F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 19.410511 19.410511 19.410511 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -1: X=0.50000000 Y=0.75000000 Z=0.75000000 -1: X=0.75000000 Y=0.75000000 Z=0.50000000 -1: X=0.75000000 Y=0.50000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 1.99 Z: 51.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.32360000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -3: X=0.67640000 Y=0.87500000 Z=0.87500000 -3: X=0.87500000 Y=0.57360000 Z=0.37500000 -3: X=0.12500000 Y=0.92640000 Z=0.12500000 -3: X=0.12500000 Y=0.32360000 Z=0.12500000 -3: X=0.87500000 Y=0.67640000 Z=0.87500000 -3: X=0.92640000 Y=0.12500000 Z=0.12500000 -3: X=0.57360000 Y=0.37500000 Z=0.87500000 -3: X=0.37500000 Y=0.87500000 Z=0.57360000 -3: X=0.12500000 Y=0.12500000 Z=0.92640000 -3: X=0.12500000 Y=0.12500000 Z=0.32360000 -3: X=0.87500000 Y=0.87500000 Z=0.67640000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000