F LATTICE,NONEQUIV.ATOMS 6 216 F-43m MODE OF CALC=RELA unit=bohr 23.752724 23.752724 23.752724 90.000000 90.000000 90.000000 ATOM -1: X=0.34570000 Y=0.34570000 Z=0.34570000 MULT= 4 ISPLIT= 4 -1: X=0.34570000 Y=0.65430000 Z=0.65430000 -1: X=0.65430000 Y=0.65430000 Z=0.34570000 -1: X=0.65430000 Y=0.34570000 Z=0.65430000 Mg NPT= 781 R0=.000100000 RMT= 2.33 Z: 12.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Mg NPT= 781 R0=.000100000 RMT= 2.33 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12657000 Y=0.12657000 Z=0.12657000 MULT= 4 ISPLIT= 4 -3: X=0.12657000 Y=0.87343000 Z=0.87343000 -3: X=0.87343000 Y=0.87343000 Z=0.12657000 -3: X=0.87343000 Y=0.12657000 Z=0.87343000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.26515000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.00000000 Y=0.73485000 Z=0.00000000 -4: X=0.00000000 Y=0.26515000 Z=0.00000000 -4: X=0.73485000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.73485000 -4: X=0.00000000 Y=0.00000000 Z=0.26515000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.18360000 Y=0.18360000 Z=0.95600000 MULT=12 ISPLIT= 8 -5: X=0.18360000 Y=0.81640000 Z=0.04400000 -5: X=0.95600000 Y=0.18360000 Z=0.18360000 -5: X=0.81640000 Y=0.81640000 Z=0.95600000 -5: X=0.18360000 Y=0.04400000 Z=0.81640000 -5: X=0.81640000 Y=0.18360000 Z=0.04400000 -5: X=0.04400000 Y=0.81640000 Z=0.18360000 -5: X=0.81640000 Y=0.95600000 Z=0.81640000 -5: X=0.95600000 Y=0.81640000 Z=0.81640000 -5: X=0.81640000 Y=0.04400000 Z=0.18360000 -5: X=0.04400000 Y=0.18360000 Z=0.81640000 -5: X=0.18360000 Y=0.95600000 Z=0.18360000 Si NPT= 781 R0=.000100000 RMT= 1.84 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.57180000 Y=0.57180000 Z=0.57180000 MULT= 4 ISPLIT= 4 -6: X=0.57180000 Y=0.42820000 Z=0.42820000 -6: X=0.42820000 Y=0.42820000 Z=0.57180000 -6: X=0.42820000 Y=0.57180000 Z=0.42820000 Si NPT= 781 R0=.000100000 RMT= 1.84 Z: 14.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503