mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3 values | is_li_containing bool 2 classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2 classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4 values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:NOMAD_NgaAz2Es3bJuKIFljfDmHZKbyEpW | [
"As",
"Pd"
] | [
33,
33,
33,
33,
33,
33,
46,
46
] | 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": 4.0004072189331055,
"b": 4.0004072189331055,
"c": 8.987507820129395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | As3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301300 | [
"Cr",
"Ce"
] | [
58,
58,
24,
24,
24,
24,
24,
24
] | 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,
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],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.974031925201416,
"b": 3.974031925201416,
"c": 8.012076377868652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeCr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301315 | [
"V",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
23,
23
] | 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": 3.4597220420837402,
"b": 3.4597220420837402,
"c": 7.435654163360596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_K2eTOXCRD4REjY9-uOGLZH5YeQLk | [
"H",
"Rb"
] | [
37,
37,
37,
37,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.149938106536865,
"b": 6.149938106536865,
"c": 6.149938106536865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbH3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301470 | [
"Re",
"Os"
] | [
75,
75,
75,
75,
75,
75,
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": 3.860614061355591,
"b": 3.860614061355591,
"c": 7.816433906555176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301499 | [
"Zr",
"Th"
] | [
90,
90,
40,
40,
40,
40,
40,
40
] | 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": 4.630015850067139,
"b": 4.630015850067139,
"c": 9.406003952026367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThZr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301519 | [
"Dy",
"Ta"
] | [
66,
66,
73,
73,
73,
73,
73,
73
] | 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": 4.230939865112305,
"b": 4.230939865112305,
"c": 9.153402328491211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | DyTa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301536 | [
"Mn",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
25,
25
] | 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": 4.178225994110107,
"b": 4.178225994110107,
"c": 9.635700225830078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pa3Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_QLgw0gwZYWMU8a2P1rWQPjwXYAJJ | [
"Al",
"Y"
] | [
39,
39,
13,
13,
13,
13,
13,
13
] | 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": 4.187604904174805,
"b": 4.187604904174805,
"c": 9.18738079071045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YAl3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301560 | [
"Tc",
"Re"
] | [
75,
75,
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
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.8497679233551025,
"b": 3.8497679233551025,
"c": 7.79288387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ReTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301569 | [
"C",
"Tc"
] | [
43,
43,
6,
6,
6,
6,
6,
6
] | 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": 2.997109889984131,
"b": 2.997109889984131,
"c": 7.622926235198975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TcC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301583 | [
"Fe",
"Lu"
] | [
71,
71,
26,
26,
26,
26,
26,
26
] | 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": 3.755919933319092,
"b": 3.755919933319092,
"c": 8.354228019714355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuFe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301593 | [
"Cl",
"Mn"
] | [
25,
25,
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": 3.9514379501342773,
"b": 3.9514379501342773,
"c": 9.999021530151367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_301617 | [
"Os",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
76,
76
] | 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": 4.830033779144287,
"b": 4.830033779144287,
"c": 10.713990211486816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301634 | [
"Nb",
"Er"
] | [
68,
68,
41,
41,
41,
41,
41,
41
] | 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": 4.099093914031982,
"b": 4.099093914031982,
"c": 9.712395668029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ErNb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301644 | [
"Er",
"Lu"
] | [
68,
68,
68,
68,
68,
68,
71,
71
] | 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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.885983943939209,
"b": 4.885983943939209,
"c": 9.91777229309082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Er3Lu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8FKs3WNCI0DGxYOwbo4jGrHQZIPC | [
"C",
"La"
] | [
57,
57,
6,
6,
6,
6,
6,
6
] | 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": 3.8537909984588623,
"b": 3.8537909984588623,
"c": 6.936495304107666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301656 | [
"F",
"Hf"
] | [
72,
72,
9,
9,
9,
9,
9,
9
] | 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
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.3487560749053955,
"b": 3.3487560749053955,
"c": 6.711569786071777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_301668 | [
"Sb",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
51,
51
] | 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": 4.565968036651611,
"b": 4.565968036651611,
"c": 10.316568374633789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tm3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301696 | [
"Sb",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
51,
51
] | 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": 4.651301860809326,
"b": 4.651301860809326,
"c": 10.04295825958252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301709 | [
"Na",
"As"
] | [
11,
11,
33,
33,
33,
33,
33,
33
] | 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": 4.18710994720459,
"b": 4.18710994720459,
"c": 9.072026252746582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Q4WNYbI_TPyZAkvsfHeVtsOx3yeJ | [
"Te",
"Ir"
] | [
52,
52,
77,
77,
77,
77,
77,
77
] | 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": 4.041275978088379,
"b": 4.041275978088379,
"c": 7.906458377838135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TeIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Gtt_hI2WlXty5TQaz3jhzv9jDY5b | [
"Rh",
"Ac"
] | [
89,
89,
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": 4.166741371154785,
"b": 4.166741371154785,
"c": 8.335977554321289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301759 | [
"Y",
"Hg"
] | [
39,
39,
39,
39,
39,
39,
80,
80
] | 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
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.677566051483154,
"b": 4.677566051483154,
"c": 10.035577774047852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301854 | [
"Ba",
"Ir"
] | [
56,
56,
56,
56,
56,
56,
77,
77
] | 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,
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.083799839019775,
"b": 5.083799839019775,
"c": 10.769131660461426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba3Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301961 | [
"Al",
"P"
] | [
13,
13,
13,
13,
13,
13,
15,
15
] | 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,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9029738903045654,
"b": 3.9029738903045654,
"c": 8.391227722167969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301976 | [
"Nd",
"Ir"
] | [
60,
60,
77,
77,
77,
77,
77,
77
] | 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": 4.094913959503174,
"b": 4.094913959503174,
"c": 8.265547752380371,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NdIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_301995 | [
"Al",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
13,
13
] | 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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[
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0,
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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
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] | {
"a": 4.6594719886779785,
"b": 4.6594719886779785,
"c": 9.751469612121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302010 | [
"Co",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
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,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.088747978210449,
"b": 5.088747978210449,
"c": 10.509710311889648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr3Co | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_qGER4UtnlFyJgeULC_6gPFDizLFO | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
14,
14
] | 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": 4.314173698425293,
"b": 4.314173698425293,
"c": 7.224514484405518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nb3Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_1bkM4hQiycZ6BlcZD44SxphDkL3_ | [
"Mg",
"I"
] | [
12,
12,
53,
53,
53,
53,
53,
53
] | 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": 4.552733421325684,
"b": 4.552733421325684,
"c": 14.089282989501953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_302066 | [
"Sc",
"Cd"
] | [
21,
21,
21,
21,
21,
21,
48,
48
] | 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,
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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": 4.3864240646362305,
"b": 4.3864240646362305,
"c": 9.31347370147705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302078 | [
"N",
"Pd"
] | [
46,
46,
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,
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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": 2.7857160568237305,
"b": 2.7857160568237305,
"c": 10.281085968017578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PdN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302092 | [
"W",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
74,
74
] | 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": 3.890038013458252,
"b": 3.890038013458252,
"c": 7.782663822174072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ir3W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302106 | [
"Nb",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
41,
41
] | 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,
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.742496013641357,
"b": 4.742496013641357,
"c": 9.400165557861328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302123 | [
"Tb",
"Pa"
] | [
65,
65,
65,
65,
65,
65,
91,
91
] | 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": 4.901599884033203,
"b": 4.901599884033203,
"c": 9.977239608764648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Pa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_27C-2oVh6B13cBa--nCigBvwfTDa | [
"O",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
8,
8
] | 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": 4.847865104675293,
"b": 4.847865104675293,
"c": 10.993576049804688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ac3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_302160 | [
"Sc",
"Re"
] | [
21,
21,
21,
21,
21,
21,
75,
75
] | 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": 4.139709949493408,
"b": 4.139709949493408,
"c": 8.935378074645996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sc3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302179 | [
"Cl",
"Gd"
] | [
64,
64,
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,
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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": 4.487701892852783,
"b": 4.487701892852783,
"c": 8.167898178100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GdCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_302196 | [
"Cl",
"I"
] | [
53,
53,
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
],
[
0,
0,
0.5
]
] | {
"a": 3.9653680324554443,
"b": 3.9653680324554443,
"c": 12.38942813873291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ICl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_302229 | [
"Ho",
"Pa"
] | [
67,
67,
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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[
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": 4.672093868255615,
"b": 4.672093868255615,
"c": 9.484330177307129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoPa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302248 | [
"Rh",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
45,
45
] | 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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.007664203643799,
"b": 6.007664203643799,
"c": 9.307953834533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cs3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302263 | [
"Br",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
35,
35
] | 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": 4.061165809631348,
"b": 4.061165809631348,
"c": 7.565676212310791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ir3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_302293 | [
"Mn",
"Bi"
] | [
25,
25,
83,
83,
83,
83,
83,
83
] | 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
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[
0,
0,
0.5
]
] | {
"a": 4.687684059143066,
"b": 4.687684059143066,
"c": 10.257885932922363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnBi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302308 | [
"Dy",
"Au"
] | [
66,
66,
66,
66,
66,
66,
79,
79
] | 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": 4.502255916595459,
"b": 4.502255916595459,
"c": 10.05692195892334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Dy3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302323 | [
"Na",
"Mn"
] | [
11,
11,
11,
11,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.75
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[
0,
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0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 5.75386905670166,
"b": 5.75386905670166,
"c": 5.75386905670166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_138nhA_lunrx5hN6qQoN9Lo7C8n7 | [
"Se",
"U"
] | [
92,
92,
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
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
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"b": 4.1262993812561035,
"c": 9.990808486938477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | USe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302445 | [
"Tc",
"Pb"
] | [
43,
43,
43,
43,
43,
43,
82,
82
] | 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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[
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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,
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0.5
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] | {
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"b": 3.890899896621704,
"c": 8.625661849975586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tc3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302460 | [
"V",
"Co"
] | [
23,
23,
23,
23,
23,
23,
27,
27
] | 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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] | {
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"c": 8.329939842224121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | V3Co | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302474 | [
"Eu",
"Tb"
] | [
65,
65,
63,
63,
63,
63,
63,
63
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
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[
0,
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[
0,
0,
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] | {
"a": 5.346394062042236,
"b": 5.346394062042236,
"c": 11.017868041992188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbEu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302488 | [
"V",
"Rb"
] | [
37,
37,
37,
37,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 16 | 2 | [
[
0,
0,
0
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[
0,
0.5,
0.5
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[
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0,
0.5
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[
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[
... | {
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"c": 6.801498889923096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbV3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302586 | [
"Li",
"Mo"
] | [
3,
3,
42,
42,
42,
42,
42,
42
] | 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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] | {
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"b": 3.755836009979248,
"c": 8.491986274719238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiMo3 | general_inorganic | true | 2 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_302617 | [
"Cu",
"Hg"
] | [
29,
29,
80,
80,
80,
80,
80,
80
] | 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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[
0,
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0.75
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[
0,
0,
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] | {
"a": 4.292541980743408,
"b": 4.292541980743408,
"c": 8.906534194946289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302635 | [
"Dy",
"Tm"
] | [
66,
66,
69,
69,
69,
69,
69,
69
] | 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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[
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[
0,
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0.75
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[
0,
0,
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] | {
"a": 4.91399621963501,
"b": 4.91399621963501,
"c": 9.897348403930664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | DyTm3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302649 | [
"Er",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
68,
68
] | 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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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 5.173903942108154,
"b": 5.173903942108154,
"c": 10.861186027526855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Er | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302662 | [
"Sc",
"Re"
] | [
21,
21,
75,
75,
75,
75,
75,
75
] | 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,
0.5,
0.75
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[
0,
0,
0.5
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] | {
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"b": 3.8448400497436523,
"c": 8.514049530029297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScRe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302716 | [
"K",
"Er"
] | [
19,
19,
68,
68,
68,
68,
68,
68
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
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[
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[
0.5,
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] | {
"a": 5.121111869812012,
"b": 5.121111869812012,
"c": 10.630784034729004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KEr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_N65dBPJna7Hmuycjv9bdQEz7qZ8s | [
"Se",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
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,
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[
0,
0,
0
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[
0.5,
0.5,
0.5
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] | {
"a": 4.669478893280029,
"b": 4.669478893280029,
"c": 10.571962356567383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Se | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_D7qrsQ-AUe-YM3o_ehoeMtpu3B5z | [
"Cu",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
29,
29
] | 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,
0,
0
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[
0.5,
0.5,
0.5
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] | {
"a": 4.00391149520874,
"b": 4.00391149520874,
"c": 8.516765594482422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cd3Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302752 | [
"Yb",
"Hg"
] | [
70,
70,
70,
70,
70,
70,
80,
80
] | 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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[
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[
0,
0,
0
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[
0.5,
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0.5
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] | {
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"b": 4.828695774078369,
"c": 10.414815902709961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302768 | [
"Mg",
"Ir"
] | [
12,
12,
12,
12,
12,
12,
77,
77
] | 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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[
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[
0,
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[
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] | {
"a": 4.160264015197754,
"b": 4.160264015197754,
"c": 7.909977912902832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_s4t2dWFJ_uVR3FLMlpFkola1UEEN | [
"H",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
1,
1
] | 8 | 2 | [
[
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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[
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[
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[
0,
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[
0,
0,
0
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[
0.5,
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0.5
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] | {
"a": 3.70898699760437,
"b": 3.70898699760437,
"c": 8.229046821594238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302808 | [
"K",
"In"
] | [
19,
19,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
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[
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[
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 5.171596050262451,
"b": 5.171596050262451,
"c": 8.83105754852295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KIn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302824 | [
"Mn",
"W"
] | [
25,
25,
74,
74,
74,
74,
74,
74
] | 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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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] | {
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"b": 3.7703781127929688,
"c": 8.608161926269531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302842 | [
"Os",
"Pb"
] | [
76,
76,
82,
82,
82,
82,
82,
82
] | 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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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] | {
"a": 4.847998142242432,
"b": 4.847998142242432,
"c": 8.168953895568848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | OsPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302855 | [
"Ho",
"Hf"
] | [
67,
67,
67,
67,
67,
67,
72,
72
] | 8 | 2 | [
[
0,
0.5,
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[
0.5,
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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": 4.817220211029053,
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"c": 9.644519805908203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Hf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302868 | [
"Ca",
"Nd"
] | [
20,
20,
20,
20,
20,
20,
60,
60
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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[
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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": 10.872881889343262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca3Nd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302882 | [
"Re",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
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,
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[
0,
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0
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[
0.5,
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] | {
"a": 4.323465824127197,
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"c": 9.247008323669434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302896 | [
"Cu",
"Hg"
] | [
29,
29,
29,
29,
29,
29,
80,
80
] | 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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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
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"c": 7.803175926208496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cu3Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302921 | [
"Ho",
"Os"
] | [
67,
67,
76,
76,
76,
76,
76,
76
] | 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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[
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[
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
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"c": 8.207216262817383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302934 | [
"Fe",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
26,
26
] | 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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[
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
]
] | {
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"beta": 90,
"gamma": 90
} | 139 | Pm3Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302946 | [
"Cd",
"Tm"
] | [
69,
69,
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": 4.411300182342529,
"b": 4.411300182342529,
"c": 8.799668312072754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302958 | [
"Cr",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
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": 4.7235918045043945,
"b": 4.7235918045043945,
"c": 9.70214557647705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_302988 | [
"Zn",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
30,
30
] | 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": 5.280767917633057,
"b": 5.280767917633057,
"c": 11.473715782165527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303000 | [
"Mo",
"Pd"
] | [
42,
42,
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": 3.813961982727051,
"b": 3.813961982727051,
"c": 8.033408164978027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MoPd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_UBnrStJKWObphffvjaoNbu_WUcLp | [
"S",
"I"
] | [
16,
16,
16,
16,
16,
16,
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": 3.682788848876953,
"b": 3.682788848876953,
"c": 14.026302337646484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | S3I | general_inorganic | false | null | null | null | null | null | [
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_303032 | [
"Be",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
4,
4
] | 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": 4.988011837005615,
"b": 4.988011837005615,
"c": 9.911775588989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Eu3Be | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303039 | [
"Be",
"Na"
] | [
11,
11,
4,
4,
4,
4,
4,
4
] | 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": 3.949713945388794,
"b": 3.949713945388794,
"c": 5.921048164367676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaBe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303069 | [
"P",
"La"
] | [
57,
57,
57,
57,
57,
57,
15,
15
] | 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": 4.661436080932617,
"b": 4.661436080932617,
"c": 10.101240158081055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303076 | [
"Sn",
"Sb"
] | [
50,
50,
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
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.518040180206299,
"b": 4.518040180206299,
"c": 10.806404113769531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SnSb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_TUMDSYgcJ_jRTH__wxuWEdqJXOJV | [
"Ga",
"La"
] | [
57,
57,
57,
57,
57,
57,
31,
31
] | 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": 4.8497819900512695,
"b": 4.8497819900512695,
"c": 10.109752655029297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303105 | [
"La",
"Tl"
] | [
57,
57,
81,
81,
81,
81,
81,
81
] | 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": 4.6814398765563965,
"b": 4.6814398765563965,
"c": 10.023679733276367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaTl3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303121 | [
"Ho",
"Hg"
] | [
67,
67,
80,
80,
80,
80,
80,
80
] | 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
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.416411876678467,
"b": 4.416411876678467,
"c": 9.354071617126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303137 | [
"N",
"Ho"
] | [
67,
67,
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
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.293492078781128,
"b": 3.293492078781128,
"c": 7.71821403503418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HoN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303166 | [
"In",
"Os"
] | [
49,
49,
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
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.9099700450897217,
"b": 3.9099700450897217,
"c": 8.098943710327148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | InOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303200 | [
"Rh",
"Os"
] | [
76,
76,
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": 3.7716739177703857,
"b": 3.7716739177703857,
"c": 7.6904520988464355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | OsRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303215 | [
"Ca",
"Hg"
] | [
20,
20,
80,
80,
80,
80,
80,
80
] | 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": 4.4743499755859375,
"b": 4.4743499755859375,
"c": 9.558958053588867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303228 | [
"Ni",
"Pd"
] | [
28,
28,
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
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.8083701133728027,
"b": 3.8083701133728027,
"c": 7.8689398765563965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NiPd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303244 | [
"Hf",
"U"
] | [
72,
72,
92,
92,
92,
92,
92,
92
] | 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": 4.275506019592285,
"b": 4.275506019592285,
"c": 9.490743637084961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfU3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303263 | [
"F",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
9,
9
] | 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": 3.91605806350708,
"b": 3.91605806350708,
"c": 8.266989707946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag3F | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_303393 | [
"Te",
"Tl"
] | [
81,
81,
52,
52,
52,
52,
52,
52
] | 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": 4.5807881355285645,
"b": 4.5807881355285645,
"c": 11.406169891357422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TlTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303409 | [
"Br",
"Ac"
] | [
89,
89,
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": 4.959291934967041,
"b": 4.959291934967041,
"c": 9.08810806274414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_303423 | [
"K",
"Sc"
] | [
19,
19,
19,
19,
19,
19,
21,
21
] | 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": 5.7882819175720215,
"b": 5.7882819175720215,
"c": 12.70506763458252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303452 | [
"B",
"Zr"
] | [
40,
40,
5,
5,
5,
5,
5,
5
] | 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": 3.2721099853515625,
"b": 3.2721099853515625,
"c": 7.778672218322754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_zS4bKZCt63n3GqOEkTpWLTzX3luH | [
"Zn",
"I"
] | [
30,
30,
30,
30,
30,
30,
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": 4.010813236236572,
"b": 4.010813236236572,
"c": 10.32396125793457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_EA_w8b-r0J1cx2e1iVoIu9lUlSML | [
"P",
"Te"
] | [
52,
52,
52,
52,
52,
52,
15,
15
] | 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": 4.073081970214844,
"b": 4.073081970214844,
"c": 16.196542739868164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Te3P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303491 | [
"Tc",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
43,
43
] | 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": 4.758644104003906,
"b": 4.758644104003906,
"c": 8.113123893737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tm3Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303504 | [
"Cr",
"Cu"
] | [
24,
24,
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
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.5576701164245605,
"b": 3.5576701164245605,
"c": 7.446722030639648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CrCu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303518 | [
"Fe",
"Re"
] | [
26,
26,
75,
75,
75,
75,
75,
75
] | 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": 3.8267619609832764,
"b": 3.8267619609832764,
"c": 7.58585786819458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | FeRe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_303532 | [
"Sc",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
21,
21
] | 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": 4.414514064788818,
"b": 4.414514064788818,
"c": 9.060833930969238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf3Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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