631 | [
"F",
"In",
"Os"
] | [
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49,
49,
76,
76,
76,
9,
9,
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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[
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[
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[
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"c": 7.1580095291137695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | InOsF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1756673 | [
"O",
"K",
"Ru",
"Te"
] | [
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19,
52,
52,
52,
52,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
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[
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[
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0.7101927995681763
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"b": 5.653026103973389,
"c": 7.511178493499756,
"alpha": 90,
"beta": 94.89635467529297,
"gamma": 90
} | 12 | KTe2RuO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756703 | [
"Sb",
"Te",
"Nd"
] | [
60,
60,
60,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21 | 3 | [
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0
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[
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[
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0.66666668653488... | {
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"c": 42.88273620605469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nd(SbTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756720 | [
"O",
"V",
"Cr"
] | [
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8
] | 11 | 3 | [
[
0.5349640846252441,
0.6132718920707703,
0.3143380880355835
],
[
0.5350879430770874,
0.2517562508583069,
0.7078802585601807
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[
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0.6788530945777893,
0.7387416362762451
],
[
0.922903835773468,
0.17353500425815582,
0.25932714343070984
... | {
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"c": 5.406460762023926,
"alpha": 109.28372192382812,
"beta": 95.31014251708984,
"gamma": 96.85838317871094
} | 1 | V2Cr2O7 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756726 | [
"Se",
"Ta",
"Au"
] | [
73,
73,
73,
73,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
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0.75
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[
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[
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[
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[
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... | {
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"c": 8.124126434326172,
"alpha": 90,
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} | 63 | TaAuSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756741 | [
"Se",
"Mo",
"Cd"
] | [
48,
48,
48,
48,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
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0
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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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0.2538253962993622,
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[
0.7538254261016846,
0.295842... | {
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"c": 11.629548072814941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Cd2MoSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756758 | [
"Cr",
"Se",
"Rh"
] | [
24,
24,
24,
24,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0.5,
0.5,
0
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[
0.5,
0,
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[
0,
0,
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[
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[
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[
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[
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0.7456143498420715,
0.3661624789237976
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[
0.24561433494091034,
0.266499... | {
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"c": 10.891938209533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Cr2RhSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756763 | [
"S",
"Os",
"Hg"
] | [
80,
80,
80,
80,
76,
76,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
0.5,
0.5,
0
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[
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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[
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0.7559739351272583,
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[
0.2559739053249359,
0.316689... | {
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"b": 5.749098777770996,
"c": 10.897126197814941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Hg2OsS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756779 | [
"S",
"Ti",
"Hg"
] | [
22,
22,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
0.5,
0.5,
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[
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[
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[
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[
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0.29134... | {
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"c": 11.341538429260254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ti(HgS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756793 | [
"V",
"Se",
"Cd"
] | [
23,
23,
48,
48,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0,
0,
0
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[
0.5,
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[
0.5,
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[
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[
0.252597451210022,
0.298034936... | {
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"c": 11.473852157592773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | V(CdSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756806 | [
"Cl",
"Cu",
"Hg"
] | [
29,
29,
29,
29,
80,
80,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 3 | [
[
0.5,
0.5,
0
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[
0.5,
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[
0,
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[
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[
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[
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[
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0.25097525119781494,
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[
0.7509752511978149,
0.790645... | {
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"b": 5.810169219970703,
"c": 10.650934219360352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Cu2HgCl4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1756815 | [
"S",
"Cu",
"Zr"
] | [
40,
40,
40,
40,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
0,
0,
0
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[
0.5,
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[
0.5,
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[
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[
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[
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[
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0.37522372603416443
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[
0.7497158050537109,
0.2... | {
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"c": 10.639357566833496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Zr2CuS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1756832 | [
"V",
"Se",
"Zr"
] | [
40,
40,
40,
40,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0.5,
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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[
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[
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],
[
0.2310267835855484,
0.2828483... | {
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"c": 11.378673553466797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Zr2VSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756862 | [
"Mn",
"As",
"Sm"
] | [
62,
62,
25,
25,
25,
25,
33,
33,
33,
33
] | 10 | 3 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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[
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[
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[
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],
[
0.5,
0.5,
0.12622308731079102
],
[
0.5,
0.5,
... | {
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"b": 3.8508002758026123,
"c": 11.632262229919434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm(MnAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756876 | [
"P",
"Ag",
"Pb"
] | [
47,
47,
47,
47,
15,
15,
15,
15,
82,
82
] | 10 | 3 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0.5,
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[
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[
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[
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],
[
0.5,
0.5,
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],
[
0,
0,
0.60864406824... | {
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"b": 4.473974704742432,
"c": 10.226327896118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag2P2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756890 | [
"P",
"V",
"Er"
] | [
68,
68,
23,
23,
23,
23,
15,
15,
15,
15
] | 10 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
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[
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[
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[
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[
0.5,
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[
0.5,
0.5,... | {
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"c": 11.152496337890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Er(VP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756906 | [
"P",
"Cr",
"Pb"
] | [
24,
24,
24,
24,
15,
15,
15,
15,
82,
82
] | 10 | 3 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
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[
0,
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[
0,
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],
[
0.5,
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],
[
0.5,
0.5,
0.8674600720405579
],
[
0,
0,
0.6325399279... | {
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"b": 4.1971659660339355,
"c": 9.08329963684082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cr2P2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1756948 | [
"O",
"Cr",
"Mn"
] | [
25,
25,
24,
24,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.34265658259391785,
0.4834667444229126,
0.8294876217842102
],
[
0.6573434472084045,
0.5165332555770874,
0.170512393116951
],
[
0.3227722644805908,
0.9741976261138916,
0.32924792170524597
],
[
0.6772277355194092,
0.025802379474043846,
0.6707521080970764
... | {
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"c": 7.630817413330078,
"alpha": 71.79127502441406,
"beta": 82.53656768798828,
"gamma": 78.84051513671875
} | 2 | MnCrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1756964 | [
"S",
"Mn",
"Cd"
] | [
25,
25,
25,
25,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
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} | 5 | Mn2Cd2S7 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1756980 | [
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tar:OQMD_1756991 | [
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22,
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17
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tar:OQMD_1757006 | [
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tar:OQMD_1757009 | [
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tar:OQMD_1757051 | [
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tar:OQMD_1757057 | [
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} | 63 | PdPbO4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1757075 | [
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} | 63 | ReTeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757091 | [
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52,
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52,
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} | 63 | TaTeO4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1757109 | [
"O",
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} | 63 | AsIrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
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tar:OQMD_1757129 | [
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tar:OQMD_1757146 | [
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tar:OQMD_1757157 | [
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} | 88 | SnSeO4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1757177 | [
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} | 141 | SbRhO4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1757195 | [
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} | 148 | KRe(AsO4)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1757213 | [
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15,
15,
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15
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} | 194 | MnCuP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757227 | [
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} | 194 | TiP2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757242 | [
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} | 194 | VP2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757256 | [
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} | 194 | NbAsC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757285 | [
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} | 194 | TiPbN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_n6ikXb99Xo-mi1YbbJ_RpqrQzQlK | [
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15
] | 8 | 2 | [
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0.08559943735599518
],
[
0.6666666865348816,
0.3333333432674408,
0.914400577545166
],
[
0.6666666865348816,
0.3333333432674408,
0.585599422454834
],
[
0.3333333432674408,
0.6666666865348816,
0.41440054774284363
]... | {
"a": 4.0711774826049805,
"b": 4.0711774826049805,
"c": 6.726548671722412,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757321 | [
"P",
"Zn",
"Tb"
] | [
65,
65,
30,
30,
15,
15,
15,
15
] | 8 | 3 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.1082768663764
],
[
0.6666666865348816,
0.3333333432674408,
0.8917231559753418
],
[
0.6666666865348816,
0.333... | {
"a": 3.787696123123169,
"b": 3.787696123123169,
"c": 12.640188217163086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbZnP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757338 | [
"Li",
"P",
"Se"
] | [
3,
3,
15,
15,
34,
34,
34,
34
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6278844475746155
],
[
0.6666666865348816,
0.3333333432674408,
0.37211552262306213
],
[
0.6666666865348816,
0... | {
"a": 3.616966962814331,
"b": 3.616966962814331,
"c": 13.601816177368164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LiPSe2 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1757358 | [
"N",
"V",
"Cu"
] | [
23,
23,
23,
23,
29,
29,
29,
29,
29,
29,
29,
29,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 3 | [
[
0.8350762724876404,
0.5,
0.5512612462043762
],
[
0.164923757314682,
0.5,
0.05126122012734413
],
[
0.335076242685318,
0,
0.5512612462043762
],
[
0.6649237275123596,
0,
0.05126122012734413
],
[
0.6736382246017456,
0.659701406955719,
0.01478... | {
"a": 5.490525722503662,
"b": 9.167162895202637,
"c": 5.197856903076172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | VCu2N3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757373 | [
"Cr",
"Se",
"Ag"
] | [
24,
24,
24,
24,
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 3 | [
[
0.8918884992599487,
0.9294241666793823,
0.9353553056716919
],
[
0.39188849925994873,
0.5705758333206177,
0.4353553354740143
],
[
0.39188849925994873,
0.4294241666793823,
0.9353553056716919
],
[
0.8918884992599487,
0.07057584077119827,
0.4353553354740143
... | {
"a": 6.96830415725708,
"b": 12.259798049926758,
"c": 7.35365104675293,
"alpha": 90,
"beta": 111.13751220703125,
"gamma": 90
} | 9 | CrAg2Se3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757389 | [
"Ge",
"Se",
"Au"
] | [
32,
32,
32,
32,
79,
79,
79,
79,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 3 | [
[
0.1653272956609726,
0.41548290848731995,
0.8887625932693481
],
[
0.6653273105621338,
0.08451707661151886,
0.38876256346702576
],
[
0.6653273105621338,
0.9154829382896423,
0.8887625932693481
],
[
0.1653272956609726,
0.5845170617103577,
0.38876256346702576... | {
"a": 7.1677727699279785,
"b": 12.713529586791992,
"c": 7.239418983459473,
"alpha": 90,
"beta": 106.818359375,
"gamma": 90
} | 9 | GeAu2Se3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757406 | [
"O",
"Na",
"V",
"As"
] | [
11,
11,
11,
11,
11,
11,
23,
23,
23,
23,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0.5,
0.33367809653282166,
0.5
],
[
0.5,
0.666321873664856,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.833678126335144,
0.5
],
[
0,
0.16632190346717834,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.16767805814743042,
0
],
[
... | {
"a": 5.418647766113281,
"b": 9.243069648742676,
"c": 5.623342037200928,
"alpha": 90,
"beta": 109.07872772216797,
"gamma": 90
} | 12 | Na3V2AsO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757424 | [
"S",
"V",
"Ag"
] | [
23,
23,
23,
23,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 3 | [
[
0.31758323311805725,
0,
0.7026360630989075
],
[
0.6824167966842651,
0,
0.29736393690109253
],
[
0.8175832033157349,
0.5,
0.7026360630989075
],
[
0.18241678178310394,
0.5,
0.29736393690109253
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 12.367923736572266,
"b": 3.0916359424591064,
"c": 9.998278617858887,
"alpha": 90,
"beta": 116.03335571289062,
"gamma": 90
} | 12 | V2AgS6 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1757433 | [
"O",
"Ga",
"Os"
] | [
31,
31,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0,
0.6501325964927673,
0.25
],
[
0,
0.34986740350723267,
0.75
],
[
0.5,
0.8471570611000061,
0.75
],
[
0.5,
0.1528429239988327,
0.25
],
[
0.7670934796333313,
0.6195571422576904,
0.9131998419761658
],
[
0.2329065501689911,
0.380... | {
"a": 4.472175121307373,
"b": 5.5453009605407715,
"c": 5.049059867858887,
"alpha": 90,
"beta": 91.61339569091797,
"gamma": 90
} | 13 | GaOsO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757450 | [
"O",
"Cl",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.3210434913635254,
0,
0.4001756012439728
],
[
0.1789565235376358,
0.5,
0.5998244285583496
],
[
0.3146366477012634,
0,
0.8751007914543152
],
[
0.18536333739757538,
0.5,
0.12489919364452362
],
[
0.8210434913635254,
0.5,
0.4001756012439728
... | {
"a": 17.600343704223633,
"b": 3.671761989593506,
"c": 6.888136863708496,
"alpha": 90,
"beta": 93.97506713867188,
"gamma": 90
} | 12 | NbClO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1757464 | [
"Sb",
"Dy",
"Tm"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
69,
69,
69,
69,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 3 | [
[
0.5,
0.8095278739929199,
0.9887918829917908
],
[
0,
0.6904721260070801,
0.48879191279411316
],
[
0.5,
0.9914696216583252,
0.2915913760662079
],
[
0,
0.5085303783416748,
0.7915913462638855
],
[
0,
0.3095278739929199,
0.9887918829917908
]... | {
"a": 4.782502174377441,
"b": 18.410070419311523,
"c": 6.360580921173096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Dy2TmSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757480 | [
"Rh",
"Sb",
"Hg"
] | [
80,
80,
80,
80,
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45,
45
] | 20 | 3 | [
[
0.5,
0.8774915933609009,
0.6516162157058716
],
[
0,
0.6225084066390991,
0.1516162008047104
],
[
0,
0.37749162316322327,
0.6516162157058716
],
[
0.5,
0.12250837683677673,
0.1516162008047104
],
[
0.5,
0.7205034494400024,
0.8322668075561523
... | {
"a": 3.21219801902771,
"b": 17.952306747436523,
"c": 6.937148094177246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Hg(SbRh)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757491 | [
"Sb",
"Sm",
"Tm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
69,
69,
69,
69,
51,
51,
51,
51,
51,
51,
51,
51
] | 20 | 3 | [
[
0.5,
0.5014666318893433,
0.7724113464355469
],
[
0,
0.9985333681106567,
0.2724113166332245
],
[
0.5,
0.6951690912246704,
0.5125827789306641
],
[
0,
0.8048309087753296,
0.01258275005966425
],
[
0,
0.0014666300266981125,
0.7724113464355469
... | {
"a": 4.981391906738281,
"b": 18.11639404296875,
"c": 6.404799938201904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Sm2TmSb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757507 | [
"Cu",
"As",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
[
0.5,
0.7897096276283264,
0.8839777112007141
],
[
0,
0.7102903723716736,
0.3839777410030365
],
[
0.5,
0.9685558676719666,
0.22510051727294922
],
[
0,
0.5314441323280334,
0.7251005172729492
],
[
0,
0.28970959782600403,
0.8839777112007141
... | {
"a": 4.185634136199951,
"b": 15.701191902160645,
"c": 7.34221076965332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Nd2CuAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757519 | [
"O",
"Br",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8,
8,
8
] | 20 | 3 | [
[
0.5,
0.18445593118667603,
0.39071404933929443
],
[
0,
0.315544068813324,
0.10928595811128616
],
[
0.5,
0.684455931186676,
0.10928595811128616
],
[
0,
0.815544068813324,
0.39071404933929443
],
[
0,
0.684455931186676,
0.8907140493392944
]... | {
"a": 5.671291828155518,
"b": 7.0709052085876465,
"c": 11.63690185546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Sm2Br2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1757539 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0,
0.2497452050447464
],
[
0,
0,
0.7502548098564148
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.05584472045302391
],
[
0,
0,
0.9441552758216858
],
[
0.3333333432674408,
0.66666... | {
"a": 3.038036346435547,
"b": 3.038036346435547,
"c": 26.30096435546875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1757558 | [
"S",
"Cu",
"Ru"
] | [
29,
29,
29,
44,
44,
44,
44,
44,
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.32105547189712524
],
[
0.6666666865348816,
0.3333333432674408,
0.01227786298841238
],... | {
"a": 6.05296516418457,
"b": 6.05296516418457,
"c": 16.056135177612305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Cu(RuS2)3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1757570 | [
"Ti",
"Se",
"Ru"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
44,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.0004623266577254981
],
[
0.3333333432674408,
0.6666666865348816,
0.3328710198402405
],
[
0,
0,
0
],
[
0,
0,
0.3337956666946411
],
[
0,
0,
0.6662043333053589
],
[
0.6666666865348816,
0.... | {
"a": 6.119777679443359,
"b": 6.119777679443359,
"c": 17.911985397338867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Ti3RuSe6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757596 | [
"O",
"Sn",
"W"
] | [
50,
50,
74,
74,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0.6628771424293518,
0,
0
],
[
0.3371228277683258,
0.5,
0.5
],
[
0.2112259566783905,
0,
0.5
],
[
0.7887740135192871,
0.5,
0
],
[
0.25808918476104736,
0,
0.2209370732307434
],
[
0.25808918476104736,
0,
0.7790629267692566
]... | {
"a": 3.875580072402954,
"b": 5.686809539794922,
"c": 6.642434120178223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | SnWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
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