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_440840 | [
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} | 225 | ScU2Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_440856 | [
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"alpha": 90,
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} | 225 | BaU2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_OSQGEdDWiW-OyP39RULPqHRpP6W3 | [
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"alpha": 90,
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} | 225 | PmU2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_7KemV3A66SCJkItwSZlUutL6KP2t | [
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"alpha": 90,
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} | 225 | TbTmU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Gxtmhw9ZYG1rE7A_Jkc8p-iwtsS7 | [
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90,
92,
92,
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] | {
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"alpha": 90,
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} | 225 | NaThU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_3dgwVHEgAhYYBBE0EBYJ1pT8JoFJ | [
"Li",
"Pb",
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92,
92,
92,
92,
92,
92,
92,
82,
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] | {
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"c": 7.444457530975342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiU2Pb | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_440945 | [
"Sc",
"Eu",
"U"
] | [
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63,
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63,
21,
21,
21,
21,
92,
92,
92,
92,
92,
92,
92,
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] | {
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"alpha": 90,
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} | 225 | EuScU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_B5lOyB2kdWOJtzgvJj9PQqklbWAa | [
"Ru",
"Cd",
"U"
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92,
92,
92,
92,
92,
92,
92,
48,
48,
48,
48,
44,
44,
44,
44
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | U2CdRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_440974 | [
"Tc",
"Pm",
"U"
] | [
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61,
61,
61,
92,
92,
92,
92,
92,
92,
92,
92,
43,
43,
43,
43
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | PmU2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_440992 | [
"K",
"Nb",
"U"
] | [
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19,
19,
19,
92,
92,
92,
92,
92,
92,
92,
92,
41,
41,
41,
41
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | KU2Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_iXnaGaLw3e_2GvWPdqFVAw9dLVwq | [
"Ir",
"U",
"Pu"
] | [
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94,
94,
94,
92,
92,
92,
92,
92,
92,
92,
92,
77,
77,
77,
77
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | PuU2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xbT9_nQef5gu3tMw1DR7g9Ef3dzc | [
"V",
"Pr",
"U"
] | [
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59,
59,
59,
92,
92,
92,
92,
92,
92,
92,
92,
23,
23,
23,
23
] | 16 | 3 | [
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] | {
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"c": 7.169819355010986,
"alpha": 90,
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"gamma": 90
} | 225 | PrU2V | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441052 | [
"Dy",
"Pb",
"U"
] | [
66,
66,
66,
66,
92,
92,
92,
92,
92,
92,
92,
92,
82,
82,
82,
82
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DyU2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_RNZ2NK2-embbbSxcn7oRY7Ecg7Xv | [
"Sm",
"Ho",
"U"
] | [
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62,
62,
62,
67,
67,
67,
67,
92,
92,
92,
92,
92,
92,
92,
92
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | SmHoU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441093 | [
"Co",
"Sn",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
27,
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tar:OQMD_441159 | [
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tar:OQMD_441175 | [
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tar:NOMAD_AG4i9jGBxhVVx6HOcyG73a4XV1nF | [
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tar:NOMAD_twGYL9X-SF2tL_SyzY49LtYn-AYp | [
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tar:OQMD_441264 | [
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tar:OQMD_441283 | [
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tar:NOMAD_AyA8kf6VjaQCHMNWwYo5-mhWhtIU | [
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tar:NOMAD_1vNmdh_YUHI-nsp9J4ZbehffLg1A | [
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tar:OQMD_441335 | [
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} | 225 | ThScU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441381 | [
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92,
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} | 225 | CaU2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441407 | [
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} | 225 | EuU2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441430 | [
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92,
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42,
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} | 225 | U2MoAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_gX86HbfqC6owth0qNA6lvh1VD8u6 | [
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92,
92,
92,
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26,
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} | 225 | AcU2Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441468 | [
"Zn",
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92,
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92,
92,
92,
92,
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30,
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47,
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} | 225 | U2ZnAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_0KYLBJlLZRuZY8rpsvUFAk8oj9ZT | [
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93,
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93,
92,
92,
92,
92,
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} | 225 | YNpU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441515 | [
"Sr",
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38,
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38,
92,
92,
92,
92,
92,
92,
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42,
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"alpha": 90,
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} | 225 | SrU2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441535 | [
"Ac",
"Th",
"U"
] | [
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89,
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89,
90,
90,
90,
90,
92,
92,
92,
92,
92,
92,
92,
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"alpha": 90,
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} | 225 | AcThU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441552 | [
"Mn",
"Ni",
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] | [
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92,
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92,
92,
92,
92,
92,
25,
25,
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28,
28,
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"alpha": 90,
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} | 225 | U2MnNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441576 | [
"Mo",
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60,
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60,
92,
92,
92,
92,
92,
92,
92,
92,
42,
42,
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"alpha": 90,
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} | 225 | NdU2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441595 | [
"La",
"U",
"Pu"
] | [
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57,
57,
57,
94,
94,
94,
94,
92,
92,
92,
92,
92,
92,
92,
92
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"alpha": 90,
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} | 225 | LaPuU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_UB4sG1m1GgL1-s09YtItgXtB0Fwe | [
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56,
56,
56,
92,
92,
92,
92,
92,
92,
92,
92,
82,
82,
82,
82
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"alpha": 90,
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} | 225 | BaU2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ieTl25-Ya0f0bie_0-newwA9SGhF | [
"V",
"Zn",
"U"
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92,
92,
92,
92,
92,
92,
92,
23,
23,
23,
23,
30,
30,
30,
30
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | U2VZn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_441655 | [
"Al",
"Ru",
"U"
] | [
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92,
92,
92,
92,
92,
92,
92,
13,
13,
13,
13,
44,
44,
44,
44
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | U2AlRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4svwPzWDper8cbwGkhaQYm_vY6ci | [
"Be",
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] | [
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21,
21,
21,
92,
92,
92,
92,
92,
92,
92,
92,
4,
4,
4,
4
] | 16 | 3 | [
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tar:NOMAD_YbRpXKhp3elp8zolkmmLeQQ4Lrks | [
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tar:NOMAD_86gP0jRhGEuf4atyWSgbpMtZFgzD | [
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} | 225 | ZrU2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442016 | [
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4,
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} | 225 | U2BeW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_MMNcYZpKzsMTX2eEnK7zzUWOCabf | [
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} | 225 | DyU2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442056 | [
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22,
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} | 225 | U2TiCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_7JLiJ349fzOCcGgUZAmydLH--PCr | [
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92,
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} | 225 | PrHoU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xw8ypwwbBX2hdOw5Gi98mljaY9KB | [
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} | 225 | AcHoU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_3uEtyIDk5xpqljrJjRyd980vTjgh | [
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20,
20,
20,
20,
92,
92,
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} | 225 | BaCaU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442144 | [
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72,
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72,
92,
92,
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} | 225 | NaHfU2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4yRP7nzzWE80jlnVFDsa0BdlFJkb | [
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57,
92,
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92,
92,
92,
92,
92,
92,
82,
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82
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"alpha": 90,
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} | 225 | LaU2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_1eW8cpP-O_JMcbTLObjDjMaBLKCj | [
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92,
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92,
92,
91,
91,
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45,
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} | 225 | U2PaRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_fqk2AIHLHvWIvFM-JXhrtmyQVbhJ | [
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92,
92,
92,
92,
92,
30,
30,
30,
30,
43,
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"alpha": 90,
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} | 225 | U2ZnTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442227 | [
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92,
92,
92,
92,
92,
92,
92,
92,
83,
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tar:NOMAD_xoxZdIJQC6exd-Tsvgn0NE7M08mi | [
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tar:OQMD_442384 | [
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tar:OQMD_442423 | [
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"b": 6.531429767608643,
"c": 6.531429767608643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpU2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_gLovDX0vkyqmXNEyIH6vUnEB2KYi | [
"Ca",
"Sc",
"Nb"
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20,
20,
20,
20,
20,
20,
21,
21,
21,
21,
41,
41,
41,
41
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | Ca2ScNb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442536 | [
"Ca",
"Rb",
"Sn"
] | [
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37,
37,
37,
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | RbCa2Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442552 | [
"Ca",
"Ce",
"Pu"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
58,
58,
58,
58,
94,
94,
94,
94
] | 16 | 3 | [
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[
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0,
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0,
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0.5,
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] | {
"a": 8.262672424316406,
"b": 8.262672424316406,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2CePu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442577 | [
"Ca",
"Ge",
"Th"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
90,
90,
90,
90,
32,
32,
32,
32
] | 16 | 3 | [
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[
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[
0.25,
0.25,
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[
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[
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
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]
] | {
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"c": 7.772086143493652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2ThGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442588 | [
"Ca",
"Pb",
"Ac"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
89,
89,
89,
89,
82,
82,
82,
82
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
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[
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[
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] | {
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"b": 8.238056182861328,
"c": 8.238056182861328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2AcPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442604 | [
"Ca",
"V",
"Np"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
93,
93,
93,
93,
23,
23,
23,
23
] | 16 | 3 | [
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]
] | {
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"alpha": 90,
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} | 225 | Ca2NpV | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442619 | [
"Si",
"Ca",
"Bi"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
83,
83,
83,
83
] | 16 | 3 | [
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2SiBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442638 | [
"Ca",
"Ti",
"Au"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
22,
22,
22,
22,
79,
79,
79,
79
] | 16 | 3 | [
[
0.25,
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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,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.365685939788818,
"b": 7.365685939788818,
"c": 7.365685939788818,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2TiAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442652 | [
"Ca",
"Cs",
"Au"
] | [
55,
55,
55,
55,
20,
20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79
] | 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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0.75
],
[
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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[
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 8.045636177062988,
"b": 8.045636177062988,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsCa2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442668 | [
"Ca",
"Sb",
"Tm"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
69,
69,
69,
69,
51,
51,
51,
51
] | 16 | 3 | [
[
0.25,
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],
[
0.25,
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],
[
0.25,
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],
[
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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,
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0
],
[
0.5,
0.5,
0.5
]
] | {
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"b": 7.863562107086182,
"c": 7.863562107086182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2TmSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442681 | [
"Ca",
"Er",
"Os"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
68,
68,
68,
68,
76,
76,
76,
76
] | 16 | 3 | [
[
0.75,
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0.25
],
[
0.25,
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],
[
0.75,
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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[
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[
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[
0.5,
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[
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0,
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[
0.5,
0,
0.5
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[
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] | {
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"c": 7.281643867492676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2ErOs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8DgAp-KwDMg-hztPvG15Ij2Jae6q | [
"Ca",
"Mn",
"Re"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
25,
25,
25,
25,
75,
75,
75,
75
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
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],
[
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[
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[
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[
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[
0,
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0
],
[
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[
0.5,
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[
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0
],
[
0,
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],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.898099422454834,
"b": 6.898099422454834,
"c": 6.898099422454834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ca2MnRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_442713 | [
"Li",
"Ca",
"Er"
] | [
3,
3,
3,
3,
20,
20,
20,
20,
20,
20,
20,
20,
68,
68,
68,
68
] | 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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],
[
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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,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.109370231628418,
"b": 8.109370231628418,
"c": 8.109370231628418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiCa2Er | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
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