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_376903 | [
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} | 225 | CeSi2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376919 | [
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} | 225 | CeNbSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_b1n9T9iS3Ft0A9IgmowJ92AwPdnG | [
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"alpha": 90,
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} | 225 | TbSi2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376950 | [
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"Y",
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"alpha": 90,
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} | 225 | YSi2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376961 | [
"Si",
"Mo",
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"alpha": 90,
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} | 225 | PaSi2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376974 | [
"Si",
"Nb",
"Hg"
] | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NbSi2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_376989 | [
"Si",
"Fe",
"Yb"
] | [
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26,
26,
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"alpha": 90,
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} | 225 | YbFeSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377001 | [
"Al",
"Si",
"Sn"
] | [
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14,
14,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlSi2Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377016 | [
"B",
"Si",
"Sm"
] | [
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62,
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62,
14,
14,
14,
14,
14,
14,
14,
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] | {
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"alpha": 90,
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} | 225 | SmSi2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377035 | [
"Si",
"Ti",
"Ta"
] | [
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22,
22,
22,
14,
14,
14,
14,
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] | {
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"alpha": 90,
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} | 225 | TaTiSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377054 | [
"Si",
"Y",
"W"
] | [
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14,
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] | {
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"alpha": 90,
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} | 225 | YSi2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377070 | [
"Si",
"Au",
"U"
] | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | USi2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377087 | [
"B",
"Si",
"Pm"
] | [
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14,
14,
14,
14,
14,
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} | 225 | PmSi2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377103 | [
"Si",
"Re",
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] | [
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14,
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"alpha": 90,
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} | 225 | ReSi2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377117 | [
"Si",
"Sn",
"Pm"
] | [
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tar:OQMD_377131 | [
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tar:OQMD_377147 | [
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tar:OQMD_377169 | [
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tar:NOMAD_OwfL45paTlvXrKM5ilSdFF7s3qmY | [
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tar:OQMD_377200 | [
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tar:OQMD_377216 | [
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tar:OQMD_377232 | [
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tar:OQMD_377248 | [
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tar:OQMD_377267 | [
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tar:OQMD_377299 | [
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tar:OQMD_377315 | [
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tar:OQMD_377328 | [
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tar:OQMD_377342 | [
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tar:OQMD_377355 | [
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} | 225 | TbCdSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377369 | [
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tar:OQMD_377383 | [
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tar:OQMD_377416 | [
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tar:OQMD_377446 | [
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tar:OQMD_377464 | [
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tar:OQMD_377479 | [
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tar:OQMD_377497 | [
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tar:OQMD_377515 | [
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tar:OQMD_377531 | [
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tar:NOMAD_WNr-GrjM-NBl3o3bALIFPer6hiBt | [
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tar:NOMAD_60xyOoaWbguTl23Dn5xVipqXZcHX | [
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tar:OQMD_377574 | [
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tar:OQMD_377590 | [
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tar:OQMD_377604 | [
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tar:OQMD_377641 | [
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tar:OQMD_377655 | [
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tar:OQMD_377686 | [
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tar:OQMD_377701 | [
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tar:OQMD_377713 | [
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tar:OQMD_377727 | [
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tar:OQMD_377741 | [
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tar:OQMD_377757 | [
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tar:NOMAD_1Me2B8O8lYA14bwJnyU4mqYSUbDE | [
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tar:OQMD_377789 | [
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tar:NOMAD_JkQp2H0nN3AAZI2VTV5mFDqyhcJt | [
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tar:OQMD_377817 | [
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} | 225 | PmZrSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377830 | [
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} | 225 | LiScSi2 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_377842 | [
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14,
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tar:OQMD_377870 | [
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} | 225 | NdSi2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377888 | [
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14,
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} | 225 | LiInSi2 | electrolyte_relevant | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_377909 | [
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14,
14,
14,
14,
14,
14,
14,
14,
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44,
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} | 225 | HoSi2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377925 | [
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14,
14,
14,
14,
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} | 225 | GdSi2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377939 | [
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14,
14,
14,
14,
14,
14,
14,
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42,
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} | 225 | AlSi2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377955 | [
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71,
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71,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
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} | 225 | LuMgSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_oYNGCz2aiSd8x1UZZgFdZO5Wmuqo | [
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14,
14,
14,
14,
14,
14,
14,
14,
32,
32,
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} | 225 | AlSi2Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_377983 | [
"Si",
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14,
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14,
14,
14,
14,
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47,
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52,
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} | 225 | Si2AgTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378001 | [
"Si",
"Th",
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90,
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90,
93,
93,
93,
93,
14,
14,
14,
14,
14,
14,
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} | 225 | ThNpSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378016 | [
"Si",
"Tb",
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14,
14,
14,
14,
14,
14,
14,
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} | 225 | TbSi2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378032 | [
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29,
14,
14,
14,
14,
14,
14,
14,
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52,
52,
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} | 225 | CuSi2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378049 | [
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14,
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14,
14,
14,
14,
14,
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} | 225 | CaSi2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378064 | [
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14,
14,
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14,
14,
14,
14,
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46,
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} | 225 | SrSi2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DVNqmQRHUrWfRdZjCupgUC0qS4wS | [
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tar:OQMD_378088 | [
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tar:OQMD_378151 | [
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tar:OQMD_378169 | [
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tar:OQMD_378182 | [
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tar:OQMD_378201 | [
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tar:OQMD_378218 | [
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tar:OQMD_378229 | [
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tar:NOMAD_AKmn-CTJiT1MpctyBFGW95BZ1QTM | [
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tar:OQMD_378258 | [
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tar:OQMD_378270 | [
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} | 225 | CdSi2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378285 | [
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"a": 6.950173854827881,
"b": 6.950173854827881,
"c": 6.950173854827881,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeAlSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_l75zkWIzlHnN7sg1Ho2-m3oP_i6L | [
"Si",
"Lu",
"Pb"
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71,
71,
71,
14,
14,
14,
14,
14,
14,
14,
14,
82,
82,
82,
82
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"alpha": 90,
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} | 225 | LuSi2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378315 | [
"Be",
"Si",
"Pd"
] | [
4,
4,
4,
4,
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46
] | 16 | 3 | [
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] | {
"a": 6.013323783874512,
"b": 6.013323783874512,
"c": 6.013323783874512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BeSi2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_GiS4OcNb_lfErDg0hB8wlJAS86ih | [
"Si",
"Rh",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
45,
45,
45,
45
] | 16 | 3 | [
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0.5,
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[
0.5,
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] | {
"a": 5.987689971923828,
"b": 5.987689971923828,
"c": 5.987689971923828,
"alpha": 90,
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"gamma": 90
} | 225 | Si2IrRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378344 | [
"Be",
"Si",
"Ta"
] | [
73,
73,
73,
73,
4,
4,
4,
4,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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] | {
"a": 6.107676029205322,
"b": 6.107676029205322,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TaBeSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378355 | [
"Si",
"Mo",
"Eu"
] | [
63,
63,
63,
63,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | EuSi2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_uziGe422_ToyfQxqsfRQg_HggQYp | [
"Si",
"Nb",
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41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45
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] | {
"a": 6.123651504516602,
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"alpha": 90,
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} | 225 | NbSi2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_iNQCcp-JMLp0d7-9D5gJxEYJgp3U | [
"Si",
"As",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
33,
33,
33,
33,
77,
77,
77,
77
] | 16 | 3 | [
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[
0.5,
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[
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]
] | {
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"b": 6.241590976715088,
"c": 6.241590976715088,
"alpha": 90,
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"gamma": 90
} | 225 | Si2AsIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_0TbQhtSsORbtGYrVKuAg6d9Kt-BQ | [
"Si",
"Rb",
"Re"
] | [
37,
37,
37,
37,
75,
75,
75,
75,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
[
0,
0.5,
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],
[
0,
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[
0.5,
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[
0.25,
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] | {
"a": 6.683012962341309,
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"c": 6.683012962341309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbReSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378415 | [
"Si",
"Ce",
"Th"
] | [
58,
58,
58,
58,
90,
90,
90,
90,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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0,
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[
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] | {
"a": 7.335249900817871,
"b": 7.335249900817871,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeThSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378432 | [
"Si",
"K",
"Co"
] | [
19,
19,
19,
19,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | KCoSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_378453 | [
"Si",
"Ni",
"Dy"
] | [
66,
66,
66,
66,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28
] | 16 | 3 | [
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0,
0.5,
0
],
[
0,
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[
0.5,
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[
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[
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]
] | {
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"b": 6.4194440841674805,
"c": 6.4194440841674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DySi2Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_lo8ybqZSN7gzBWUNBMaNSCDDrlk4 | [
"Si",
"Cu",
"Pr"
] | [
59,
59,
59,
59,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 3 | [
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0,
0,
0
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0,
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[
0.5,
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[
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[
0.75,
0.25,
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],
[
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]
] | {
"a": 6.715231418609619,
"b": 6.715231418609619,
"c": 6.715231418609619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrCuSi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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