F LATTICE,NONEQUIV.ATOMS 18 216 F-43m MODE OF CALC=RELA unit=bohr 40.613994 40.613994 40.613994 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07600000 Y=0.07600000 Z=0.26400000 MULT=12 ISPLIT= 8 -2: X=0.07600000 Y=0.92400000 Z=0.73600000 -2: X=0.26400000 Y=0.07600000 Z=0.07600000 -2: X=0.92400000 Y=0.92400000 Z=0.26400000 -2: X=0.07600000 Y=0.73600000 Z=0.92400000 -2: X=0.92400000 Y=0.07600000 Z=0.73600000 -2: X=0.73600000 Y=0.92400000 Z=0.07600000 -2: X=0.92400000 Y=0.26400000 Z=0.92400000 -2: X=0.26400000 Y=0.92400000 Z=0.92400000 -2: X=0.92400000 Y=0.73600000 Z=0.07600000 -2: X=0.73600000 Y=0.07600000 Z=0.92400000 -2: X=0.07600000 Y=0.26400000 Z=0.07600000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65600000 Y=0.65600000 Z=0.65600000 MULT= 4 ISPLIT= 4 -4: X=0.65600000 Y=0.34400000 Z=0.34400000 -4: X=0.34400000 Y=0.34400000 Z=0.65600000 -4: X=0.34400000 Y=0.65600000 Z=0.34400000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.91200000 Y=0.91200000 Z=0.91200000 MULT= 4 ISPLIT= 4 -5: X=0.91200000 Y=0.08800000 Z=0.08800000 -5: X=0.08800000 Y=0.08800000 Z=0.91200000 -5: X=0.08800000 Y=0.91200000 Z=0.08800000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.33300000 Y=0.33300000 Z=0.33300000 MULT= 4 ISPLIT= 4 -6: X=0.33300000 Y=0.66700000 Z=0.66700000 -6: X=0.66700000 Y=0.66700000 Z=0.33300000 -6: X=0.66700000 Y=0.33300000 Z=0.66700000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -7: X=0.16300000 Y=0.16300000 Z=0.16300000 MULT= 4 ISPLIT= 4 -7: X=0.16300000 Y=0.83700000 Z=0.83700000 -7: X=0.83700000 Y=0.83700000 Z=0.16300000 -7: X=0.83700000 Y=0.16300000 Z=0.83700000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.09300000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.25000000 Y=0.90700000 Z=0.75000000 -8: X=0.25000000 Y=0.09300000 Z=0.25000000 -8: X=0.90700000 Y=0.75000000 Z=0.25000000 -8: X=0.75000000 Y=0.25000000 Z=0.90700000 -8: X=0.25000000 Y=0.25000000 Z=0.09300000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -9: X=0.04600000 Y=0.04600000 Z=0.64000000 MULT=12 ISPLIT= 8 -9: X=0.04600000 Y=0.95400000 Z=0.36000000 -9: X=0.64000000 Y=0.04600000 Z=0.04600000 -9: X=0.95400000 Y=0.95400000 Z=0.64000000 -9: X=0.04600000 Y=0.36000000 Z=0.95400000 -9: X=0.95400000 Y=0.04600000 Z=0.36000000 -9: X=0.36000000 Y=0.95400000 Z=0.04600000 -9: X=0.95400000 Y=0.64000000 Z=0.95400000 -9: X=0.64000000 Y=0.95400000 Z=0.95400000 -9: X=0.95400000 Y=0.36000000 Z=0.04600000 -9: X=0.36000000 Y=0.04600000 Z=0.95400000 -9: X=0.04600000 Y=0.64000000 Z=0.04600000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.41400000 Y=0.41400000 Z=0.41400000 MULT= 4 ISPLIT= 4 -10: X=0.41400000 Y=0.58600000 Z=0.58600000 -10: X=0.58600000 Y=0.58600000 Z=0.41400000 -10: X=0.58600000 Y=0.41400000 Z=0.58600000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -11: X=0.18800000 Y=0.18800000 Z=0.51300000 MULT=12 ISPLIT= 8 -11: X=0.18800000 Y=0.81200000 Z=0.48700000 -11: X=0.51300000 Y=0.18800000 Z=0.18800000 -11: X=0.81200000 Y=0.81200000 Z=0.51300000 -11: X=0.18800000 Y=0.48700000 Z=0.81200000 -11: X=0.81200000 Y=0.18800000 Z=0.48700000 -11: X=0.48700000 Y=0.81200000 Z=0.18800000 -11: X=0.81200000 Y=0.51300000 Z=0.81200000 -11: X=0.51300000 Y=0.81200000 Z=0.81200000 -11: X=0.81200000 Y=0.48700000 Z=0.18800000 -11: X=0.48700000 Y=0.18800000 Z=0.81200000 -11: X=0.18800000 Y=0.51300000 Z=0.18800000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 12: X=0.75000000 Y=0.75000000 Z=0.75000000 MULT= 1 ISPLIT= 2 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.20400000 Y=0.20400000 Z=0.89000000 MULT=12 ISPLIT= 8 -13: X=0.20400000 Y=0.79600000 Z=0.11000000 -13: X=0.89000000 Y=0.20400000 Z=0.20400000 -13: X=0.79600000 Y=0.79600000 Z=0.89000000 -13: X=0.20400000 Y=0.11000000 Z=0.79600000 -13: X=0.79600000 Y=0.20400000 Z=0.11000000 -13: X=0.11000000 Y=0.79600000 Z=0.20400000 -13: X=0.79600000 Y=0.89000000 Z=0.79600000 -13: X=0.89000000 Y=0.79600000 Z=0.79600000 -13: X=0.79600000 Y=0.11000000 Z=0.20400000 -13: X=0.11000000 Y=0.20400000 Z=0.79600000 -13: X=0.20400000 Y=0.89000000 Z=0.20400000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -14: X=0.07700000 Y=0.07700000 Z=0.76200000 MULT=12 ISPLIT= 8 -14: X=0.07700000 Y=0.92300000 Z=0.23800000 -14: X=0.76200000 Y=0.07700000 Z=0.07700000 -14: X=0.92300000 Y=0.92300000 Z=0.76200000 -14: X=0.07700000 Y=0.23800000 Z=0.92300000 -14: X=0.92300000 Y=0.07700000 Z=0.23800000 -14: X=0.23800000 Y=0.92300000 Z=0.07700000 -14: X=0.92300000 Y=0.76200000 Z=0.92300000 -14: X=0.76200000 Y=0.92300000 Z=0.92300000 -14: X=0.92300000 Y=0.23800000 Z=0.07700000 -14: X=0.23800000 Y=0.07700000 Z=0.92300000 -14: X=0.07700000 Y=0.76200000 Z=0.07700000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 15: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.08000000 Y=0.08000000 Z=0.08000000 MULT= 4 ISPLIT= 4 -16: X=0.08000000 Y=0.92000000 Z=0.92000000 -16: X=0.92000000 Y=0.92000000 Z=0.08000000 -16: X=0.92000000 Y=0.08000000 Z=0.92000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -17: X=0.16000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -17: X=0.00000000 Y=0.84000000 Z=0.00000000 -17: X=0.00000000 Y=0.16000000 Z=0.00000000 -17: X=0.84000000 Y=0.00000000 Z=0.00000000 -17: X=0.00000000 Y=0.00000000 Z=0.84000000 -17: X=0.00000000 Y=0.00000000 Z=0.16000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -18: X=0.16600000 Y=0.16600000 Z=0.01400000 MULT=12 ISPLIT= 8 -18: X=0.16600000 Y=0.83400000 Z=0.98600000 -18: X=0.01400000 Y=0.16600000 Z=0.16600000 -18: X=0.83400000 Y=0.83400000 Z=0.01400000 -18: X=0.16600000 Y=0.98600000 Z=0.83400000 -18: X=0.83400000 Y=0.16600000 Z=0.98600000 -18: X=0.98600000 Y=0.83400000 Z=0.16600000 -18: X=0.83400000 Y=0.01400000 Z=0.83400000 -18: X=0.01400000 Y=0.83400000 Z=0.83400000 -18: X=0.83400000 Y=0.98600000 Z=0.16600000 -18: X=0.98600000 Y=0.16600000 Z=0.83400000 -18: X=0.16600000 Y=0.01400000 Z=0.16600000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000