F LATTICE,NONEQUIV.ATOMS 4 227 Fd-3m MODE OF CALC=RELA unit=bohr 23.205837 23.205837 23.205837 90.000000 90.000000 90.000000 ATOM -1: X=0.39980000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -1: X=0.60020000 Y=0.87500000 Z=0.87500000 -1: X=0.87500000 Y=0.64980000 Z=0.37500000 -1: X=0.12500000 Y=0.85020000 Z=0.12500000 -1: X=0.12500000 Y=0.39980000 Z=0.12500000 -1: X=0.87500000 Y=0.60020000 Z=0.87500000 -1: X=0.85020000 Y=0.12500000 Z=0.12500000 -1: X=0.64980000 Y=0.37500000 Z=0.87500000 -1: X=0.37500000 Y=0.87500000 Z=0.64980000 -1: X=0.12500000 Y=0.12500000 Z=0.85020000 -1: X=0.12500000 Y=0.12500000 Z=0.39980000 -1: X=0.87500000 Y=0.87500000 Z=0.60020000 Pd NPT= 781 R0=.000010000 RMT= 2.10 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.18950000 Y=0.18950000 Z=0.18950000 MULT= 8 ISPLIT= 4 -2: X=0.81050000 Y=0.81050000 Z=0.81050000 -2: X=0.81050000 Y=0.43950000 Z=0.43950000 -2: X=0.18950000 Y=0.06050000 Z=0.06050000 -2: X=0.06050000 Y=0.06050000 Z=0.18950000 -2: X=0.43950000 Y=0.43950000 Z=0.81050000 -2: X=0.43950000 Y=0.81050000 Z=0.43950000 -2: X=0.06050000 Y=0.18950000 Z=0.06050000 Pd NPT= 781 R0=.000010000 RMT= 2.10 Z: 46.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -3: X=0.50000000 Y=0.75000000 Z=0.75000000 -3: X=0.75000000 Y=0.75000000 Z=0.50000000 -3: X=0.75000000 Y=0.50000000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.28 Z: 33.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -4: X=0.00000000 Y=0.25000000 Z=0.25000000 -4: X=0.25000000 Y=0.25000000 Z=0.00000000 -4: X=0.25000000 Y=0.00000000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 2.40 Z: 51.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503