F LATTICE,NONEQUIV.ATOMS 20 216 F-43m MODE OF CALC=RELA unit=bohr 35.432365 35.432365 35.432365 90.000000 90.000000 90.000000 ATOM -1: X=0.16410000 Y=0.16410000 Z=0.16410000 MULT= 4 ISPLIT= 4 -1: X=0.16410000 Y=0.83590000 Z=0.83590000 -1: X=0.83590000 Y=0.83590000 Z=0.16410000 -1: 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 -2: X=0.91410000 Y=0.91410000 Z=0.91410000 MULT= 4 ISPLIT= 4 -2: X=0.91410000 Y=0.08590000 Z=0.08590000 -2: X=0.08590000 Y=0.08590000 Z=0.91410000 -2: 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 -3: X=0.57110000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.25000000 Y=0.42890000 Z=0.75000000 -3: X=0.25000000 Y=0.57110000 Z=0.25000000 -3: X=0.42890000 Y=0.75000000 Z=0.25000000 -3: X=0.75000000 Y=0.25000000 Z=0.42890000 -3: X=0.25000000 Y=0.25000000 Z=0.57110000 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 -4: X=0.32110000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.00000000 Y=0.67890000 Z=0.00000000 -4: X=0.00000000 Y=0.32110000 Z=0.00000000 -4: X=0.67890000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.67890000 -4: X=0.00000000 Y=0.00000000 Z=0.32110000 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 5: 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 6: 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 7: 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 8: 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 -9: X=0.33300000 Y=0.33300000 Z=0.33300000 MULT= 4 ISPLIT= 4 -9: X=0.33300000 Y=0.66700000 Z=0.66700000 -9: X=0.66700000 Y=0.66700000 Z=0.33300000 -9: 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 -10: X=0.41700000 Y=0.41700000 Z=0.41700000 MULT= 4 ISPLIT= 4 -10: X=0.41700000 Y=0.58300000 Z=0.58300000 -10: X=0.58300000 Y=0.58300000 Z=0.41700000 -10: 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 -11: X=0.58300000 Y=0.58300000 Z=0.58300000 MULT= 4 ISPLIT= 4 -11: X=0.58300000 Y=0.41700000 Z=0.41700000 -11: X=0.41700000 Y=0.41700000 Z=0.58300000 -11: 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 -12: X=0.66700000 Y=0.66700000 Z=0.66700000 MULT= 4 ISPLIT= 4 -12: X=0.66700000 Y=0.33300000 Z=0.33300000 -12: X=0.33300000 Y=0.33300000 Z=0.66700000 -12: 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 -13: X=0.83300000 Y=0.83300000 Z=0.83300000 MULT= 4 ISPLIT= 4 -13: X=0.83300000 Y=0.16700000 Z=0.16700000 -13: X=0.16700000 Y=0.16700000 Z=0.83300000 -13: 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 -14: X=0.08300000 Y=0.08300000 Z=0.08300000 MULT= 4 ISPLIT= 4 -14: X=0.08300000 Y=0.91700000 Z=0.91700000 -14: X=0.91700000 Y=0.91700000 Z=0.08300000 -14: 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 -15: X=0.08300000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -15: X=0.25000000 Y=0.91700000 Z=0.75000000 -15: X=0.25000000 Y=0.08300000 Z=0.25000000 -15: X=0.91700000 Y=0.75000000 Z=0.25000000 -15: X=0.75000000 Y=0.25000000 Z=0.91700000 -15: X=0.25000000 Y=0.25000000 Z=0.08300000 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 -16: X=0.16700000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -16: X=0.00000000 Y=0.83300000 Z=0.00000000 -16: X=0.00000000 Y=0.16700000 Z=0.00000000 -16: X=0.83300000 Y=0.00000000 Z=0.00000000 -16: X=0.00000000 Y=0.00000000 Z=0.83300000 -16: X=0.00000000 Y=0.00000000 Z=0.16700000 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 -17: X=0.08300000 Y=0.08300000 Z=0.25000000 MULT=12 ISPLIT= 8 -17: X=0.08300000 Y=0.91700000 Z=0.75000000 -17: X=0.25000000 Y=0.08300000 Z=0.08300000 -17: X=0.91700000 Y=0.91700000 Z=0.25000000 -17: X=0.08300000 Y=0.75000000 Z=0.91700000 -17: X=0.91700000 Y=0.08300000 Z=0.75000000 -17: X=0.75000000 Y=0.91700000 Z=0.08300000 -17: X=0.91700000 Y=0.25000000 Z=0.91700000 -17: X=0.25000000 Y=0.91700000 Z=0.91700000 -17: X=0.91700000 Y=0.75000000 Z=0.08300000 -17: X=0.75000000 Y=0.08300000 Z=0.91700000 -17: X=0.08300000 Y=0.25000000 Z=0.08300000 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 -18: X=0.08300000 Y=0.08300000 Z=0.75000000 MULT=12 ISPLIT= 8 -18: X=0.08300000 Y=0.91700000 Z=0.25000000 -18: X=0.75000000 Y=0.08300000 Z=0.08300000 -18: X=0.91700000 Y=0.91700000 Z=0.75000000 -18: X=0.08300000 Y=0.25000000 Z=0.91700000 -18: X=0.91700000 Y=0.08300000 Z=0.25000000 -18: X=0.25000000 Y=0.91700000 Z=0.08300000 -18: X=0.91700000 Y=0.75000000 Z=0.91700000 -18: X=0.75000000 Y=0.91700000 Z=0.91700000 -18: X=0.91700000 Y=0.25000000 Z=0.08300000 -18: X=0.25000000 Y=0.08300000 Z=0.91700000 -18: X=0.08300000 Y=0.75000000 Z=0.08300000 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 -19: X=0.16700000 Y=0.16700000 Z=0.50000000 MULT=12 ISPLIT= 8 -19: X=0.16700000 Y=0.83300000 Z=0.50000000 -19: X=0.50000000 Y=0.16700000 Z=0.16700000 -19: X=0.83300000 Y=0.83300000 Z=0.50000000 -19: X=0.16700000 Y=0.50000000 Z=0.83300000 -19: X=0.83300000 Y=0.16700000 Z=0.50000000 -19: X=0.50000000 Y=0.83300000 Z=0.16700000 -19: X=0.83300000 Y=0.50000000 Z=0.83300000 -19: X=0.50000000 Y=0.83300000 Z=0.83300000 -19: X=0.83300000 Y=0.50000000 Z=0.16700000 -19: X=0.50000000 Y=0.16700000 Z=0.83300000 -19: X=0.16700000 Y=0.50000000 Z=0.16700000 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 -20: X=0.16700000 Y=0.16700000 Z=0.00000000 MULT=12 ISPLIT= 8 -20: X=0.16700000 Y=0.83300000 Z=0.00000000 -20: X=0.00000000 Y=0.16700000 Z=0.16700000 -20: X=0.83300000 Y=0.83300000 Z=0.00000000 -20: X=0.16700000 Y=0.00000000 Z=0.83300000 -20: X=0.83300000 Y=0.16700000 Z=0.00000000 -20: X=0.00000000 Y=0.83300000 Z=0.16700000 -20: X=0.83300000 Y=0.00000000 Z=0.83300000 -20: X=0.00000000 Y=0.83300000 Z=0.83300000 -20: X=0.83300000 Y=0.00000000 Z=0.16700000 -20: X=0.00000000 Y=0.16700000 Z=0.83300000 -20: X=0.16700000 Y=0.00000000 Z=0.16700000 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