Bravais lattice: Cubic primitive a b c 8.90004700 8.90004700 8.90004700 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: 0.12800001 0.12800001 0.12800001 Ru 0.37199999 0.87199999 0.62800001 Ru 0.87199999 0.62800001 0.37199999 Ru 0.62800001 0.37199999 0.87199999 Ru 0.83600003 0.83600003 0.83600003 Si 0.66399997 0.16399997 0.33600003 Si 0.16399997 0.33600003 0.66399997 Si 0.33600003 0.66399997 0.16399997 Si ==== 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 0.12800001 0.12800001 0.12800001 Ru 0.37199999 0.87199999 0.62800001 Ru 0.87199999 0.62800001 0.37199999 Ru 0.62800001 0.37199999 0.87199999 Ru 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 0.83600003 0.83600003 0.83600003 Si 0.66399997 0.16399997 0.33600003 Si 0.16399997 0.33600003 0.66399997 Si 0.33600003 0.66399997 0.16399997 Si ====================================================================== 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 : 0.62800001 0.62800001 0.62800001 Ru 0.87199999 0.37199999 0.12800001 Ru 0.37199999 0.12800001 0.87199999 Ru 0.12800001 0.87199999 0.37199999 Ru 0.33600003 0.33600003 0.33600003 Si 0.16399997 0.66399997 0.83600003 Si 0.66399997 0.83600003 0.16399997 Si 0.83600003 0.16399997 0.66399997 Si