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:NOMAD_0-NIay5PhjoPZ5F-BXPnRA9EfZIs | [
"Pd",
"Au"
] | [
46,
46,
46,
46,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.468425750732422,
"b": 6.468425750732422,
"c": 6.468425750732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PdAu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_0Jg6oNoyl_9YTS4celQfR6KfB77j | [
"Sr",
"Ac"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
89,
89,
89,
89
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 9.284923553466797,
"b": 9.284923553466797,
"c": 9.284923553466797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sr3Ac | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313863 | [
"Sb",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
51,
51,
51,
51
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 7.31442403793335,
"b": 7.31442403793335,
"c": 7.31442403793335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Np3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313878 | [
"B",
"Br"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
35,
35,
35,
35
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 5.582252025604248,
"b": 5.582252025604248,
"c": 5.582252025604248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | B3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_313894 | [
"Be",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
4,
4,
4,
4
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 7.4795918464660645,
"b": 7.4795918464660645,
"c": 7.4795918464660645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Gd3Be | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313906 | [
"I",
"Eu"
] | [
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 8.311767578125,
"b": 8.311767578125,
"c": 8.311767578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_313926 | [
"Mn",
"U"
] | [
92,
92,
92,
92,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.0266618728637695,
"b": 6.0266618728637695,
"c": 6.0266618728637695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313938 | [
"B",
"W"
] | [
5,
5,
5,
5,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.101012229919434,
"b": 6.101012229919434,
"c": 6.101012229919434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313954 | [
"Yb",
"Pb"
] | [
70,
70,
70,
70,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.706106185913086,
"b": 7.706106185913086,
"c": 7.706106185913086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313970 | [
"Nb",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
41,
41,
41,
41
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 6.827700138092041,
"b": 6.827700138092041,
"c": 6.827700138092041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | U3Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313983 | [
"Na",
"Pb"
] | [
11,
11,
11,
11,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0... | {
"a": 7.799002170562744,
"b": 7.799002170562744,
"c": 7.799002170562744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_313999 | [
"Co",
"Er"
] | [
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.094871997833252,
"b": 6.094871997833252,
"c": 6.094871997833252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErCo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314013 | [
"Br",
"Cd"
] | [
48,
48,
48,
48,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 7.3862080574035645,
"b": 7.3862080574035645,
"c": 7.3862080574035645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CdBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_314028 | [
"Li",
"Ir"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
77,
77,
77,
77
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 5.896681785583496,
"b": 5.896681785583496,
"c": 5.896681785583496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Ir | general_inorganic | true | 12 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_314039 | [
"Mg",
"Cr"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
24,
24,
24,
24
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 6.835648059844971,
"b": 6.835648059844971,
"c": 6.835648059844971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mg3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_pPlC2uE48Hhh0dxaaA-potXLUWXT | [
"Eu",
"Ac"
] | [
89,
89,
89,
89,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 8.861881256103516,
"b": 8.861881256103516,
"c": 8.861881256103516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcEu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314071 | [
"Ni",
"I"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
53,
53,
53,
53
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 6.0426859855651855,
"b": 6.0426859855651855,
"c": 6.0426859855651855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ni3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_314089 | [
"Y",
"Tc"
] | [
39,
39,
39,
39,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.428540229797363,
"b": 6.428540229797363,
"c": 6.428540229797363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314104 | [
"Na",
"La"
] | [
11,
11,
11,
11,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 8.257479667663574,
"b": 8.257479667663574,
"c": 8.257479667663574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaLa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314119 | [
"Mo",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
42,
42,
42,
42
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 6.534393787384033,
"b": 6.534393787384033,
"c": 6.534393787384033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ta3Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314135 | [
"Li",
"Tm"
] | [
3,
3,
3,
3,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69
] | 16 | 2 | [
[
0,
0,
0
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[
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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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"c": 7.580411911010742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiTm3 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_314151 | [
"V",
"Ag"
] | [
23,
23,
23,
23,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 2 | [
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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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"c": 6.299054145812988,
"alpha": 90,
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"gamma": 90
} | 225 | VAg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314183 | [
"Cr",
"Yb"
] | [
70,
70,
70,
70,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 16 | 2 | [
[
0,
0,
0
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[
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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": 6.034267902374268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314216 | [
"Fe",
"Hg"
] | [
26,
26,
26,
26,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 16 | 2 | [
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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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[
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[
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[
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[
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"c": 6.914360046386719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | FeHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314231 | [
"Cr",
"Os"
] | [
24,
24,
24,
24,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 16 | 2 | [
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0,
0,
0
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[
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0.5
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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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[
... | {
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"c": 6.047688007354736,
"alpha": 90,
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"gamma": 90
} | 225 | CrOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314249 | [
"H",
"Sc"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
1,
1,
1,
1
] | 16 | 2 | [
[
0.25,
0.75,
0.75
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[
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[
0,
0,
0.5
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[
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0.25
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[
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[
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[
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[
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0.25,
0.25
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[
0.5,
0,
0
... | {
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"c": 6.867030143737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314267 | [
"Nb",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
41,
41,
41,
41
] | 16 | 2 | [
[
0.25,
0.75,
0.75
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[
0.25,
0.25,
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[
0,
0,
0.5
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[
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0.25
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[
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[
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[
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[
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0.25,
0.25
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[
0.5,
0,
0
... | {
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"c": 7.704999923706055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd3Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314285 | [
"Li",
"Cr"
] | [
3,
3,
3,
3,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 16 | 2 | [
[
0,
0,
0
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[
0,
0.5,
0.5
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[
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0,
0.5
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[
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[
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[
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[
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[
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[
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0.25
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[
... | {
"a": 5.810781955718994,
"b": 5.810781955718994,
"c": 5.810781955718994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiCr3 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_314299 | [
"Pt",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
78,
78,
78,
78
] | 16 | 2 | [
[
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0.75
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[
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[
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0,
0.5
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[
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[
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[
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[
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[
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0.25
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[
0.5,
0,
0
... | {
"a": 7.554992198944092,
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"c": 7.554992198944092,
"alpha": 90,
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"gamma": 90
} | 225 | Th3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_bnI4gyux5zxqh_aM2w2M2f3iLBSM | [
"O",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8
] | 16 | 2 | [
[
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0.75
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[
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[
0,
0,
0.5
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[
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[
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[
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[
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0.25
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[
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0,
0
... | {
"a": 6.040325164794922,
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"c": 6.040325164794922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pd3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_314337 | [
"In",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
49,
49,
49,
49
] | 16 | 2 | [
[
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0.75
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[
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[
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0,
0.5
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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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"c": 8.117620468139648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Eu3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314350 | [
"Be",
"Mn"
] | [
25,
25,
25,
25,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 16 | 2 | [
[
0,
0,
0
],
[
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0.5
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[
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0,
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[
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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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[
... | {
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"c": 5.209911823272705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnBe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314370 | [
"Hg",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
80,
80,
80,
80
] | 16 | 2 | [
[
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[
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[
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[
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[
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[
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[
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[
0.5,
0,
0
... | {
"a": 7.321403980255127,
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"c": 7.321403980255127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pa3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314383 | [
"C",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
6,
6,
6,
6
] | 16 | 2 | [
[
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[
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[
0,
0,
0.5
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[
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[
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[
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[
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[
0.75,
0.25,
0.25
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[
0.5,
0,
0
... | {
"a": 8.69714641571045,
"b": 8.69714641571045,
"c": 8.69714641571045,
"alpha": 90,
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"gamma": 90
} | 225 | Cs3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_k0Y6NSxT1tjOxQAV1NRgn3DHHQkx | [
"As",
"I"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
53,
53,
53,
53
] | 16 | 2 | [
[
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0.75,
0.75
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[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
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[
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[
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[
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[
0.75,
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0.25
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[
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0.25,
0.25
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[
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0,
0
... | {
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"b": 7.088929176330566,
"c": 7.088929176330566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | As3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_314411 | [
"V",
"I"
] | [
23,
23,
23,
23,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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[
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0
],
[
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[
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[
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[
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],
[
0.25,
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[
... | {
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"c": 7.8174638748168945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | VI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_314423 | [
"Rh",
"Ir"
] | [
77,
77,
77,
77,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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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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],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.103109836578369,
"b": 6.103109836578369,
"c": 6.103109836578369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | IrRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314453 | [
"Ce",
"Eu"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
63,
63,
63,
63
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
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],
[
0,
0,
0.5
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[
0.25,
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[
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[
0,
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0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
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"b": 8.480006217956543,
"c": 8.480006217956543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ce3Eu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314472 | [
"Nd",
"Dy"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
66,
66,
66,
66
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
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[
0.25,
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0.25
],
[
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],
[
0,
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0
],
[
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],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
... | {
"a": 8.17812442779541,
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"c": 8.17812442779541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nd3Dy | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314509 | [
"Ti",
"Lu"
] | [
71,
71,
71,
71,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
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0
],
[
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],
[
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[
0,
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[
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],
[
0.25,
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0.25
],
[
... | {
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"b": 6.812543869018555,
"c": 6.812543869018555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuTi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314530 | [
"La",
"Ta"
] | [
57,
57,
57,
57,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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0.5
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[
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0
],
[
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0.75
],
[
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0.75
],
[
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0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
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],
[
... | {
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"c": 6.926454067230225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaTa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314546 | [
"Li",
"Bi"
] | [
3,
3,
3,
3,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 16 | 2 | [
[
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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[
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[
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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": 7.754988193511963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiBi3 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_314558 | [
"Mo",
"In"
] | [
49,
49,
49,
49,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 2 | [
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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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[
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[
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[
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[
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[
... | {
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"c": 6.461584091186523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | InMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314575 | [
"As",
"Sm"
] | [
62,
62,
62,
62,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16 | 2 | [
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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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[
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[
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[
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"c": 7.081617832183838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314588 | [
"Se",
"Hf"
] | [
72,
72,
72,
72,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
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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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[
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[
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[
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[
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[
... | {
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"c": 6.802802085876465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314603 | [
"N",
"S"
] | [
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0,
0,
0
],
[
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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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[
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[
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[
... | {
"a": 5.085110187530518,
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"c": 5.085110187530518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SN3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_314635 | [
"Ce",
"Th"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
90,
90,
90,
90
] | 16 | 2 | [
[
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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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0.25
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[
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0
... | {
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"c": 8.319525718688965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ce3Th | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314653 | [
"Se",
"Pa"
] | [
91,
91,
91,
91,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
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0,
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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[
... | {
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"c": 7.026698112487793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304128 | [
"Zn",
"Pr"
] | [
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
[
0,
0,
0
],
[
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0.5
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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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[
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],
[
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],
[
... | {
"a": 6.756802082061768,
"b": 6.756802082061768,
"c": 6.756802082061768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrZn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314682 | [
"Be",
"Hf"
] | [
72,
72,
72,
72,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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0,
0.5
],
[
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],
[
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[
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[
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[
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],
[
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],
[
... | {
"a": 5.703467845916748,
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"c": 5.703467845916748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfBe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314697 | [
"Zr",
"Ac"
] | [
89,
89,
89,
89,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40
] | 16 | 2 | [
[
0,
0,
0
],
[
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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[
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[
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[
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[
... | {
"a": 7.488636016845703,
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"c": 7.488636016845703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcZr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314713 | [
"Ge",
"Zr"
] | [
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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[
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[
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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": 6.7836198806762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314732 | [
"Sr",
"Pa"
] | [
38,
38,
38,
38,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91,
91
] | 16 | 2 | [
[
0,
0,
0
],
[
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0.5,
0.5
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[
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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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[
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[
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[
... | {
"a": 7.667664051055908,
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"c": 7.667664051055908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrPa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314748 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0,
0,
0
],
[
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0.5
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[
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[
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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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[
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[
... | {
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"c": 6.661163806915283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314760 | [
"Na",
"Te"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
52,
52,
52,
52
] | 16 | 2 | [
[
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0.75,
0.75
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[
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[
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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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[
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[
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0,
0
... | {
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"c": 7.574947834014893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na3Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314773 | [
"Be",
"Au"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
79,
79,
79,
79
] | 16 | 2 | [
[
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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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[
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[
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0.25
],
[
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0,
0
... | {
"a": 5.539740085601807,
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"c": 5.539740085601807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Be3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314783 | [
"Zr",
"Tl"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
81,
81,
81,
81
] | 16 | 2 | [
[
0.25,
0.75,
0.75
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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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[
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[
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0.25,
0.25
],
[
0.5,
0,
0
... | {
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"c": 7.092410087585449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Zr3Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314797 | [
"Cu",
"Pu"
] | [
94,
94,
94,
94,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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0,
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[
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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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[
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[
... | {
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"c": 6.2365641593933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuCu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314812 | [
"Sc",
"Ag"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
47,
47,
47,
47
] | 16 | 2 | [
[
0.25,
0.75,
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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0.25
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[
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0,
0
... | {
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"c": 6.964404106140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314825 | [
"Al",
"Sn"
] | [
13,
13,
13,
13,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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],
[
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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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],
[
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[
... | {
"a": 7.364011764526367,
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"c": 7.364011764526367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlSn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314841 | [
"Ce",
"W"
] | [
58,
58,
58,
58,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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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[
... | {
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"beta": 90,
"gamma": 90
} | 225 | CeW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eeDM5r0JlegN3nrsnB-mZ_zpaXbV | [
"B",
"Na"
] | [
11,
11,
11,
11,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 2 | [
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0,
0,
0
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[
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[
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[
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"alpha": 90,
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} | 225 | NaB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_NcdCQO7fr0ErKOjj5OOgMnJlUJbt | [
"Ru",
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] | [
90,
90,
90,
90,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 16 | 2 | [
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[
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"alpha": 90,
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} | 225 | ThRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314884 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16 | 2 | [
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[
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"alpha": 90,
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} | 225 | YPt3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314896 | [
"Cl",
"Hf"
] | [
72,
72,
72,
72,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 225 | HfCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_314908 | [
"Ge",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
32,
32,
32,
32
] | 16 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 225 | Np3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_314926 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
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0,
0,
0
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[
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[
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[
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[
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[
... | {
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"alpha": 90,
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"gamma": 90
} | 225 | SiRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_07748Dga3VmG3eWJikawEyLHXvEV | [
"O",
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] | [
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
8,
8,
8,
8
] | 16 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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} | 225 | Ru3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_318545 | [
"Tb",
"Pt"
] | [
65,
65,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
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[
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... | {
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} | 194 | TbPt3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318564 | [
"Ti",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
22,
22
] | 8 | 2 | [
[
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[
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... | {
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"alpha": 90,
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} | 194 | Pr3Ti | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318578 | [
"Nb",
"Tl"
] | [
41,
41,
41,
41,
41,
41,
81,
81
] | 8 | 2 | [
[
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0.31470802426338196,
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[
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0.8426460027694702... | {
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} | 194 | Nb3Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318594 | [
"Sb",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
51,
51
] | 8 | 2 | [
[
0.16752181947231293,
0.33504363894462585,
0.25
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[
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[
0.6649563312530518,
0.8324781656265259... | {
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"alpha": 90,
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"gamma": 120
} | 194 | Lu3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318610 | [
"Li",
"O"
] | [
3,
3,
3,
3,
3,
3,
8,
8
] | 8 | 2 | [
[
0.19445808231830597,
0.38891616463661194,
0.25
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[
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[
0.6110838055610657,
0.8055419325828552... | {
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"alpha": 90,
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} | 194 | Li3O | electrolyte_relevant | true | 6 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:NOMAD_jXuAT8Fte4XTAZAS1bfE_snsPc1F | [
"Fe",
"Er"
] | [
68,
68,
68,
68,
68,
68,
26,
26
] | 8 | 2 | [
[
0.1746373027563095,
0.349274605512619,
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[
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[
0.6507253646850586,
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... | {
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"alpha": 90,
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"gamma": 120
} | 194 | Er3Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_w02TkBECyHjZVaNOQWRWBkE_UWAK | [
"F",
"Rh"
] | [
45,
45,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
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[
0.8038445115089417,
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... | {
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"alpha": 90,
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} | 194 | RhF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_318652 | [
"P",
"Ba"
] | [
56,
56,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
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[
0.883760929107666,
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... | {
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"alpha": 90,
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} | 194 | BaP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8p5FMHEYMkdDjQDs0gPP700GYIS7 | [
"Te",
"Lu"
] | [
71,
71,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
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0.6666666865348816,
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[
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],
[
0.3511066734790802,
0.1755533367395401,
... | {
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"alpha": 90,
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} | 194 | LuTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_1l5IH74D80aYYP_5u5I6s6vA2da5 | [
"Ba",
"Pb"
] | [
56,
56,
56,
56,
56,
56,
82,
82
] | 8 | 2 | [
[
0.1770673245191574,
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[
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[
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... | {
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"alpha": 90,
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} | 194 | Ba3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ErbFLzT8abuKBAjB4PaMBXThYPPv | [
"Nb",
"Tl"
] | [
41,
41,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
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],
[
0.8311098217964172,
0.16889017820358276,
... | {
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"alpha": 90,
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"gamma": 120
} | 194 | NbTl3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318726 | [
"O",
"Rh"
] | [
45,
45,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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[
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[
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[
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],
[
0.8096224069595337,
0.19037756323814392,... | {
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"alpha": 90,
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} | 194 | RhO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_318735 | [
"Nb",
"W"
] | [
41,
41,
74,
74,
74,
74,
74,
74
] | 8 | 2 | [
[
0.3333333432674408,
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[
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[
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[
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],
[
0.8346962332725525,
0.16530373692512512,... | {
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"alpha": 90,
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"gamma": 120
} | 194 | NbW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_HE6pJkuYWpbHJI_bGLvG4HQB7FA2 | [
"H",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
1,
1
] | 8 | 2 | [
[
0.16978265345096588,
0.33956530690193176,
0.25
],
[
0.8302173614501953,
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[
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[
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],
[
0.6604346632957458,
0.8302173614501953... | {
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"c": 3.9489588737487793,
"alpha": 90,
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"gamma": 120
} | 194 | Cu3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318767 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
31,
31
] | 8 | 2 | [
[
0.1746179163455963,
0.3492358326911926,
0.25
],
[
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[
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],
[
0.6507641673088074,
0.8253821134567261,
... | {
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"c": 5.2357378005981445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ho3Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318782 | [
"Pd",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
46,
46
] | 8 | 2 | [
[
0.1756565272808075,
0.351313054561615,
0.25
],
[
0.8243434429168701,
0.648686945438385,
0.75
],
[
0.8243434429168701,
0.1756565272808075,
0.75
],
[
0.1756565272808075,
0.8243434429168701,
0.25
],
[
0.648686945438385,
0.8243434429168701,
0... | {
"a": 6.778968334197998,
"b": 6.778968334197998,
"c": 5.283422946929932,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Yb3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_1WveCHqUQ74AyWAoO2h8trehBs9U | [
"Li",
"U"
] | [
3,
3,
3,
3,
3,
3,
92,
92
] | 8 | 2 | [
[
0.14756956696510315,
0.2951391339302063,
0.25
],
[
0.8524304032325745,
0.7048608660697937,
0.75
],
[
0.8524304032325745,
0.14756956696510315,
0.75
],
[
0.14756956696510315,
0.8524304032325745,
0.25
],
[
0.7048608660697937,
0.8524304032325745,... | {
"a": 6.108119487762451,
"b": 6.108119487762451,
"c": 4.744946002960205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3U | general_inorganic | true | 6 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_318816 | [
"Na",
"Tb"
] | [
11,
11,
11,
11,
11,
11,
65,
65
] | 8 | 2 | [
[
0.16139981150627136,
0.3227996230125427,
0.25
],
[
0.838600218296051,
0.6772003769874573,
0.75
],
[
0.838600218296051,
0.16139981150627136,
0.75
],
[
0.16139981150627136,
0.838600218296051,
0.25
],
[
0.6772003769874573,
0.838600218296051,
... | {
"a": 6.9419074058532715,
"b": 6.9419074058532715,
"c": 5.5479841232299805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na3Tb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318880 | [
"S",
"Sm"
] | [
62,
62,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17573100328445435,
0.3514620065689087,
0.25
],
[
0.8242689967155457,
0.6485379934310913,
0.75
],
[
0.8242689967155457,
0.17573100328445435,
... | {
"a": 5.6987996101379395,
"b": 5.6987996101379395,
"c": 5.5929179191589355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SmS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_318896 | [
"Br",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
35,
35
] | 8 | 2 | [
[
0.16879667341709137,
0.33759334683418274,
0.25
],
[
0.8312033414840698,
0.6624066233634949,
0.75
],
[
0.8312033414840698,
0.16879667341709137,
0.75
],
[
0.16879667341709137,
0.8312033414840698,
0.25
],
[
0.6624066233634949,
0.8312033414840698... | {
"a": 8.136655807495117,
"b": 8.136655807495117,
"c": 6.886287212371826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ba3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_318931 | [
"V",
"Pb"
] | [
23,
23,
23,
23,
23,
23,
82,
82
] | 8 | 2 | [
[
0.143321231007576,
0.286642462015152,
0.25
],
[
0.8566787838935852,
0.7133575677871704,
0.75
],
[
0.8566787838935852,
0.143321231007576,
0.75
],
[
0.143321231007576,
0.8566787838935852,
0.25
],
[
0.7133575677871704,
0.8566787838935852,
0.... | {
"a": 5.734202861785889,
"b": 5.734202861785889,
"c": 4.534258842468262,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | V3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318945 | [
"Cl",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
17,
17
] | 8 | 2 | [
[
0.13895797729492188,
0.27791595458984375,
0.25
],
[
0.8610420227050781,
0.7220840454101562,
0.75
],
[
0.8610420227050781,
0.13895797729492188,
0.75
],
[
0.13895797729492188,
0.8610420227050781,
0.25
],
[
0.7220840454101562,
0.8610420227050781... | {
"a": 5.807249546051025,
"b": 5.807249546051025,
"c": 4.176527976989746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe3Cl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_318978 | [
"Fe",
"Tc"
] | [
26,
26,
43,
43,
43,
43,
43,
43
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1675662100315094,
0.3351324200630188,
0.25
],
[
0.832433819770813,
0.6648675799369812,
0.75
],
[
0.832433819770813,
0.1675662100315094,
... | {
"a": 5.383300304412842,
"b": 5.383300304412842,
"c": 4.333991050720215,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_318994 | [
"Ge",
"La"
] | [
57,
57,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1421021968126297,
0.2842043936252594,
0.25
],
[
0.8578978180885315,
0.715795636177063,
0.75
],
[
0.8578978180885315,
0.1421021968126297,
... | {
"a": 6.351757049560547,
"b": 6.351757049560547,
"c": 4.915218830108643,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2ple7hEBgEIFvs1vwadHT3W0gfyj | [
"Te",
"Gd"
] | [
64,
64,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17377066612243652,
0.34754133224487305,
0.25
],
[
0.8262293338775635,
0.652458667755127,
0.75
],
[
0.8262293338775635,
0.17377066612243652,
... | {
"a": 6.659468173980713,
"b": 6.659468173980713,
"c": 6.033580303192139,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319042 | [
"Se",
"Pb"
] | [
82,
82,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17720042169094086,
0.3544008433818817,
0.25
],
[
0.822799563407898,
0.6455991864204407,
0.75
],
[
0.822799563407898,
0.17720042169094086,
... | {
"a": 6.26897668838501,
"b": 6.26897668838501,
"c": 5.672203063964844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PbSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319075 | [
"Si",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
14,
14
] | 8 | 2 | [
[
0.1810513585805893,
0.8189486265182495,
0.25
],
[
0.8189486265182495,
0.1810513585805893,
0.75
],
[
0.3621027171611786,
0.1810513585805893,
0.75
],
[
0.637897253036499,
0.8189486265182495,
0.25
],
[
0.1810513585805893,
0.3621027171611786,
... | {
"a": 7.1594557762146,
"b": 7.1594557762146,
"c": 5.262627124786377,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce3Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_S0NQyui28RmMingu9KiKIDuCxcm0 | [
"Mg",
"P"
] | [
12,
12,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.19716159999370575,
0.3943231999874115,
0.25
],
[
0.8028383851051331,
0.6056767702102661,
0.75
],
[
0.8028383851051331,
0.19716159999370575,
... | {
"a": 5.7020463943481445,
"b": 5.7020463943481445,
"c": 4.977283954620361,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319107 | [
"H",
"Br"
] | [
1,
1,
1,
1,
1,
1,
35,
35
] | 8 | 2 | [
[
0.0698203518986702,
0.1396407037973404,
0.25
],
[
0.9301796555519104,
0.8603593111038208,
0.75
],
[
0.9301796555519104,
0.0698203518986702,
0.75
],
[
0.0698203518986702,
0.9301796555519104,
0.25
],
[
0.8603593111038208,
0.9301796555519104,
... | {
"a": 4.419789791107178,
"b": 4.419789791107178,
"c": 5.787947177886963,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | H3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_319123 | [
"C",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
6,
6
] | 8 | 2 | [
[
0.184425950050354,
0.368851900100708,
0.25
],
[
0.815574049949646,
0.631148099899292,
0.75
],
[
0.815574049949646,
0.184425950050354,
0.75
],
[
0.184425950050354,
0.815574049949646,
0.25
],
[
0.631148099899292,
0.815574049949646,
0.25
]... | {
"a": 6.274872303009033,
"b": 6.274872303009033,
"c": 4.004430770874023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Pu3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_319139 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
8,
8
] | 8 | 2 | [
[
0.16572050750255585,
0.3314410150051117,
0.25
],
[
0.834279477596283,
0.6685590147972107,
0.75
],
[
0.834279477596283,
0.16572050750255585,
0.75
],
[
0.16572050750255585,
0.834279477596283,
0.25
],
[
0.6685590147972107,
0.834279477596283,
... | {
"a": 5.095743656158447,
"b": 5.095743656158447,
"c": 4.7528300285339355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_319157 | [
"Mn",
"Ba"
] | [
56,
56,
25,
25,
25,
25,
25,
25
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1303308755159378,
0.2606617510318756,
0.25
],
[
0.8696691393852234,
0.739338219165802,
0.75
],
[
0.8696691393852234,
0.1303308755159378,
... | {
"a": 6.517427444458008,
"b": 6.517427444458008,
"c": 4.612007141113281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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