F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 23.277647 23.277647 23.277647 90.000000 90.000000 90.000000 ATOM -1: X=0.44790000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -1: X=0.55210000 Y=0.87500000 Z=0.87500000 -1: X=0.87500000 Y=0.69790000 Z=0.37500000 -1: X=0.12500000 Y=0.80210000 Z=0.12500000 -1: X=0.12500000 Y=0.44790000 Z=0.12500000 -1: X=0.87500000 Y=0.55210000 Z=0.87500000 -1: X=0.80210000 Y=0.12500000 Z=0.12500000 -1: X=0.69790000 Y=0.37500000 Z=0.87500000 -1: X=0.37500000 Y=0.87500000 Z=0.69790000 -1: X=0.12500000 Y=0.12500000 Z=0.80210000 -1: X=0.12500000 Y=0.12500000 Z=0.44790000 -1: X=0.87500000 Y=0.87500000 Z=0.55210000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.00000000 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 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.23530000 Y=0.23530000 Z=0.23530000 MULT= 8 ISPLIT= 4 -3: X=0.76470000 Y=0.76470000 Z=0.76470000 -3: X=0.76470000 Y=0.48530000 Z=0.48530000 -3: X=0.23530000 Y=0.01470000 Z=0.01470000 -3: X=0.01470000 Y=0.01470000 Z=0.23530000 -3: X=0.48530000 Y=0.48530000 Z=0.76470000 -3: X=0.48530000 Y=0.76470000 Z=0.48530000 -3: X=0.01470000 Y=0.23530000 Z=0.01470000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503