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_303547 | [
"Y",
"Tc"
] | [
39,
39,
43,
43,
43,
43,
43,
43
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
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0.5,
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0,
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.942837953567505,
"b": 3.942837953567505,
"c": 8.782560348510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303559 | [
"Zn",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
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0,
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[
0,
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.4754958152771,
"b": 4.4754958152771,
"c": 8.966609954833984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pa3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303571 | [
"Zn",
"Y"
] | [
39,
39,
39,
39,
39,
39,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
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0,
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],
[
0,
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0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.661777973175049,
"b": 4.661777973175049,
"c": 9.813267707824707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303582 | [
"V",
"Ir"
] | [
23,
23,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
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0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.802112102508545,
"b": 3.802112102508545,
"c": 7.634367942810059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_BVRIlir18qNqum97dXfsOaOyJBlV | [
"C",
"Br"
] | [
6,
6,
35,
35,
35,
35,
35,
35
] | 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": 3.8111817836761475,
"b": 3.8111817836761475,
"c": 14.755390167236328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_303610 | [
"Zn",
"Tc"
] | [
30,
30,
43,
43,
43,
43,
43,
43
] | 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": 3.74330997467041,
"b": 3.74330997467041,
"c": 8.197270393371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303638 | [
"As",
"In"
] | [
49,
49,
49,
49,
49,
49,
33,
33
] | 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
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.388882160186768,
"b": 4.388882160186768,
"c": 9.72568416595459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | In3As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303648 | [
"Co",
"Ta"
] | [
73,
73,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
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
]
] | {
"a": 3.6386470794677734,
"b": 3.6386470794677734,
"c": 7.345515727996826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaCo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303662 | [
"As",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
33,
33
] | 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": 4.536717891693115,
"b": 4.536717891693115,
"c": 9.73192024230957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303677 | [
"Rh",
"Pa"
] | [
91,
91,
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
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.075908184051514,
"b": 4.075908184051514,
"c": 8.04067611694336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PaRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303706 | [
"Sc",
"Er"
] | [
68,
68,
21,
21,
21,
21,
21,
21
] | 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": 4.491203784942627,
"b": 4.491203784942627,
"c": 9.486687660217285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErSc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303754 | [
"O",
"Si"
] | [
14,
14,
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": 2.7694880962371826,
"b": 2.7694880962371826,
"c": 8.4033203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:NOMAD_B6ajMdBfNe9hVBPpaOFg97_OKbs- | [
"Cu",
"Br"
] | [
29,
29,
35,
35,
35,
35,
35,
35
] | 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": 3.8958733081817627,
"b": 3.8958733081817627,
"c": 12.551281929016113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_303798 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
23,
23,
83,
83
] | 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": 3.922247886657715,
"b": 3.922247886657715,
"c": 8.274703979492188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | V3Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303811 | [
"Mn",
"La"
] | [
57,
57,
25,
25,
25,
25,
25,
25
] | 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": 4.12460994720459,
"b": 4.12460994720459,
"c": 7.550159931182861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303824 | [
"Tc",
"Tl"
] | [
81,
81,
43,
43,
43,
43,
43,
43
] | 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
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.8720879554748535,
"b": 3.8720879554748535,
"c": 8.523433685302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TlTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303835 | [
"V",
"Zn"
] | [
23,
23,
30,
30,
30,
30,
30,
30
] | 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
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[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.735909938812256,
"b": 3.735909938812256,
"c": 8.119939804077148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VZn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303848 | [
"Ba",
"Nd"
] | [
56,
56,
60,
60,
60,
60,
60,
60
] | 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
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.363451957702637,
"b": 5.363451957702637,
"c": 10.796609878540039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BaNd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303862 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
83,
83
] | 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": 4.407249927520752,
"b": 4.407249927520752,
"c": 9.603675842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303873 | [
"Pd",
"I"
] | [
46,
46,
53,
53,
53,
53,
53,
53
] | 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": 4.294134140014648,
"b": 4.294134140014648,
"c": 13.175268173217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PdI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_303880 | [
"In",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
49,
49
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
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],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.70074987411499,
"b": 4.70074987411499,
"c": 10.014650344848633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303891 | [
"Sr",
"Ce"
] | [
38,
38,
38,
38,
38,
38,
58,
58
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
0.5,
0.5,
0
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[
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[
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],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.752324104309082,
"b": 5.752324104309082,
"c": 11.67496395111084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr3Ce | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303903 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
32,
32
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
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[
0.5,
0.5,
0
],
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[
0,
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.726987838745117,
"b": 4.726987838745117,
"c": 10.100110054016113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_jbSnk5hUoGwq0BMBUEek4LWzLVP4 | [
"Cd",
"Pa"
] | [
91,
91,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.455819129943848,
"b": 4.455819129943848,
"c": 8.902719497680664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PaCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303925 | [
"Zn",
"Ac"
] | [
89,
89,
30,
30,
30,
30,
30,
30
] | 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": 4.5527119636535645,
"b": 4.5527119636535645,
"c": 8.178932189941406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcZn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303935 | [
"Tc",
"Ta"
] | [
73,
73,
43,
43,
43,
43,
43,
43
] | 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
],
[
0,
0,
0.5
]
] | {
"a": 3.900278091430664,
"b": 3.900278091430664,
"c": 8.039925575256348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303948 | [
"Te",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
52,
52
] | 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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.336495876312256,
"b": 4.336495876312256,
"c": 9.311668395996094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf3Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303956 | [
"Cl",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
17,
17
] | 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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3806419372558594,
"b": 3.3806419372558594,
"c": 8.897157669067383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cr3Cl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_puIYR30oZ6T6O4rErtqHUC5K9xfc | [
"C",
"U"
] | [
92,
92,
92,
92,
92,
92,
6,
6
] | 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": 4.098628044128418,
"b": 4.098628044128418,
"c": 7.774259090423584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | U3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_MiG8tkUqPvsIHdAb87hrxzlmZAKh | [
"H",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
1,
1
] | 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": 5.10545015335083,
"b": 5.10545015335083,
"c": 11.443525314331055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304019 | [
"Rb",
"Ru"
] | [
37,
37,
37,
37,
37,
37,
44,
44
] | 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": 5.937230110168457,
"b": 5.937230110168457,
"c": 10.281233787536621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2QNM9PvFH-Hml1PwuLMN4S2AgWbP | [
"P",
"Co"
] | [
27,
27,
15,
15,
15,
15,
15,
15
] | 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": 3.9584033489227295,
"b": 3.9584033489227295,
"c": 6.461071968078613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CoP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304058 | [
"Na",
"Os"
] | [
11,
11,
76,
76,
76,
76,
76,
76
] | 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
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[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.9758799076080322,
"b": 3.9758799076080322,
"c": 7.487768173217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_g2FSICZy4MQMMZNGpDDb9bMcXn4x | [
"Fe",
"Cu"
] | [
26,
26,
29,
29,
29,
29,
29,
29
] | 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
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 3.5767717361450195,
"b": 3.5767717361450195,
"c": 7.323991298675537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | FeCu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304078 | [
"Mn",
"Sr"
] | [
38,
38,
38,
38,
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
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[
0.25,
0.75,
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[
0.25,
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[
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[
0.25,
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[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.132014274597168,
"b": 6.132014274597168,
"c": 6.132014274597168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SrMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304189 | [
"Br",
"Pa"
] | [
91,
91,
35,
35,
35,
35,
35,
35
] | 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
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.781688213348389,
"b": 4.781688213348389,
"c": 8.969386100769043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PaBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_304202 | [
"Sc",
"Cu"
] | [
21,
21,
21,
21,
21,
21,
29,
29
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
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": 4.146912097930908,
"b": 4.146912097930908,
"c": 9.409704208374023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304210 | [
"Te",
"Th"
] | [
90,
90,
52,
52,
52,
52,
52,
52
] | 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
],
[
0,
0,
0.5
]
] | {
"a": 4.6315999031066895,
"b": 4.6315999031066895,
"c": 10.761517524719238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304224 | [
"Mn",
"Ag"
] | [
25,
25,
47,
47,
47,
47,
47,
47
] | 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,
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0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.956307888031006,
"b": 3.956307888031006,
"c": 8.357020378112793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnAg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304238 | [
"Br",
"Pb"
] | [
82,
82,
35,
35,
35,
35,
35,
35
] | 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
],
[
0,
0,
0.5
]
] | {
"a": 4.504859924316406,
"b": 4.504859924316406,
"c": 10.823101997375488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PbBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_304248 | [
"Y",
"Hf"
] | [
39,
39,
39,
39,
39,
39,
72,
72
] | 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,
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[
0,
0.5,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.865332126617432,
"b": 4.865332126617432,
"c": 9.748302459716797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y3Hf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304261 | [
"P",
"Pr"
] | [
59,
59,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 4.02692985534668,
"b": 4.02692985534668,
"c": 9.644515991210938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PrP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304273 | [
"P",
"Os"
] | [
15,
15,
76,
76,
76,
76,
76,
76
] | 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
],
[
0,
0,
0.5
]
] | {
"a": 3.858705997467041,
"b": 3.858705997467041,
"c": 7.475637912750244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | POs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304285 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
34,
34
] | 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,
0.5,
0.75
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.771975994110107,
"b": 4.771975994110107,
"c": 10.750787734985352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Se | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304296 | [
"Rh",
"Bi"
] | [
83,
83,
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
],
[
0,
0,
0.5
]
] | {
"a": 4.072103977203369,
"b": 4.072103977203369,
"c": 7.838354110717773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BiRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304311 | [
"Nb",
"Hf"
] | [
72,
72,
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
],
[
0,
0,
0.5
]
] | {
"a": 3.970168113708496,
"b": 3.970168113708496,
"c": 9.803279876708984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfNb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304323 | [
"Ga",
"La"
] | [
57,
57,
31,
31,
31,
31,
31,
31
] | 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
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.409396171569824,
"b": 4.409396171569824,
"c": 9.119283676147461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaGa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304340 | [
"Cr",
"Er"
] | [
68,
68,
68,
68,
68,
68,
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": 4.689757823944092,
"b": 4.689757823944092,
"c": 9.449981689453125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Er3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304352 | [
"Tl",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
81,
81
] | 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": 4.545961856842041,
"b": 4.545961856842041,
"c": 9.277077674865723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pu3Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304360 | [
"Li",
"Th"
] | [
3,
3,
3,
3,
3,
3,
90,
90
] | 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": 4.3309102058410645,
"b": 4.3309102058410645,
"c": 9.112850189208984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Th | general_inorganic | true | 6 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_304397 | [
"Sn",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
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": 5.016203880310059,
"b": 5.016203880310059,
"c": 9.513216018676758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304416 | [
"Sr",
"Pb"
] | [
38,
82
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.106675148010254,
"b": 4.106675148010254,
"c": 4.106675148010254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304426 | [
"As",
"Se"
] | [
33,
34
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3981881141662598,
"b": 3.3981881141662598,
"c": 3.3981881141662598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AsSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304436 | [
"C",
"I"
] | [
6,
53
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.287156105041504,
"b": 3.287156105041504,
"c": 3.287156105041504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CI | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_304446 | [
"V",
"In"
] | [
23,
49
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3346540927886963,
"b": 3.3346540927886963,
"c": 3.3346540927886963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304463 | [
"Rb",
"Sn"
] | [
37,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.306509017944336,
"b": 4.306509017944336,
"c": 4.306509017944336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_b6oxeAuOEF9Du5uUnI8fGmBUu4UM | [
"Si",
"Tc"
] | [
14,
43
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9712657928466797,
"b": 2.9712657928466797,
"c": 2.9712657928466797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304491 | [
"N",
"O"
] | [
7,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.428644895553589,
"b": 2.428644895553589,
"c": 2.428644895553589,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_304508 | [
"Rb",
"Zr"
] | [
37,
40
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.148468971252441,
"b": 4.148468971252441,
"c": 4.148468971252441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbZr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304519 | [
"Sn",
"Re"
] | [
75,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.27170991897583,
"b": 3.27170991897583,
"c": 3.27170991897583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_AtDzMnP4zWYy8os1DxdIFTkZ8_ay | [
"Pb",
"Ac"
] | [
89,
82
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.14199686050415,
"b": 4.14199686050415,
"c": 4.14199686050415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1222057 | [
"Ti",
"Te"
] | [
22,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.414989471435547,
"b": 3.414989471435547,
"c": 3.414989471435547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304572 | [
"Zn",
"Se"
] | [
30,
34
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.34458589553833,
"b": 3.34458589553833,
"c": 3.34458589553833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304585 | [
"Ni",
"Th"
] | [
90,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.505568027496338,
"b": 3.505568027496338,
"c": 3.505568027496338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304604 | [
"Ca",
"Pt"
] | [
20,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4798569679260254,
"b": 3.4798569679260254,
"c": 3.4798569679260254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304625 | [
"S",
"Ru"
] | [
44,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9894158840179443,
"b": 2.9894158840179443,
"c": 2.9894158840179443,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RuS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_V2ivF7O8i5bCzb-2-arNnqh8BUK7 | [
"Sn",
"Ac"
] | [
89,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.089970588684082,
"b": 4.089970588684082,
"c": 4.089970588684082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_mBbJVyR76Kv2MEl9XwV2igtw0uf6 | [
"Be",
"Pr"
] | [
59,
4
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.555198907852173,
"b": 3.555198907852173,
"c": 3.555198907852173,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrBe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FPHJ3mP9nm8ZoSCVGe6JxS4ieI7s | [
"Fe",
"Er"
] | [
68,
26
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.341967821121216,
"b": 3.341967821121216,
"c": 3.341967821121216,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-8KwLzfKpaU3YLKYfZhl72j6mTEE | [
"C",
"Pu"
] | [
94,
6
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.999556303024292,
"b": 2.999556303024292,
"c": 2.999556303024292,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuC | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304749 | [
"Mn",
"Ba"
] | [
56,
25
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.049674987792969,
"b": 4.049674987792969,
"c": 4.049674987792969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaMn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_9C8MDGTKEJX6imhtLz5SW4Amjces | [
"Rb",
"Tc"
] | [
37,
43
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.172898769378662,
"b": 4.172898769378662,
"c": 4.172898769378662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304781 | [
"H",
"Li"
] | [
3,
1
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.4205920696258545,
"b": 2.4205920696258545,
"c": 2.4205920696258545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiH | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_304800 | [
"S",
"Gd"
] | [
64,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.428030014038086,
"b": 3.428030014038086,
"c": 3.428030014038086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_304824 | [
"Rh",
"Eu"
] | [
63,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.431126117706299,
"b": 3.431126117706299,
"c": 3.431126117706299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304841 | [
"Nb",
"Sn"
] | [
41,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.413309097290039,
"b": 3.413309097290039,
"c": 3.413309097290039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304854 | [
"Pt",
"Pb"
] | [
78,
82
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4965200424194336,
"b": 3.4965200424194336,
"c": 3.4965200424194336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PtPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304871 | [
"Ge",
"Re"
] | [
75,
32
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.072071075439453,
"b": 3.072071075439453,
"c": 3.072071075439453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4w55q1icIlAFdZY43xT7vZ9AGLKW | [
"S",
"Cd"
] | [
48,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.401690721511841,
"b": 3.401690721511841,
"c": 3.401690721511841,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_304905 | [
"Co",
"La"
] | [
57,
27
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4838409423828125,
"b": 3.4838409423828125,
"c": 3.4838409423828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304926 | [
"Ge",
"Tb"
] | [
65,
32
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5989670753479004,
"b": 3.5989670753479004,
"c": 3.5989670753479004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_304944 | [
"Fe",
"Ir"
] | [
26,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.004917621612549,
"b": 3.004917621612549,
"c": 3.004917621612549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_y7cyZFbcPCUn7mj51G0pmCMS8G1D | [
"Cl",
"Ir"
] | [
77,
17
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.140338659286499,
"b": 3.140338659286499,
"c": 3.140338659286499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | IrCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_304990 | [
"Ga",
"Pa"
] | [
91,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.543562889099121,
"b": 3.543562889099121,
"c": 3.543562889099121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ZzRMCUyU1F5MELwxN3KGZblxE38i | [
"Ba",
"Bi"
] | [
56,
83
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.324697494506836,
"b": 4.324697494506836,
"c": 4.324697494506836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305022 | [
"Na",
"Ba"
] | [
56,
11
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.623478889465332,
"b": 4.623478889465332,
"c": 4.623478889465332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaNa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305038 | [
"Mn",
"Mo"
] | [
25,
42
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.003058910369873,
"b": 3.003058910369873,
"c": 3.003058910369873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305056 | [
"Ho",
"Ta"
] | [
67,
73
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5770070552825928,
"b": 3.5770070552825928,
"c": 3.5770070552825928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoTa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305075 | [
"Mn",
"Pb"
] | [
25,
82
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5293209552764893,
"b": 3.5293209552764893,
"c": 3.5293209552764893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_pj5Kw4eEEGkF_URSWJI1xWX0fQRN | [
"Pd",
"Np"
] | [
93,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4280247688293457,
"b": 3.4280247688293457,
"c": 3.4280247688293457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305112 | [
"F",
"Co"
] | [
27,
9
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.722317934036255,
"b": 2.722317934036255,
"c": 2.722317934036255,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_305130 | [
"Mn",
"Fe"
] | [
25,
26
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7974610328674316,
"b": 2.7974610328674316,
"c": 2.7974610328674316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305143 | [
"Ge",
"Eu"
] | [
63,
32
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6908750534057617,
"b": 3.6908750534057617,
"c": 3.6908750534057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305164 | [
"Fe",
"Eu"
] | [
63,
26
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4962680339813232,
"b": 3.4962680339813232,
"c": 3.4962680339813232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_txvlniDq9OFVyH2LTlIII-c5hPsx | [
"Re",
"Ac"
] | [
89,
75
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7183926105499268,
"b": 3.7183926105499268,
"c": 3.7183926105499268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305193 | [
"Li",
"Sn"
] | [
3,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.414034128189087,
"b": 3.414034128189087,
"c": 3.414034128189087,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiSn | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_305203 | [
"I",
"Eu"
] | [
63,
53
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9396579265594482,
"b": 3.9396579265594482,
"c": 3.9396579265594482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuI | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_305221 | [
"F",
"Eu"
] | [
63,
9
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.980027914047241,
"b": 2.980027914047241,
"c": 2.980027914047241,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_MsxdDrKaRp4PiAae5p3HCjMSIJUB | [
"Pr",
"U"
] | [
59,
92
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.941574811935425,
"b": 3.941574811935425,
"c": 3.941574811935425,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrU | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305255 | [
"Y",
"Bi"
] | [
39,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.883928060531616,
"b": 3.883928060531616,
"c": 3.883928060531616,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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