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_476591 | [
"Mn",
"Ag",
"Lu"
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} | 225 | Lu2MnAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_yW75r6PBamKypr4qWa-OlaH6IzDv | [
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] | {
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"alpha": 90,
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} | 225 | Lu2BiPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476619 | [
"Ni",
"Nb",
"Lu"
] | [
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71,
71,
71,
71,
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71,
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28,
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"alpha": 90,
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} | 225 | Lu2NbNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-pfCq3E6-ZOjuGHAKDNodLF8EALL | [
"Lu",
"Re",
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] | {
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"alpha": 90,
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} | 225 | Lu2NpRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476646 | [
"Mo",
"Gd",
"Lu"
] | [
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64,
64,
64,
71,
71,
71,
71,
71,
71,
71,
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42,
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | GdLu2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476659 | [
"B",
"Sc",
"Os"
] | [
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21,
21,
21,
5,
5,
5,
5,
5,
5,
5,
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76,
76,
76,
76
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | ScB2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476676 | [
"B",
"Rh",
"Re"
] | [
75,
75,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | ReB2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476693 | [
"B",
"Mg",
"V"
] | [
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12,
12,
12,
23,
23,
23,
23,
5,
5,
5,
5,
5,
5,
5,
5
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] | {
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"alpha": 90,
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} | 225 | MgVB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Keo30ml_6-9bnewFg9NReiDSDl1P | [
"B",
"Sb",
"Er"
] | [
68,
68,
68,
68,
5,
5,
5,
5,
5,
5,
5,
5,
51,
51,
51,
51
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"alpha": 90,
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} | 225 | ErB2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476726 | [
"B",
"Rb",
"Zr"
] | [
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37,
37,
37,
40,
40,
40,
40,
5,
5,
5,
5,
5,
5,
5,
5
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] | {
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"alpha": 90,
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} | 225 | RbZrB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FJOpcsRY3K2QV9Pr0WXYkQ19vfhF | [
"B",
"Te",
"Pm"
] | [
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61,
61,
61,
5,
5,
5,
5,
5,
5,
5,
5,
52,
52,
52,
52
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] | {
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"alpha": 90,
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} | 225 | PmB2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_RMTzY0C80xeYNiRAxuFqAm0u7J5Q | [
"B",
"Y",
"Sm"
] | [
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62,
62,
62,
39,
39,
39,
39,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | SmYB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ADUUv9SxKTpAlsCTqoX9egA3sWHO | [
"B",
"As",
"Eu"
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63,
63,
63,
5,
5,
5,
5,
5,
5,
5,
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33,
33,
33,
33
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"alpha": 90,
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} | 225 | EuB2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476779 | [
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5,
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5,
5,
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] | {
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"alpha": 90,
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} | 225 | NiB2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_476792 | [
"B",
"Rb",
"Lu"
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71,
71,
71,
71,
5,
5,
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5,
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tar:OQMD_476897 | [
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tar:OQMD_476935 | [
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tar:OQMD_476950 | [
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tar:OQMD_476968 | [
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tar:OQMD_476981 | [
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tar:OQMD_477012 | [
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tar:OQMD_477152 | [
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tar:OQMD_477165 | [
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tar:OQMD_477209 | [
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tar:OQMD_477256 | [
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tar:OQMD_477297 | [
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tar:OQMD_477312 | [
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tar:OQMD_477326 | [
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tar:NOMAD_DPGHsGJ28HrrhNjRlReNO7UzBUrZ | [
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tar:OQMD_477357 | [
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tar:OQMD_477373 | [
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tar:NOMAD_OCFL7CuLRKH5bCdvlrqf_8mszbcx | [
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tar:NOMAD_X4gUrPUlADqt42FxkIBi-lgfRVcZ | [
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tar:OQMD_477421 | [
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tar:OQMD_477439 | [
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tar:OQMD_477453 | [
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tar:NOMAD_A2CCSmQ-eoVnK6eSRvYM4bfDn6K9 | [
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tar:OQMD_477547 | [
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tar:OQMD_477564 | [
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tar:OQMD_477580 | [
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tar:OQMD_477595 | [
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tar:OQMD_477606 | [
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tar:OQMD_477624 | [
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tar:OQMD_477642 | [
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tar:OQMD_477663 | [
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tar:OQMD_477680 | [
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tar:OQMD_477794 | [
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tar:OQMD_477810 | [
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tar:OQMD_477886 | [
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tar:NOMAD_xRzvQD-nnDbqimzJ1jAYQp3O0cXZ | [
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"a": 6.076133728027344,
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"c": 6.076133728027344,
"alpha": 90,
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"gamma": 90
} | 225 | SmB2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_477930 | [
"B",
"Yb",
"Ta"
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70,
73,
73,
73,
73,
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5,
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5,
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"alpha": 90,
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} | 225 | YbTaB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_477945 | [
"B",
"Cd",
"Pb"
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48,
48,
48,
5,
5,
5,
5,
5,
5,
5,
5,
82,
82,
82,
82
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"c": 6.492693901062012,
"alpha": 90,
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} | 225 | CdB2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_477958 | [
"B",
"Sr",
"Ba"
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56,
56,
56,
38,
38,
38,
38,
5,
5,
5,
5,
5,
5,
5,
5
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] | {
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"alpha": 90,
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} | 225 | BaSrB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_477973 | [
"B",
"As",
"Nb"
] | [
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
5,
5,
33,
33,
33,
33
] | 16 | 3 | [
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] | {
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"c": 5.827012062072754,
"alpha": 90,
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} | 225 | NbB2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_OvKZ_e8MSMAPiO9dUBwrCIomDXPI | [
"B",
"Sb",
"Gd"
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64,
64,
64,
5,
5,
5,
5,
5,
5,
5,
5,
51,
51,
51,
51
] | 16 | 3 | [
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] | {
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} | 225 | GdB2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_478004 | [
"B",
"Zn",
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] | [
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81,
81,
81,
30,
30,
30,
30,
5,
5,
5,
5,
5,
5,
5,
5
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"alpha": 90,
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} | 225 | TlZnB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_478019 | [
"B",
"Al",
"Tc"
] | [
13,
13,
13,
13,
43,
43,
43,
43,
5,
5,
5,
5,
5,
5,
5,
5
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[
0.25,
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | AlTcB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_478032 | [
"B",
"Y",
"Pr"
] | [
59,
59,
59,
59,
39,
39,
39,
39,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 3 | [
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0
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[
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[
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[
0.25,
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[
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] | {
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"alpha": 90,
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} | 225 | PrYB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_478047 | [
"B",
"As",
"Pd"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
33,
33,
33,
33,
46,
46,
46,
46
] | 16 | 3 | [
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] | {
"a": 5.762959957122803,
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"c": 5.762959957122803,
"alpha": 90,
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} | 225 | B2AsPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8pdikjkui58BMuTc6me8np6_Wxxc | [
"B",
"Sc",
"Th"
] | [
90,
90,
90,
90,
21,
21,
21,
21,
5,
5,
5,
5,
5,
5,
5,
5
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[
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[
0.5,
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[
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] | {
"a": 6.368443965911865,
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"c": 6.368443965911865,
"alpha": 90,
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"gamma": 90
} | 225 | ThScB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_TvmpLPgY03zmrbxLOIKE-5-BzilR | [
"B",
"Ca",
"Gd"
] | [
20,
20,
20,
20,
64,
64,
64,
64,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
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[
0.5,
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[
0.25,
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[
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] | {
"a": 6.49838399887085,
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"c": 6.49838399887085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaGdB2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_478097 | [
"B",
"Mo",
"Hg"
] | [
80,
80,
80,
80,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42
] | 16 | 3 | [
[
0,
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0
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[
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[
0.5,
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[
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[
0.5,
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0.5
],
[
0.5,
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0
]
] | {
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"c": 5.784336090087891,
"alpha": 90,
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"gamma": 90
} | 225 | HgB2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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