F LATTICE,NONEQUIV.ATOMS 20 196 F23 MODE OF CALC=RELA unit=bohr 35.432365 35.432365 35.432365 90.000000 90.000000 90.000000 ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08300000 Y=0.08300000 Z=0.08300000 MULT= 4 ISPLIT= 4 -2: X=0.91700000 Y=0.91700000 Z=0.08300000 -2: X=0.08300000 Y=0.91700000 Z=0.91700000 -2: X=0.91700000 Y=0.08300000 Z=0.91700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.08300000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.91700000 Y=0.75000000 Z=0.25000000 -3: X=0.25000000 Y=0.08300000 Z=0.25000000 -3: X=0.75000000 Y=0.91700000 Z=0.25000000 -3: X=0.25000000 Y=0.25000000 Z=0.08300000 -3: X=0.25000000 Y=0.75000000 Z=0.91700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.16700000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.83300000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.16700000 Z=0.00000000 -4: X=0.00000000 Y=0.83300000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.16700000 -4: X=0.00000000 Y=0.00000000 Z=0.83300000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.08300000 Y=0.08300000 Z=0.25000000 MULT=12 ISPLIT= 8 -5: X=0.91700000 Y=0.91700000 Z=0.25000000 -5: X=0.08300000 Y=0.91700000 Z=0.75000000 -5: X=0.25000000 Y=0.08300000 Z=0.08300000 -5: X=0.91700000 Y=0.08300000 Z=0.75000000 -5: X=0.75000000 Y=0.91700000 Z=0.08300000 -5: X=0.25000000 Y=0.91700000 Z=0.91700000 -5: X=0.75000000 Y=0.08300000 Z=0.91700000 -5: X=0.08300000 Y=0.25000000 Z=0.08300000 -5: X=0.91700000 Y=0.75000000 Z=0.08300000 -5: X=0.08300000 Y=0.75000000 Z=0.91700000 -5: X=0.91700000 Y=0.25000000 Z=0.91700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.08300000 Y=0.25000000 Z=0.58300000 MULT=12 ISPLIT= 8 -6: X=0.91700000 Y=0.75000000 Z=0.58300000 -6: X=0.08300000 Y=0.75000000 Z=0.41700000 -6: X=0.58300000 Y=0.08300000 Z=0.25000000 -6: X=0.91700000 Y=0.25000000 Z=0.41700000 -6: X=0.41700000 Y=0.91700000 Z=0.25000000 -6: X=0.58300000 Y=0.91700000 Z=0.75000000 -6: X=0.41700000 Y=0.08300000 Z=0.75000000 -6: X=0.25000000 Y=0.58300000 Z=0.08300000 -6: X=0.75000000 Y=0.41700000 Z=0.08300000 -6: X=0.25000000 Y=0.41700000 Z=0.91700000 -6: X=0.75000000 Y=0.58300000 Z=0.91700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 1.0000000 0.0000000 0.0000000 0.0000000-0.7071068 0.7071068 ATOM -7: X=0.00000000 Y=0.16700000 Z=0.33300000 MULT=12 ISPLIT= 8 -7: X=0.00000000 Y=0.83300000 Z=0.33300000 -7: X=0.00000000 Y=0.83300000 Z=0.66700000 -7: X=0.33300000 Y=0.00000000 Z=0.16700000 -7: X=0.00000000 Y=0.16700000 Z=0.66700000 -7: X=0.66700000 Y=0.00000000 Z=0.16700000 -7: X=0.33300000 Y=0.00000000 Z=0.83300000 -7: X=0.66700000 Y=0.00000000 Z=0.83300000 -7: X=0.16700000 Y=0.33300000 Z=0.00000000 -7: X=0.83300000 Y=0.66700000 Z=0.00000000 -7: X=0.16700000 Y=0.66700000 Z=0.00000000 -7: X=0.83300000 Y=0.33300000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -8: X=0.00000000 Y=0.16700000 Z=0.16700000 MULT=12 ISPLIT= 8 -8: X=0.00000000 Y=0.83300000 Z=0.16700000 -8: X=0.00000000 Y=0.83300000 Z=0.83300000 -8: X=0.16700000 Y=0.00000000 Z=0.16700000 -8: X=0.00000000 Y=0.16700000 Z=0.83300000 -8: X=0.83300000 Y=0.00000000 Z=0.16700000 -8: X=0.16700000 Y=0.00000000 Z=0.83300000 -8: X=0.83300000 Y=0.00000000 Z=0.83300000 -8: X=0.16700000 Y=0.16700000 Z=0.00000000 -8: X=0.83300000 Y=0.83300000 Z=0.00000000 -8: X=0.16700000 Y=0.83300000 Z=0.00000000 -8: X=0.83300000 Y=0.16700000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 ATOM 9: X=0.75000000 Y=0.75000000 Z=0.75000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 10: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 11: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33300000 Y=0.33300000 Z=0.33300000 MULT= 4 ISPLIT= 4 -12: X=0.66700000 Y=0.66700000 Z=0.33300000 -12: X=0.33300000 Y=0.66700000 Z=0.66700000 -12: X=0.66700000 Y=0.33300000 Z=0.66700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -13: X=0.41700000 Y=0.41700000 Z=0.41700000 MULT= 4 ISPLIT= 4 -13: X=0.58300000 Y=0.58300000 Z=0.41700000 -13: X=0.41700000 Y=0.58300000 Z=0.58300000 -13: X=0.58300000 Y=0.41700000 Z=0.58300000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -14: X=0.58300000 Y=0.58300000 Z=0.58300000 MULT= 4 ISPLIT= 4 -14: X=0.41700000 Y=0.41700000 Z=0.58300000 -14: X=0.58300000 Y=0.41700000 Z=0.41700000 -14: X=0.41700000 Y=0.58300000 Z=0.41700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -15: X=0.66700000 Y=0.66700000 Z=0.66700000 MULT= 4 ISPLIT= 4 -15: X=0.33300000 Y=0.33300000 Z=0.66700000 -15: X=0.66700000 Y=0.33300000 Z=0.33300000 -15: X=0.33300000 Y=0.66700000 Z=0.33300000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -16: X=0.83300000 Y=0.83300000 Z=0.83300000 MULT= 4 ISPLIT= 4 -16: X=0.16700000 Y=0.16700000 Z=0.83300000 -16: X=0.83300000 Y=0.16700000 Z=0.16700000 -16: X=0.16700000 Y=0.83300000 Z=0.16700000 Li NPT= 781 R0=.000100000 RMT= 2.36 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -17: X=0.16410000 Y=0.16410000 Z=0.16410000 MULT= 4 ISPLIT= 4 -17: X=0.83590000 Y=0.83590000 Z=0.16410000 -17: X=0.16410000 Y=0.83590000 Z=0.83590000 -17: X=0.83590000 Y=0.16410000 Z=0.83590000 Si NPT= 781 R0=.000100000 RMT= 2.48 Z: 14.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -18: X=0.91410000 Y=0.91410000 Z=0.91410000 MULT= 4 ISPLIT= 4 -18: X=0.08590000 Y=0.08590000 Z=0.91410000 -18: X=0.91410000 Y=0.08590000 Z=0.08590000 -18: X=0.08590000 Y=0.91410000 Z=0.08590000 Si NPT= 781 R0=.000100000 RMT= 2.48 Z: 14.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -19: X=0.57110000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -19: X=0.42890000 Y=0.75000000 Z=0.25000000 -19: X=0.25000000 Y=0.57110000 Z=0.25000000 -19: X=0.75000000 Y=0.42890000 Z=0.25000000 -19: X=0.25000000 Y=0.25000000 Z=0.57110000 -19: X=0.25000000 Y=0.75000000 Z=0.42890000 Si NPT= 781 R0=.000100000 RMT= 2.48 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -20: X=0.32110000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -20: X=0.67890000 Y=0.00000000 Z=0.00000000 -20: X=0.00000000 Y=0.32110000 Z=0.00000000 -20: X=0.00000000 Y=0.67890000 Z=0.00000000 -20: X=0.00000000 Y=0.00000000 Z=0.32110000 -20: X=0.00000000 Y=0.00000000 Z=0.67890000 Si NPT= 781 R0=.000100000 RMT= 2.48 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000