F LATTICE,NONEQUIV.ATOMS 7 216 F-43m MODE OF CALC=RELA unit=bohr 34.905131 34.905131 34.905131 90.000000 90.000000 90.000000 ATOM -1: X=0.58300000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.25000000 Y=0.41700000 Z=0.75000000 -1: X=0.25000000 Y=0.58300000 Z=0.25000000 -1: X=0.41700000 Y=0.75000000 Z=0.25000000 -1: X=0.75000000 Y=0.25000000 Z=0.41700000 -1: X=0.25000000 Y=0.25000000 Z=0.58300000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.08300000 Y=0.08300000 Z=0.25000000 MULT=12 ISPLIT= 8 -2: X=0.08300000 Y=0.91700000 Z=0.75000000 -2: X=0.25000000 Y=0.08300000 Z=0.08300000 -2: X=0.91700000 Y=0.91700000 Z=0.25000000 -2: X=0.08300000 Y=0.75000000 Z=0.91700000 -2: X=0.91700000 Y=0.08300000 Z=0.75000000 -2: X=0.75000000 Y=0.91700000 Z=0.08300000 -2: X=0.91700000 Y=0.25000000 Z=0.91700000 -2: X=0.25000000 Y=0.91700000 Z=0.91700000 -2: X=0.91700000 Y=0.75000000 Z=0.08300000 -2: X=0.75000000 Y=0.08300000 Z=0.91700000 -2: X=0.08300000 Y=0.25000000 Z=0.08300000 In NPT= 781 R0=.000010000 RMT= 2.49 Z: 49.00000 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= 1 ISPLIT= 2 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66700000 Y=0.66700000 Z=0.66700000 MULT= 4 ISPLIT= 4 -4: X=0.66700000 Y=0.33300000 Z=0.33300000 -4: X=0.33300000 Y=0.33300000 Z=0.66700000 -4: X=0.33300000 Y=0.66700000 Z=0.33300000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.33300000 Y=0.33300000 Z=0.33300000 MULT= 4 ISPLIT= 4 -5: X=0.33300000 Y=0.66700000 Z=0.66700000 -5: X=0.66700000 Y=0.66700000 Z=0.33300000 -5: X=0.66700000 Y=0.33300000 Z=0.66700000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 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=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -6: X=0.00000000 Y=0.66700000 Z=0.00000000 -6: X=0.00000000 Y=0.33300000 Z=0.00000000 -6: X=0.66700000 Y=0.00000000 Z=0.00000000 -6: X=0.00000000 Y=0.00000000 Z=0.66700000 -6: X=0.00000000 Y=0.00000000 Z=0.33300000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -7: X=0.16700000 Y=0.16700000 Z=0.00000000 MULT=12 ISPLIT= 8 -7: X=0.16700000 Y=0.83300000 Z=0.00000000 -7: X=0.00000000 Y=0.16700000 Z=0.16700000 -7: X=0.83300000 Y=0.83300000 Z=0.00000000 -7: X=0.16700000 Y=0.00000000 Z=0.83300000 -7: X=0.83300000 Y=0.16700000 Z=0.00000000 -7: X=0.00000000 Y=0.83300000 Z=0.16700000 -7: X=0.83300000 Y=0.00000000 Z=0.83300000 -7: X=0.00000000 Y=0.83300000 Z=0.83300000 -7: X=0.83300000 Y=0.00000000 Z=0.16700000 -7: X=0.00000000 Y=0.16700000 Z=0.83300000 -7: X=0.16700000 Y=0.00000000 Z=0.16700000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000