F LATTICE,NONEQUIV.ATOMS 5 216 F-43m MODE OF CALC=RELA unit=bohr 18.387035 18.387035 18.387035 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Ga NPT= 781 R0=.000050000 RMT= 2.31 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 Si NPT= 781 R0=.000100000 RMT= 1.71 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39500000 Y=0.39500000 Z=0.39500000 MULT= 4 ISPLIT= 4 -3: X=0.39500000 Y=0.60500000 Z=0.60500000 -3: X=0.60500000 Y=0.60500000 Z=0.39500000 -3: X=0.60500000 Y=0.39500000 Z=0.60500000 Mo NPT= 781 R0=.000010000 RMT= 2.38 Z: 42.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.63400000 Y=0.63400000 Z=0.63400000 MULT= 4 ISPLIT= 4 -4: X=0.63400000 Y=0.36600000 Z=0.36600000 -4: X=0.36600000 Y=0.36600000 Z=0.63400000 -4: X=0.36600000 Y=0.63400000 Z=0.36600000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.13600000 Y=0.13600000 Z=0.13600000 MULT= 4 ISPLIT= 4 -5: X=0.13600000 Y=0.86400000 Z=0.86400000 -5: X=0.86400000 Y=0.86400000 Z=0.13600000 -5: X=0.86400000 Y=0.13600000 Z=0.86400000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503