F LATTICE,NONEQUIV.ATOMS 5 227 Fd-3m MODE OF CALC=RELA unit=bohr 26.597895 26.597895 26.597895 90.000000 90.000000 90.000000 ATOM -1: X=0.48500000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -1: X=0.51500000 Y=0.87500000 Z=0.87500000 -1: X=0.87500000 Y=0.73500000 Z=0.37500000 -1: X=0.12500000 Y=0.76500000 Z=0.12500000 -1: X=0.12500000 Y=0.48500000 Z=0.12500000 -1: X=0.87500000 Y=0.51500000 Z=0.87500000 -1: X=0.76500000 Y=0.12500000 Z=0.12500000 -1: X=0.73500000 Y=0.37500000 Z=0.87500000 -1: X=0.37500000 Y=0.87500000 Z=0.73500000 -1: X=0.12500000 Y=0.12500000 Z=0.76500000 -1: X=0.12500000 Y=0.12500000 Z=0.48500000 -1: X=0.87500000 Y=0.87500000 Z=0.51500000 Zn NPT= 781 R0=.000050000 RMT= 2.35 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.06200000 Y=0.06200000 Z=0.32000000 MULT=24 ISPLIT= 8 -2: X=0.93800000 Y=0.93800000 Z=0.68000000 -2: X=0.93800000 Y=0.31200000 Z=0.57000000 -2: X=0.06200000 Y=0.18800000 Z=0.93000000 -2: X=0.32000000 Y=0.06200000 Z=0.06200000 -2: X=0.68000000 Y=0.93800000 Z=0.93800000 -2: X=0.18800000 Y=0.18800000 Z=0.32000000 -2: X=0.31200000 Y=0.31200000 Z=0.68000000 -2: X=0.93800000 Y=0.57000000 Z=0.31200000 -2: X=0.06200000 Y=0.93000000 Z=0.18800000 -2: X=0.31200000 Y=0.93800000 Z=0.57000000 -2: X=0.18800000 Y=0.06200000 Z=0.93000000 -2: X=0.93000000 Y=0.18800000 Z=0.06200000 -2: X=0.57000000 Y=0.31200000 Z=0.93800000 -2: X=0.31200000 Y=0.68000000 Z=0.31200000 -2: X=0.18800000 Y=0.32000000 Z=0.18800000 -2: X=0.32000000 Y=0.18800000 Z=0.18800000 -2: X=0.68000000 Y=0.31200000 Z=0.31200000 -2: X=0.31200000 Y=0.57000000 Z=0.93800000 -2: X=0.18800000 Y=0.93000000 Z=0.06200000 -2: X=0.93000000 Y=0.06200000 Z=0.18800000 -2: X=0.57000000 Y=0.93800000 Z=0.31200000 -2: X=0.93800000 Y=0.68000000 Z=0.93800000 -2: X=0.06200000 Y=0.32000000 Z=0.06200000 Zn NPT= 781 R0=.000050000 RMT= 2.35 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 Zn NPT= 781 R0=.000050000 RMT= 2.35 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -4: X=0.50000000 Y=0.75000000 Z=0.75000000 -4: X=0.75000000 Y=0.75000000 Z=0.50000000 -4: X=0.75000000 Y=0.50000000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.35 Z: 30.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 5: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 5: X=0.87500000 Y=0.87500000 Z=0.87500000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000