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_ZWV1OE7rtesx1WkZReUaLbJlVp4g | [
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} | 225 | CsNaOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370464 | [
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} | 225 | RbNpOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_znreJa5jrlY3Xdg8cc0om_pNO31c | [
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"alpha": 90,
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} | 225 | TbSiOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370489 | [
"Te",
"Os",
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] | [
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] | {
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"alpha": 90,
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} | 225 | TlTeOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370504 | [
"K",
"Sc",
"Os"
] | [
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"alpha": 90,
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} | 225 | KScOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370518 | [
"Pr",
"Os",
"Hg"
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] | {
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"alpha": 90,
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} | 225 | PrHgOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_A774e7ZL-YA2oON_J2icSbwtMFR7 | [
"V",
"Yb",
"Os"
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] | {
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"alpha": 90,
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} | 225 | YbVOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_rkQ45xymYMSvE2XLyFdv_PwFFTgH | [
"Sn",
"Sm",
"Os"
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] | {
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"alpha": 90,
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} | 225 | SmSnOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370574 | [
"B",
"Cs",
"Os"
] | [
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | CsBOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370604 | [
"Ge",
"Ag",
"Os"
] | [
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32,
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76,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | AgGeOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370623 | [
"Mg",
"Ti",
"Os"
] | [
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22,
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] | {
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"alpha": 90,
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} | 225 | MgTiOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370636 | [
"Cu",
"Nb",
"Os"
] | [
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29,
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] | 16 | 3 | [
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] | {
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"c": 6.183963775634766,
"alpha": 90,
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"gamma": 90
} | 225 | NbCuOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_370649 | [
"Zr",
"Lu",
"Os"
] | [
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40,
40,
40,
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76,
76,
76,
76,
76,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | LuZrOs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_TQ6k9EHKtuvaH5V-6y4mPob-ETCs | [
"Rb",
"W",
"Os"
] | [
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76,
76,
76,
76,
76,
76,
76,
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74,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | RbOs2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ebiiaRiqvrekR_WUD0U-Dj0PWYjS | [
"Sc",
"Ge",
"Os"
] | [
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32,
32,
32,
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76,
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76,
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] | 16 | 3 | [
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tar:OQMD_370880 | [
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tar:OQMD_370912 | [
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tar:OQMD_370927 | [
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tar:OQMD_370961 | [
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tar:OQMD_370978 | [
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tar:OQMD_370992 | [
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tar:NOMAD_NAfE1oyaNDjMDN7WuOPgDaCf8rcy | [
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tar:OQMD_371049 | [
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tar:NOMAD_XyQ6Pa0gj1V3J9RHn0xUS9x4BJUP | [
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} | 225 | GdTl2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371087 | [
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81,
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} | 225 | BaTl2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371140 | [
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} | 225 | Tl2HgRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371156 | [
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} | 225 | TiTl2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371166 | [
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} | 225 | Tl2InAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371187 | [
"Pt",
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82,
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} | 225 | Tl2PtPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371203 | [
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tar:NOMAD_8N3AdFn1yW3D4JiQVwfO-KA7h6fr | [
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tar:NOMAD_U7LWgk0Y5Z8QedofvMvxtKLxh46d | [
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} | 225 | LaTl2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371242 | [
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} | 225 | NaTl2Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371252 | [
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} | 225 | Tl2CdCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371266 | [
"Fe",
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} | 225 | Tl2ZnFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-vQtBQHGIo1iHEtMd6ua-fSL9Swb | [
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} | 225 | CsTl2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2LmHB7Lo12qc_cFHmkW5-f19NzO5 | [
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"alpha": 90,
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} | 225 | ErTl2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371336 | [
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81,
81,
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81,
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"alpha": 90,
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} | 225 | MnTl2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371352 | [
"Ag",
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81,
81,
81,
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81,
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} | 225 | ErTl2Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371367 | [
"Zn",
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] | [
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81,
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} | 225 | Tl2ZnGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371382 | [
"Ni",
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81,
81,
81,
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30,
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} | 225 | Tl2ZnNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371392 | [
"Ru",
"Tm",
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81,
81,
81,
81,
81,
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44,
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"alpha": 90,
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} | 225 | TmTl2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371403 | [
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81,
81,
81,
81,
81,
31,
31,
31,
31,
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51,
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} | 225 | Tl2GaSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_RE3KAuDbvVi4crOb1ObBb1iDfqfd | [
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tar:OQMD_371426 | [
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tar:OQMD_371464 | [
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tar:OQMD_371479 | [
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tar:OQMD_371488 | [
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tar:NOMAD_9eZGZbhHC-DPeczjtNQdFphHE3Ci | [
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tar:NOMAD_MaDLy4jlUdaSTn8rMZW9qcOo0TbS | [
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tar:OQMD_371535 | [
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tar:OQMD_371564 | [
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tar:OQMD_371579 | [
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tar:NOMAD_1ggWpqxNx-Cc5HWaM2-eaDM9XrqA | [
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tar:OQMD_371609 | [
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tar:NOMAD_OYxnPS9rgLNXX977AXtohLxlM3rq | [
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} | 225 | TmTl2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371655 | [
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"alpha": 90,
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} | 225 | NdTiTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371669 | [
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"Zr",
"Tl"
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12,
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12,
40,
40,
40,
40,
81,
81,
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81,
81,
81,
81,
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} | 225 | MgZrTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371684 | [
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21,
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21,
81,
81,
81,
81,
81,
81,
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} | 225 | ScTl2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ITl85xIWgjzqu_s4XMyYlguB_MTj | [
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81,
81,
81,
81,
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45,
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} | 225 | TmTl2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371720 | [
"Be",
"Al",
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4,
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4,
13,
13,
13,
13,
81,
81,
81,
81,
81,
81,
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} | 225 | BeAlTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371740 | [
"Nd",
"Tl",
"Th"
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60,
90,
90,
90,
90,
81,
81,
81,
81,
81,
81,
81,
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"alpha": 90,
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} | 225 | NdThTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371755 | [
"Ca",
"Tc",
"Tl"
] | [
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20,
20,
20,
81,
81,
81,
81,
81,
81,
81,
81,
43,
43,
43,
43
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"alpha": 90,
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} | 225 | CaTl2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_UVowkZYyviD0Szg91FeLuG9GbTwQ | [
"Fe",
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90,
90,
90,
81,
81,
81,
81,
81,
81,
81,
81,
26,
26,
26,
26
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"alpha": 90,
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} | 225 | ThTl2Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371813 | [
"Dy",
"Tl",
"Pu"
] | [
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66,
66,
66,
94,
94,
94,
94,
81,
81,
81,
81,
81,
81,
81,
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] | {
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"alpha": 90,
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} | 225 | DyPuTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371828 | [
"Cu",
"Tl",
"Th"
] | [
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90,
90,
90,
81,
81,
81,
81,
81,
81,
81,
81,
29,
29,
29,
29
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"alpha": 90,
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} | 225 | ThTl2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371843 | [
"Fe",
"Ba",
"Tl"
] | [
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56,
56,
56,
81,
81,
81,
81,
81,
81,
81,
81,
26,
26,
26,
26
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] | {
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"alpha": 90,
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} | 225 | BaTl2Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371860 | [
"Te",
"Tl",
"Bi"
] | [
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81,
81,
81,
81,
81,
81,
81,
83,
83,
83,
83,
52,
52,
52,
52
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] | {
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"alpha": 90,
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} | 225 | Tl2BiTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371874 | [
"Ru",
"Cd",
"Tl"
] | [
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81,
81,
81,
81,
81,
81,
81,
48,
48,
48,
48,
44,
44,
44,
44
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Tl2CdRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4oHbJvIpn8qVnbVfaXQ13P41DjmX | [
"Tc",
"Pm",
"Tl"
] | [
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61,
61,
61,
81,
81,
81,
81,
81,
81,
81,
81,
43,
43,
43,
43
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | PmTl2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371916 | [
"Te",
"Tm",
"Tl"
] | [
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69,
69,
69,
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | TmTl2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_OPc-eh9G8U-h85xVeAz3E8mBy1h5 | [
"Sc",
"Ru",
"Tl"
] | [
21,
21,
21,
21,
81,
81,
81,
81,
81,
81,
81,
81,
44,
44,
44,
44
] | 16 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
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[
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0.5,
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] | {
"a": 6.767481327056885,
"b": 6.767481327056885,
"c": 6.767481327056885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScTl2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_p0-T-HMaw13pF0IweqtiRQf27SoN | [
"Eu",
"Dy",
"Tl"
] | [
63,
63,
63,
63,
66,
66,
66,
66,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 3 | [
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"c": 7.648917198181152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuDyTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_371986 | [
"Re",
"Au",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
75,
75,
75,
75,
79,
79,
79,
79
] | 16 | 3 | [
[
0.25,
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[
0.25,
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],
[
0.25,
0.25,
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[
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[
0.75,
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[
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[
0,
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[
0.5,
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[
0.5,
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] | {
"a": 6.781092166900635,
"b": 6.781092166900635,
"c": 6.781092166900635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl2ReAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_hJZ4q0mkrZ4ed2XCZ7vBHR0uBMIE | [
"Sn",
"Pm",
"Tl"
] | [
61,
61,
61,
61,
81,
81,
81,
81,
81,
81,
81,
81,
50,
50,
50,
50
] | 16 | 3 | [
[
0,
0.5,
0
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0,
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[
0.5,
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0.5
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[
0.5,
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0.25,
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0,
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[
0.5,
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],
[
0.5,
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] | {
"a": 7.577642917633057,
"b": 7.577642917633057,
"c": 7.577642917633057,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmTl2Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_372013 | [
"Li",
"Ge",
"Tl"
] | [
3,
3,
3,
3,
81,
81,
81,
81,
81,
81,
81,
81,
32,
32,
32,
32
] | 16 | 3 | [
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0,
0,
0
],
[
0,
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[
0.5,
0,
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],
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] | {
"a": 7.241318225860596,
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"c": 7.241318225860596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiTl2Ge | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_372027 | [
"Mg",
"Tc",
"Tl"
] | [
12,
12,
12,
12,
81,
81,
81,
81,
81,
81,
81,
81,
43,
43,
43,
43
] | 16 | 3 | [
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] | {
"a": 6.79612398147583,
"b": 6.79612398147583,
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"alpha": 90,
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} | 225 | MgTl2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_372044 | [
"Pr",
"Tl",
"Bi"
] | [
59,
59,
59,
59,
81,
81,
81,
81,
81,
81,
81,
81,
83,
83,
83,
83
] | 16 | 3 | [
[
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[
0.5,
0,
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[
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0,
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[
0.5,
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[
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] | {
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"b": 7.754203796386719,
"c": 7.754203796386719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrTl2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_sxpIeAko0Jm4Xcfssx46Jp0AnKr7 | [
"Pm",
"Tl",
"U"
] | [
61,
61,
61,
61,
92,
92,
92,
92,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
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],
[
0.5,
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0.5
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[
0.5,
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],
[
0,
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0
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[
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[
0.5,
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[
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],
[
0.25,
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],
[
0.25,
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[
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0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 7.648441791534424,
"b": 7.648441791534424,
"c": 7.648441791534424,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmUTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_372078 | [
"Zn",
"Pm",
"Tl"
] | [
61,
61,
61,
61,
81,
81,
81,
81,
81,
81,
81,
81,
30,
30,
30,
30
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
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],
[
0.75,
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[
0.25,
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],
[
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],
[
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],
[
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[
0.75,
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],
[
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[
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[
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[
0,
0.5,
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],
[
0.5,
0,
0.5
],
[
0.5,
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]
] | {
"a": 7.425978183746338,
"b": 7.425978183746338,
"c": 7.425978183746338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmTl2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_372113 | [
"Pd",
"Sm",
"Tl"
] | [
62,
62,
62,
62,
81,
81,
81,
81,
81,
81,
81,
81,
46,
46,
46,
46
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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],
[
0.5,
0.5,
0
],
[
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],
[
0.25,
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],
[
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],
[
0.25,
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],
[
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],
[
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],
[
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],
[
0.75,
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[
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],
[
0,
0.5,
0
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[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.151721954345703,
"b": 7.151721954345703,
"c": 7.151721954345703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmTl2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vqDpKenOl6BjZ-cWxIbB8081Od10 | [
"Yb",
"Ta",
"Tl"
] | [
70,
70,
70,
70,
73,
73,
73,
73,
81,
81,
81,
81,
81,
81,
81,
81
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
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],
[
0,
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[
0,
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],
[
0.5,
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[
0.5,
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0.5
],
[
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[
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],
[
0.25,
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[
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[
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[
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0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
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0.75
]
] | {
"a": 7.173127174377441,
"b": 7.173127174377441,
"c": 7.173127174377441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbTaTl2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_372144 | [
"B",
"Ru",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
5,
5,
5,
5,
44,
44,
44,
44
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
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],
[
0.75,
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],
[
0.25,
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],
[
0.25,
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],
[
0.75,
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],
[
0.25,
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],
[
0.75,
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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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[
0.5,
0,
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[
0,
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0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.658475875854492,
"b": 6.658475875854492,
"c": 6.658475875854492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Tl2BRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_372174 | [
"As",
"Nb",
"Tl"
] | [
41,
41,
41,
41,
81,
81,
81,
81,
81,
81,
81,
81,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
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],
[
0.25,
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],
[
0.25,
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],
[
0.25,
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],
[
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],
[
0.75,
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],
[
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],
[
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[
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.09849214553833,
"b": 7.09849214553833,
"c": 7.09849214553833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NbTl2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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