F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 23.483627 23.483627 23.483627 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 Sc NPT= 781 R0=.000050000 RMT= 2.50 Z: 21.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.21300000 Y=0.21300000 Z=0.21300000 MULT= 8 ISPLIT= 4 -2: X=0.78700000 Y=0.78700000 Z=0.78700000 -2: X=0.78700000 Y=0.46300000 Z=0.46300000 -2: X=0.21300000 Y=0.03700000 Z=0.03700000 -2: X=0.03700000 Y=0.03700000 Z=0.21300000 -2: X=0.46300000 Y=0.46300000 Z=0.78700000 -2: X=0.46300000 Y=0.78700000 Z=0.46300000 -2: X=0.03700000 Y=0.21300000 Z=0.03700000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.43600000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -3: X=0.56400000 Y=0.87500000 Z=0.87500000 -3: X=0.87500000 Y=0.68600000 Z=0.37500000 -3: X=0.12500000 Y=0.81400000 Z=0.12500000 -3: X=0.12500000 Y=0.43600000 Z=0.12500000 -3: X=0.87500000 Y=0.56400000 Z=0.87500000 -3: X=0.81400000 Y=0.12500000 Z=0.12500000 -3: X=0.68600000 Y=0.37500000 Z=0.87500000 -3: X=0.37500000 Y=0.87500000 Z=0.68600000 -3: X=0.12500000 Y=0.12500000 Z=0.81400000 -3: X=0.12500000 Y=0.12500000 Z=0.43600000 -3: X=0.87500000 Y=0.87500000 Z=0.56400000 Sc NPT= 781 R0=.000050000 RMT= 2.50 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000