F LATTICE,NONEQUIV.ATOMS 2 227 Fd-3m MODE OF CALC=RELA unit=bohr 16.251645 16.251645 16.251645 90.000000 90.000000 90.000000 ATOM -1: X=0.24500000 Y=0.24500000 Z=0.24500000 MULT= 8 ISPLIT= 4 -1: X=0.75500000 Y=0.75500000 Z=0.75500000 -1: X=0.75500000 Y=0.49500000 Z=0.49500000 -1: X=0.24500000 Y=0.00500000 Z=0.00500000 -1: X=0.00500000 Y=0.00500000 Z=0.24500000 -1: X=0.49500000 Y=0.49500000 Z=0.75500000 -1: X=0.49500000 Y=0.75500000 Z=0.49500000 -1: X=0.00500000 Y=0.24500000 Z=0.00500000 Ti NPT= 781 R0=.000050000 RMT= 2.18 Z: 22.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 C NPT= 781 R0=.000100000 RMT= 1.78 Z: 6.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503