httk.iface.cif2cell_if module¶
-
httk.iface.cif2cell_if.
out_to_struct
(ioa)[source]¶ Example input:
OUTPUT CELL INFORMATION Symmetry information: Trigonal crystal system. Space group number : 165 Hall symbol : -P 3 2"c Hermann-Mauguin symbol : P-3c1 Bravais lattice vectors : 0.8660254 -0.5000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0231037 All sites, (lattice coordinates): Atom a1 a2 a3 La 0.6609000 0.0000000 0.2500000 La 0.3391000 0.0000000 0.7500000 ... F 0.0000000 0.0000000 0.2500000 F 0.0000000 0.0000000 0.7500000 Unit cell volume : 328.6477016 A^3 Unit cell density : 3.5764559 u/A^3 = 5.9388437 g/cm^3