NOTE: atom positions and space group operations are given in rhombohedral primitive basis. a,b,c, alpha,beta, gamma - parameters of hexagonal cell. Bravais lattice: Rhombohedral a b c 10.31282500 10.31282500 24.84272700 alpha beta gamma 90.00000000 90.00000000 120.00000000 ===== Decomposition of new RHOMBOHEDRAL basis vectors ===== over input RHOMBOHEDRAL (not HEXAGONAL!) basis 0.000000 0.000000 -1.000000 <--- 1 0.000000 -1.000000 0.000000 <--- 2 -1.000000 0.000000 0.000000 <--- 3 ==== Number of atoms in cell: 10 ==== Atom positions: 0.00000000 0.00000000 0.00000000 Ni1 0.50000000 0.50000000 0.50000000 Ni2 0.25000000 0.25000000 0.25000000 La1 0.75000000 0.75000000 0.75000000 La1 0.70439999 0.79560000 0.25000000 O1 0.25000000 0.70439999 0.79560000 O1 0.79560000 0.25000000 0.70439999 O1 0.29560001 0.20440000 0.75000000 O1 0.75000000 0.29560001 0.20440000 O1 0.20440000 0.75000000 0.29560001 O1 ==== Number of nonequivalent sorts: 4 ==== Nonequivalent atoms for each sort: ==== Sort number: 1 Names of point group: -3 -3 C3i New basis vectors for this point group: 1.0000 0.0000 0.0000 <--- 1 0.0000 1.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 1 0.00000000 0.00000000 0.00000000 Ni1 Sort number: 2 Names of point group: -3 -3 C3i New basis vectors for this point group: 1.0000 0.0000 0.0000 <--- 1 0.0000 1.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 1 0.50000000 0.50000000 0.50000000 Ni2 Sort number: 3 Names of point group: 3 3 C3 New basis vectors for this point group: 1.0000 0.0000 0.0000 <--- 1 0.0000 1.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 2 0.25000000 0.25000000 0.25000000 La1 0.75000000 0.75000000 0.75000000 La1 Sort number: 4 Names of point group: 1 1 C1 New basis vectors for this point group: 1.0000 0.0000 0.0000 <--- 1 0.0000 1.0000 0.0000 <--- 2 0.0000 0.0000 1.0000 <--- 3 Atom positions: 6 0.70439999 0.79560000 0.25000000 O1 0.25000000 0.70439999 0.79560000 O1 0.79560000 0.25000000 0.70439999 O1 0.29560001 0.20440000 0.75000000 O1 0.75000000 0.29560001 0.20440000 O1 0.20440000 0.75000000 0.29560001 O1 ====================================================================== Number and name of space group: 148 (R -3) - Short - Full - Schoenflies - names of point group: -3 -3 C3i Number of symmetry operations: 6 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 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: 3 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: 4 -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: 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 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 -1.0 0.0 0.0 0.000 ============================================================ ===== 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 : 0.50000000 0.50000000 0.50000000 Ni1 0.00000000 0.00000000 0.00000000 Ni2 0.75000000 0.75000000 0.75000000 La1 0.25000000 0.25000000 0.25000000 La1 0.20439999 0.29560000 0.75000000 O1 0.75000000 0.20439999 0.29560000 O1 0.29560000 0.75000000 0.20439999 O1 0.79560001 0.70440000 0.25000000 O1 0.25000000 0.79560001 0.70440000 O1 0.70440000 0.25000000 0.79560001 O1