Bravais lattice: Cubic primitive a b c 8.49054000 8.49054000 8.49054000 alpha beta gamma 90.00000000 90.00000000 90.00000000 ===== Decomposition of new basis vectors over input basis ===== 1.000000 0.000000 0.000000 <--- 1 0.000000 1.000000 0.000000 <--- 2 0.000000 0.000000 1.000000 <--- 3 ==== Number of atoms in cell: 8 ==== Atom positions: 0.13580000 0.13580000 0.13580000 Fe1 0.36420000 0.86420000 0.63580000 Fe1 0.86420000 0.63580000 0.36420000 Fe1 0.63580000 0.36420000 0.86420000 Fe1 0.84400000 0.84400000 0.84400000 Si2 0.65600000 0.15600000 0.34400000 Si2 0.15600000 0.34400000 0.65600000 Si2 0.34400000 0.65600000 0.15600000 Si2 ==== Number of nonequivalent sorts: 2 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 3 3 C3 New basis vectors for this point group: 1.0000 -1.0000 0.0000 <--- 1 0.0000 1.0000 -1.0000 <--- 2 1.0000 1.0000 1.0000 <--- 3 Atom positions: 4 0.13580000 0.13580000 0.13580000 Fe1 0.36420000 0.86420000 0.63580000 Fe1 0.86420000 0.63580000 0.36420000 Fe1 0.63580000 0.36420000 0.86420000 Fe1 Sort number: 2 Names of point group: 3 3 C3 New basis vectors for this point group: 1.0000 -1.0000 0.0000 <--- 1 0.0000 1.0000 -1.0000 <--- 2 1.0000 1.0000 1.0000 <--- 3 Atom positions: 4 0.84400000 0.84400000 0.84400000 Si2 0.65600000 0.15600000 0.34400000 Si2 0.15600000 0.34400000 0.65600000 Si2 0.34400000 0.65600000 0.15600000 Si2 ====================================================================== Number and name of space group: 198 (P 21 3) - Short - Full - Schoenflies - names of point group: 23 23 T Number of symmetry operations: 12 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 2 -1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.500 Operation: 3 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.500 Operation: 4 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.500 0.0 0.0 -1.0 0.000 Operation: 5 0.0 0.0 1.0 0.000 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 Operation: 6 0.0 0.0 1.0 0.500 -1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.000 Operation: 7 0.0 0.0 -1.0 0.500 -1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.500 Operation: 8 0.0 0.0 -1.0 0.000 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.500 Operation: 9 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 1.0 0.0 0.0 0.000 Operation: 10 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.500 -1.0 0.0 0.0 0.500 Operation: 11 0.0 1.0 0.0 0.500 0.0 0.0 -1.0 0.500 -1.0 0.0 0.0 0.000 Operation: 12 0.0 -1.0 0.0 0.500 0.0 0.0 -1.0 0.000 1.0 0.0 0.0 0.500 ============================================================ ===== Number of possible shift vectors: 2 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.5000 0.5000 0.5000 List of shifted cells: Cell #1 Shift vector: 0.5000 0.5000 0.5000 Nonequivalent atoms : 0.63580000 0.63580000 0.63580000 Fe1 0.86420000 0.36420000 0.13580000 Fe1 0.36420000 0.13580000 0.86420000 Fe1 0.13580000 0.86420000 0.36420000 Fe1 0.34400000 0.34400000 0.34400000 Si2 0.15600000 0.65600000 0.84400000 Si2 0.65600000 0.84400000 0.15600000 Si2 0.84400000 0.15600000 0.65600000 Si2