F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 25.574987 25.574987 25.574987 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.25000000 Z=0.25000000 -1: X=0.25000000 Y=0.25000000 Z=0.00000000 -1: X=0.25000000 Y=0.00000000 Z=0.25000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.20789000 Y=0.20789000 Z=0.20789000 MULT= 8 ISPLIT= 4 -2: X=0.79211000 Y=0.79211000 Z=0.79211000 -2: X=0.79211000 Y=0.45789000 Z=0.45789000 -2: X=0.20789000 Y=0.04211000 Z=0.04211000 -2: X=0.04211000 Y=0.04211000 Z=0.20789000 -2: X=0.45789000 Y=0.45789000 Z=0.79211000 -2: X=0.45789000 Y=0.79211000 Z=0.45789000 -2: X=0.04211000 Y=0.20789000 Z=0.04211000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.42250000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -3: X=0.57750000 Y=0.87500000 Z=0.87500000 -3: X=0.87500000 Y=0.67250000 Z=0.37500000 -3: X=0.12500000 Y=0.82750000 Z=0.12500000 -3: X=0.12500000 Y=0.42250000 Z=0.12500000 -3: X=0.87500000 Y=0.57750000 Z=0.87500000 -3: X=0.82750000 Y=0.12500000 Z=0.12500000 -3: X=0.67250000 Y=0.37500000 Z=0.87500000 -3: X=0.37500000 Y=0.87500000 Z=0.67250000 -3: X=0.12500000 Y=0.12500000 Z=0.82750000 -3: X=0.12500000 Y=0.12500000 Z=0.42250000 -3: X=0.87500000 Y=0.87500000 Z=0.57750000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000