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_449276 | [
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tar:OQMD_449290 | [
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} | 225 | Mo2AsW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_R9_kyS5u105Rs3DB-id7am_pbWhW | [
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"alpha": 90,
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} | 225 | CuTcMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449319 | [
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} | 225 | ScUMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449332 | [
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"alpha": 90,
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} | 225 | DyVMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449341 | [
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"Zn",
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} | 225 | MnZnMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449355 | [
"Mo",
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"alpha": 90,
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} | 225 | CdSbMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449375 | [
"Y",
"Mo",
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"alpha": 90,
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} | 225 | YHoMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_pzYua9Tg3mOsqcM07qT9crOIpjgh | [
"Mo",
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"alpha": 90,
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} | 225 | UMo2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449416 | [
"Co",
"Y",
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"alpha": 90,
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} | 225 | YCoMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449433 | [
"Sc",
"Mn",
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} | 225 | ScMnMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449449 | [
"Ca",
"Mo",
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"alpha": 90,
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} | 225 | CaHoMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449461 | [
"Mo",
"W",
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} | 225 | TlMo2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449477 | [
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} | 225 | BaVMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449493 | [
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"alpha": 90,
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} | 225 | BeFeMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449511 | [
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} | 225 | ErReMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449526 | [
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tar:OQMD_449537 | [
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} | 225 | GaTeMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449552 | [
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} | 225 | DyMgMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449574 | [
"As",
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tar:OQMD_449590 | [
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} | 225 | NiSnMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449606 | [
"Zn",
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} | 225 | PuZnMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449621 | [
"Zn",
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} | 225 | ZnHgMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449633 | [
"Mo",
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} | 225 | InAgMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449650 | [
"Na",
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} | 225 | NaHgMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449663 | [
"Mo",
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42,
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} | 225 | SnSbMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449676 | [
"Nb",
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42,
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} | 225 | NbMo2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449694 | [
"Mo",
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42,
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} | 225 | TbYbMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449710 | [
"Mo",
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} | 225 | HgMo2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449725 | [
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tar:OQMD_449738 | [
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tar:OQMD_449751 | [
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tar:OQMD_449766 | [
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tar:OQMD_449781 | [
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tar:OQMD_449792 | [
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tar:OQMD_449803 | [
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tar:OQMD_449818 | [
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tar:OQMD_449835 | [
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tar:OQMD_449851 | [
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tar:OQMD_449865 | [
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tar:OQMD_449880 | [
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tar:NOMAD_Yjfwcb5URLtMZRAHrreqttDyEE5z | [
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tar:OQMD_449912 | [
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tar:OQMD_449928 | [
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} | 225 | InMo2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_449942 | [
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tar:OQMD_449968 | [
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tar:OQMD_449983 | [
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tar:OQMD_449995 | [
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} | 225 | ThMo2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450013 | [
"Mo",
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tar:OQMD_450028 | [
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} | 225 | SmMo2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450041 | [
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} | 225 | SrMnMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450056 | [
"Mo",
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tar:OQMD_450068 | [
"Mo",
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} | 225 | GdDyMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450086 | [
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} | 225 | DyNiMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450099 | [
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} | 225 | NaTeMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450112 | [
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} | 225 | HfTaMo2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450131 | [
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} | 225 | GdMo2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450142 | [
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} | 225 | LiZrMo2 | general_inorganic | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_450166 | [
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} | 225 | TcOsRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450176 | [
"Rh",
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} | 225 | NdReRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450195 | [
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} | 225 | LaHfRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450209 | [
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} | 225 | CaCrRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450246 | [
"Rh",
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61,
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45,
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} | 225 | LaPmRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450270 | [
"V",
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23,
23,
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45,
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} | 225 | NpVRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450287 | [
"Ni",
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33,
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33,
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45,
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} | 225 | NiAsRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450300 | [
"Rh",
"Ta",
"W"
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45,
45,
45,
45,
45,
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} | 225 | TaRh2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450310 | [
"Sc",
"Rh",
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45,
45,
45,
45,
45,
45,
45,
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"alpha": 90,
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} | 225 | ScRh2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450327 | [
"Cu",
"Rh",
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29,
29,
29,
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45,
45,
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"alpha": 90,
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} | 225 | EuCuRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450343 | [
"K",
"Rh",
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94,
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45,
45,
45,
45,
45,
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} | 225 | KPuRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450360 | [
"Y",
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72,
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45,
45,
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45,
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} | 225 | YHfRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450371 | [
"Rh",
"Dy",
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90,
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45,
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45,
45,
45,
45,
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} | 225 | DyThRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450382 | [
"Li",
"Rh",
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68,
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68,
68,
45,
45,
45,
45,
45,
45,
45,
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} | 225 | LiErRh2 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_450393 | [
"Rh",
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73,
73,
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45,
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45,
45,
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} | 225 | TbTaRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450420 | [
"Zn",
"Rh",
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30,
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45,
45,
45,
45,
45,
45,
45
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"alpha": 90,
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} | 225 | GdZnRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Hp0cZT0wzj91arjgMhnqiIKVNKJG | [
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52,
52,
52,
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45,
45,
45,
45,
45,
45,
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} | 225 | NiTeRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450466 | [
"Rh",
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78,
78,
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45,
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"alpha": 90,
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} | 225 | CePtRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450495 | [
"Rh",
"Pa",
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94,
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91,
91,
91,
91,
45,
45,
45,
45,
45,
45,
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"alpha": 90,
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} | 225 | PuPaRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450515 | [
"Co",
"Rh",
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] | [
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27,
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27,
47,
47,
47,
47,
45,
45,
45,
45,
45,
45,
45,
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"alpha": 90,
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} | 225 | CoAgRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450531 | [
"Al",
"Rh",
"W"
] | [
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45,
45,
45,
45,
45,
45,
45,
45,
74,
74,
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} | 225 | AlRh2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450550 | [
"Rh",
"Bi",
"U"
] | [
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92,
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83,
83,
83,
83,
45,
45,
45,
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45,
45,
45,
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} | 225 | UBiRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450568 | [
"Rh",
"Cs",
"Ir"
] | [
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55,
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77,
77,
77,
77,
45,
45,
45,
45,
45,
45,
45,
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"alpha": 90,
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} | 225 | CsIrRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450582 | [
"Rh",
"La",
"Tb"
] | [
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57,
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57,
65,
65,
65,
65,
45,
45,
45,
45,
45,
45,
45,
45
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"alpha": 90,
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} | 225 | LaTbRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450599 | [
"Rh",
"Ba",
"Bi"
] | [
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56,
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83,
83,
83,
83,
45,
45,
45,
45,
45,
45,
45,
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"alpha": 90,
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} | 225 | BaBiRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450612 | [
"Rh",
"W",
"Pu"
] | [
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94,
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94,
45,
45,
45,
45,
45,
45,
45,
45,
74,
74,
74,
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] | {
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"alpha": 90,
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} | 225 | PuRh2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450627 | [
"Rh",
"Ac",
"Pa"
] | [
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91,
91,
91,
91,
45,
45,
45,
45,
45,
45,
45,
45
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"alpha": 90,
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} | 225 | AcPaRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450644 | [
"Co",
"Rh",
"Tm"
] | [
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27,
27,
27,
27,
45,
45,
45,
45,
45,
45,
45,
45
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] | {
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"alpha": 90,
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} | 225 | TmCoRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450660 | [
"Rh",
"Ta",
"Ac"
] | [
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89,
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89,
73,
73,
73,
73,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | AcTaRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450674 | [
"K",
"Ru",
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19,
19,
19,
44,
44,
44,
44,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | KRuRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450705 | [
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] | [
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27,
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45,
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45,
45
] | 16 | 3 | [
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0
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[
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[
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0,
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[
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] | {
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"c": 6.326754093170166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoCoRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_euTrgkGSTalI21LwaUKrpS1gg6gK | [
"K",
"Rh",
"Tl"
] | [
19,
19,
19,
19,
81,
81,
81,
81,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0,
0
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[
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0.5
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[
0.5,
0,
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[
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[
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0.75,
0.75
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] | {
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"b": 6.8046135902404785,
"c": 6.8046135902404785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KTlRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_zt15hBNpylVmA9UoUAtzTazGhuOs | [
"Na",
"Ni",
"Rh"
] | [
11,
11,
11,
11,
28,
28,
28,
28,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
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0.5
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[
0.5,
0,
0.5
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[
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[
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[
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[
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],
[
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[
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0.25,
0.25
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[
0.75,
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[
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0.75,
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] | {
"a": 6.098952293395996,
"b": 6.098952293395996,
"c": 6.098952293395996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaNiRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450767 | [
"Zn",
"Rh",
"Nd"
] | [
60,
60,
60,
60,
30,
30,
30,
30,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
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],
[
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[
0.5,
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[
0.25,
0.25,
0.25
],
[
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]
] | {
"a": 6.584680080413818,
"b": 6.584680080413818,
"c": 6.584680080413818,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdZnRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450796 | [
"Na",
"Rh",
"Ce"
] | [
11,
11,
11,
11,
58,
58,
58,
58,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0,
0
],
[
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[
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[
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[
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] | {
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"c": 6.838630199432373,
"alpha": 90,
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"gamma": 90
} | 225 | NaCeRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450812 | [
"As",
"Rh",
"Cs"
] | [
55,
55,
55,
55,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45
] | 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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0.75
]
] | {
"a": 6.779652118682861,
"b": 6.779652118682861,
"c": 6.779652118682861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsAsRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450825 | [
"Ge",
"Rh",
"Au"
] | [
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45,
45,
79,
79,
79,
79
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
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0.5
],
[
0.5,
0,
0.5
],
[
0.5,
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0
],
[
0.25,
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0.75
],
[
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],
[
0.25,
0.25,
0.25
],
[
0.25,
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0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
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],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.257986068725586,
"b": 6.257986068725586,
"c": 6.257986068725586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GeRh2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450840 | [
"Mg",
"Rh",
"Os"
] | [
12,
12,
12,
12,
76,
76,
76,
76,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
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],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.151644229888916,
"b": 6.151644229888916,
"c": 6.151644229888916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MgOsRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450853 | [
"Rh",
"Pm",
"Er"
] | [
61,
61,
61,
61,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
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0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
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],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.876172065734863,
"b": 6.876172065734863,
"c": 6.876172065734863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmErRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450866 | [
"Rh",
"Sb",
"Nd"
] | [
60,
60,
60,
60,
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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],
[
0.5,
0.5,
0
],
[
0.75,
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],
[
0.25,
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0.25
],
[
0.75,
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],
[
0.25,
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],
[
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],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.774980068206787,
"b": 6.774980068206787,
"c": 6.774980068206787,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdSbRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450881 | [
"Rh",
"Ir",
"Pa"
] | [
91,
91,
91,
91,
77,
77,
77,
77,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.25,
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],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.507147789001465,
"b": 6.507147789001465,
"c": 6.507147789001465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaIrRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_450909 | [
"Tc",
"Rh",
"La"
] | [
57,
57,
57,
57,
43,
43,
43,
43,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.620719909667969,
"b": 6.620719909667969,
"c": 6.620719909667969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaTcRh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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