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_297724 | [
"Sn",
"Os"
] | [
50,
50,
50,
50,
50,
50,
76,
76
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.442254066467285,
"b": 4.442254066467285,
"c": 8.405641555786133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sn3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297737 | [
"Zn",
"Te"
] | [
30,
30,
30,
30,
30,
30,
52,
52
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9978699684143066,
"b": 3.9978699684143066,
"c": 9.401785850524902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297749 | [
"Au",
"Pu"
] | [
94,
94,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.334018230438232,
"b": 4.334018230438232,
"c": 8.783537864685059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PuAu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297759 | [
"Cr",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
24,
24
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.510401964187622,
"b": 3.510401964187622,
"c": 7.052892208099365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vhjxNbcTh-EYtZbDVRqy6ZdXQSBo | [
"Pd",
"Sb"
] | [
51,
51,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.982625961303711,
"b": 3.982625961303711,
"c": 8.162610054016113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SbPd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297778 | [
"Cl",
"Ba"
] | [
56,
56,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.544370174407959,
"b": 4.544370174407959,
"c": 10.189680099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_297794 | [
"Cl",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
17,
17
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.105050086975098,
"b": 5.105050086975098,
"c": 8.743687629699707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Bi3Cl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_297804 | [
"Ti",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
22,
22
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.7505340576171875,
"b": 4.7505340576171875,
"c": 9.50826644897461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Ti | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297816 | [
"Br",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
35,
35
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.536684036254883,
"b": 4.536684036254883,
"c": 10.304229736328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sn3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_297831 | [
"O",
"Tb"
] | [
65,
65,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.2985479831695557,
"b": 3.2985479831695557,
"c": 7.633798122406006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_297844 | [
"Na",
"Sr"
] | [
11,
11,
38,
38,
38,
38,
38,
38
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.583960056304932,
"b": 5.583960056304932,
"c": 12.300271987915039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaSr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_BnoXz5PGgiTiHGFdbjir7we0oiSb | [
"K",
"Pt"
] | [
19,
19,
19,
19,
19,
19,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.473825931549072,
"b": 5.473825931549072,
"c": 9.051495552062988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297864 | [
"Sn",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
50,
50
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.706543922424316,
"b": 4.706543922424316,
"c": 10.174921989440918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2EsJLlIczZRotdtxtZoYglaj6oxU | [
"Ni",
"Re"
] | [
75,
75,
75,
75,
75,
75,
28,
28
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.821406602859497,
"b": 3.821406602859497,
"c": 7.596011638641357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297886 | [
"C",
"Na"
] | [
11,
11,
11,
11,
11,
11,
6,
6
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.283862113952637,
"b": 4.283862113952637,
"c": 7.781651973724365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_TbCaCq4gHiqzoAcZRHokGYnqaFfq | [
"N",
"Zn"
] | [
30,
30,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 2.819065570831299,
"b": 2.819065570831299,
"c": 8.696887969970703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297909 | [
"Sn",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
50,
50
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.18521785736084,
"b": 5.18521785736084,
"c": 11.012184143066406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_6vd_bcFeeJ2oW5AaKmMwTHFr0N4Q | [
"Ge",
"La"
] | [
57,
57,
57,
57,
57,
57,
32,
32
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.8034844398498535,
"b": 4.8034844398498535,
"c": 10.162675857543945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297934 | [
"Sb",
"Eu"
] | [
63,
63,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.5822038650512695,
"b": 4.5822038650512695,
"c": 10.772777557373047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | EuSb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vMy-isXb6ZCZvjjJG8pXhpDLZbkM | [
"Mn",
"Re"
] | [
25,
25,
25,
25,
25,
25,
75,
75
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.581261157989502,
"b": 3.581261157989502,
"c": 7.2491536140441895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297957 | [
"Cd",
"Np"
] | [
93,
93,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.413082122802734,
"b": 4.413082122802734,
"c": 8.714447975158691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NpCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297971 | [
"Tc",
"W"
] | [
43,
43,
43,
43,
43,
43,
74,
74
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8794620037078857,
"b": 3.8794620037078857,
"c": 7.872725963592529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tc3W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_aMgbefQg_DQ0HgJJzCw2bLngZgIN | [
"Si",
"Se"
] | [
14,
14,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.7060885429382324,
"b": 3.7060885429382324,
"c": 13.343870162963867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297997 | [
"Mo",
"Ho"
] | [
67,
67,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 3.871134042739868,
"b": 3.871134042739868,
"c": 9.618550300598145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298010 | [
"Ba",
"Hg"
] | [
56,
56,
56,
56,
56,
56,
80,
80
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.400993824005127,
"b": 5.400993824005127,
"c": 12.045598030090332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298036 | [
"Rh",
"Au"
] | [
45,
45,
45,
45,
45,
45,
79,
79
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
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[
0.5,
0.5,
0.5
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] | {
"a": 3.8208279609680176,
"b": 3.8208279609680176,
"c": 7.878163814544678,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rh3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_tsgLGaVZA9s72FYrfNai-AAkSHgv | [
"Nb",
"Pu"
] | [
94,
94,
41,
41,
41,
41,
41,
41
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 4.036645412445068,
"b": 4.036645412445068,
"c": 9.224037170410156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PuNb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298062 | [
"Cl",
"Ge"
] | [
32,
32,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 4.059063911437988,
"b": 4.059063911437988,
"c": 10.120067596435547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GeCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_298077 | [
"H",
"Cd"
] | [
48,
48,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
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0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 2.945266008377075,
"b": 2.945266008377075,
"c": 7.4964599609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CdH3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298091 | [
"Sc",
"Rh"
] | [
21,
21,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 3.8730978965759277,
"b": 3.8730978965759277,
"c": 7.8900861740112305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298103 | [
"S",
"Gd"
] | [
64,
64,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 3.8526060581207275,
"b": 3.8526060581207275,
"c": 10.358657836914062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GdS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_298117 | [
"Ag",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
47,
47
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.730902194976807,
"b": 4.730902194976807,
"c": 10.267552375793457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8fUiEp-8Yag9C5NEU3-R6K-cgWp9 | [
"Eu",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
63,
63
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.585902690887451,
"b": 5.585902690887451,
"c": 11.225383758544922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Eu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298148 | [
"Sc",
"Co"
] | [
21,
21,
21,
21,
21,
21,
27,
27
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.005608081817627,
"b": 4.005608081817627,
"c": 9.559043884277344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Co | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298165 | [
"Ca",
"Ni"
] | [
20,
20,
20,
20,
20,
20,
28,
28
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.734504222869873,
"b": 4.734504222869873,
"c": 10.15375804901123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298175 | [
"Ag",
"Pt"
] | [
47,
47,
47,
47,
47,
47,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.935715913772583,
"b": 3.935715913772583,
"c": 8.266756057739258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298187 | [
"C",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
6,
6
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.4124040603637695,
"b": 4.4124040603637695,
"c": 9.831930160522461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298199 | [
"Ca",
"Tb"
] | [
20,
20,
20,
20,
20,
20,
65,
65
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.396833896636963,
"b": 5.396833896636963,
"c": 10.625716209411621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca3Tb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298210 | [
"N",
"Ge"
] | [
32,
32,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 2.661128044128418,
"b": 2.661128044128418,
"c": 10.568072319030762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GeN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ciwOHj1AAbXvlpq2zbU5eE9YVuCV | [
"Pd",
"Ac"
] | [
89,
89,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 4.2002058029174805,
"b": 4.2002058029174805,
"c": 8.681645393371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcPd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298229 | [
"Zr",
"Te"
] | [
40,
40,
40,
40,
40,
40,
52,
52
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.330081939697266,
"b": 4.330081939697266,
"c": 9.610238075256348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298241 | [
"Mg",
"Cl"
] | [
12,
12,
12,
12,
12,
12,
17,
17
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.279260158538818,
"b": 4.279260158538818,
"c": 10.376423835754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Cl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_298257 | [
"Se",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
34,
34
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.577181816101074,
"b": 4.577181816101074,
"c": 11.42715835571289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Se | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298270 | [
"Zr",
"I"
] | [
40,
40,
40,
40,
40,
40,
53,
53
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.36798620223999,
"b": 4.36798620223999,
"c": 9.669766426086426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_298286 | [
"Si",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9471778869628906,
"b": 3.9471778869628906,
"c": 8.913703918457031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ga3Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298316 | [
"S",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
16,
16
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.1462178230285645,
"b": 4.1462178230285645,
"c": 9.216117858886719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf3S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_298327 | [
"Rh",
"Re"
] | [
75,
75,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.7901899814605713,
"b": 3.7901899814605713,
"c": 7.683539867401123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ReRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298340 | [
"Pm",
"Pa"
] | [
61,
61,
91,
91,
91,
91,
91,
91
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
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0,
0,
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] | {
"a": 4.698153972625732,
"b": 4.698153972625732,
"c": 9.569602012634277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmPa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298353 | [
"In",
"Pb"
] | [
49,
49,
49,
49,
49,
49,
82,
82
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
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"a": 4.50681209564209,
"b": 4.50681209564209,
"c": 9.956241607666016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | In3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_shCbK6XW3moi0SXj4_Zhiw7hCFQI | [
"N",
"Co"
] | [
27,
27,
27,
27,
27,
27,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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] | {
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"b": 3.2466890811920166,
"c": 7.567866325378418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Co3N | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298379 | [
"Nb",
"Th"
] | [
90,
90,
41,
41,
41,
41,
41,
41
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0,
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] | {
"a": 4.107456207275391,
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"c": 10.045328140258789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThNb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298397 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
28,
28
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
0,
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] | {
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"b": 4.3818159103393555,
"c": 10.421706199645996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298410 | [
"Sn",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
50,
50
] | 8 | 2 | [
[
0,
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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"c": 10.332632064819336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pr3Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298421 | [
"Mo",
"Pt"
] | [
42,
42,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
0,
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[
0,
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] | {
"a": 3.8493120670318604,
"b": 3.8493120670318604,
"c": 8.079154014587402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MoPt3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4yuW_G0nCxqKUd7GXdWz7rgUD3C7 | [
"P",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
15,
15
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
0.5,
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[
0,
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[
0,
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[
0.5,
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] | {
"a": 4.6913557052612305,
"b": 4.6913557052612305,
"c": 10.315808296203613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298546 | [
"As",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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[
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[
0,
0,
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[
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] | {
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"b": 3.717519998550415,
"c": 8.956963539123535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mo3As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298557 | [
"Ce",
"Lu"
] | [
58,
58,
71,
71,
71,
71,
71,
71
] | 8 | 2 | [
[
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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"b": 5.003602027893066,
"c": 9.948018074035645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeLu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298573 | [
"N",
"Ce"
] | [
58,
58,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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[
0,
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0,
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] | {
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"b": 3.602881908416748,
"c": 7.650325775146484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_CU4wH4-vA5mvfvL7raEtM9ufN-J- | [
"Eu",
"Ta"
] | [
63,
63,
73,
73,
73,
73,
73,
73
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
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[
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[
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[
0,
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0,
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0.5
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] | {
"a": 4.746435165405273,
"b": 4.746435165405273,
"c": 7.097243309020996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | EuTa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298633 | [
"Pm",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
61,
61
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
0.5,
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0,
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[
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] | {
"a": 5.2001261711120605,
"b": 5.2001261711120605,
"c": 11.036554336547852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Pm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298666 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
8,
8
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
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[
0,
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0
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[
0.5,
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] | {
"a": 3.6195900440216064,
"b": 3.6195900440216064,
"c": 9.556123733520508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_JPCA3zt6yYhG2NFp-x_V5rZjb0Im | [
"Co",
"In"
] | [
49,
49,
49,
49,
49,
49,
27,
27
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
0.5,
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[
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[
0,
0,
0
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[
0.5,
0.5,
0.5
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] | {
"a": 4.281165599822998,
"b": 4.281165599822998,
"c": 8.736790657043457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | In3Co | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298696 | [
"Y",
"Zr"
] | [
39,
39,
39,
39,
39,
39,
40,
40
] | 8 | 2 | [
[
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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[
0,
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0
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[
0.5,
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] | {
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"b": 4.886082172393799,
"c": 9.786111831665039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y3Zr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298712 | [
"Gd",
"Pt"
] | [
64,
64,
64,
64,
64,
64,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
0.5,
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[
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[
0,
0,
0
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[
0.5,
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0.5
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] | {
"a": 4.380313873291016,
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"c": 10.462953567504883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Gd3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298722 | [
"Ce",
"Re"
] | [
58,
58,
58,
58,
58,
58,
75,
75
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
0.5,
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[
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[
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[
0,
0,
0
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[
0.5,
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] | {
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"c": 9.662435531616211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298740 | [
"Mn",
"Cu"
] | [
25,
25,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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[
0,
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[
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] | {
"a": 3.5150558948516846,
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"c": 7.223152160644531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnCu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298754 | [
"Sc",
"Zn"
] | [
21,
21,
21,
21,
21,
21,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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[
0,
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[
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] | {
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"b": 4.30359411239624,
"c": 9.139911651611328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298769 | [
"Sc",
"Se"
] | [
21,
21,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
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[
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[
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[
0,
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[
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0.5
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] | {
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"c": 10.666959762573242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298779 | [
"Sb",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
51,
51
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
0.5,
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0
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[
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[
0,
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[
0,
0,
0
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[
0.5,
0.5,
0.5
]
] | {
"a": 4.533651828765869,
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"c": 10.251070022583008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Lu3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298790 | [
"Rb",
"Dy"
] | [
37,
37,
37,
37,
37,
37,
66,
66
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
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0
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[
0.5,
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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.260818004608154,
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"c": 13.282431602478027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Dy | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298805 | [
"Al",
"Re"
] | [
13,
13,
75,
75,
75,
75,
75,
75
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
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[
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[
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[
0.5,
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0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] | {
"a": 3.952742099761963,
"b": 3.952742099761963,
"c": 7.562632083892822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AlRe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298817 | [
"Mo",
"Te"
] | [
52,
52,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
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[
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[
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0
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[
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"alpha": 90,
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} | 139 | TeMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298831 | [
"Ge",
"Ru"
] | [
32,
32,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
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} | 139 | GeRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298844 | [
"Ti",
"Mn"
] | [
22,
22,
22,
22,
22,
22,
25,
25
] | 8 | 2 | [
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} | 139 | Ti3Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298857 | [
"Ca",
"Ga"
] | [
20,
20,
31,
31,
31,
31,
31,
31
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} | 139 | CaGa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298869 | [
"Al",
"Pd"
] | [
13,
13,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
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} | 139 | AlPd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298883 | [
"Ge",
"Cs"
] | [
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55,
55,
55,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
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} | 225 | CsGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_298991 | [
"Fe",
"Tm"
] | [
69,
69,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
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} | 139 | TmFe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_blf85TxUUh21yDZtWwoRkB4DOv95 | [
"Re",
"Th"
] | [
90,
90,
75,
75,
75,
75,
75,
75
] | 8 | 2 | [
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} | 139 | ThRe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299026 | [
"O",
"Ge"
] | [
32,
32,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
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} | 139 | GeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_299041 | [
"Tm",
"Ir"
] | [
69,
69,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
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} | 139 | TmIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299054 | [
"Tm",
"Pb"
] | [
69,
69,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
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} | 139 | TmPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299066 | [
"Cd",
"In"
] | [
48,
48,
48,
48,
48,
48,
49,
49
] | 8 | 2 | [
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} | 139 | Cd3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299076 | [
"Pb",
"U"
] | [
92,
92,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
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"alpha": 90,
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} | 139 | UPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299089 | [
"Te",
"Pm"
] | [
61,
61,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
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} | 139 | PmTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eWMpsvmbBjAstNdgRFjAK7Q5NpV3 | [
"Pr",
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] | [
59,
59,
59,
59,
59,
59,
92,
92
] | 8 | 2 | [
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} | 139 | Pr3U | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299114 | [
"Pr",
"Eu"
] | [
59,
59,
63,
63,
63,
63,
63,
63
] | 8 | 2 | [
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"alpha": 90,
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} | 139 | PrEu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299129 | [
"Fe",
"Y"
] | [
39,
39,
39,
39,
39,
39,
26,
26
] | 8 | 2 | [
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"alpha": 90,
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} | 139 | Y3Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_QsovC_zk1mudSo6ub8J-cXmbrNY6 | [
"H",
"F"
] | [
1,
1,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
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] | {
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} | 139 | HF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_299157 | [
"Cl",
"Nb"
] | [
41,
41,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
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} | 139 | NbCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_299163 | [
"Ga",
"Os"
] | [
31,
31,
76,
76,
76,
76,
76,
76
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 139 | GaOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_309718 | [
"H",
"Na"
] | [
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11,
11,
11,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 2 | [
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} | 225 | NaH3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299278 | [
"As",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
33,
33
] | 8 | 2 | [
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] | {
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"alpha": 90,
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} | 139 | Pr3As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299288 | [
"K",
"Mn"
] | [
19,
19,
25,
25,
25,
25,
25,
25
] | 8 | 2 | [
[
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] | {
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} | 139 | KMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_zsnzL74cv-oTXCxVHDe3hZ-v6k-u | [
"Li",
"Fe"
] | [
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3,
26,
26,
26,
26,
26,
26
] | 8 | 2 | [
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] | {
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} | 139 | LiFe3 | general_inorganic | true | 2 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_299402 | [
"Mo",
"Tb"
] | [
65,
65,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.8800060749053955,
"b": 3.8800060749053955,
"c": 9.68249797821045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299419 | [
"Be",
"I"
] | [
4,
4,
4,
4,
4,
4,
53,
53
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4702939987182617,
"b": 3.4702939987182617,
"c": 11.199642181396484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_299433 | [
"Sb",
"Ba"
] | [
56,
56,
51,
51,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.8249921798706055,
"b": 4.8249921798706055,
"c": 10.945263862609863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaSb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299461 | [
"Na",
"Er"
] | [
11,
11,
68,
68,
68,
68,
68,
68
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.810450077056885,
"b": 4.810450077056885,
"c": 10.565722465515137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaEr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_299478 | [
"Ni",
"Pm"
] | [
61,
61,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.9503018856048584,
"b": 3.9503018856048584,
"c": 7.659101963043213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmNi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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