F LATTICE,NONEQUIV.ATOMS 3 227 Fd-3m MODE OF CALC=RELA unit=bohr 28.157108 28.157108 28.157108 90.000000 90.000000 90.000000 ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 1: X=0.87500000 Y=0.87500000 Z=0.87500000 Ge NPT= 781 R0=.000050000 RMT= 2.23 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21710000 Y=0.21710000 Z=0.21710000 MULT= 8 ISPLIT= 4 -2: X=0.78290000 Y=0.78290000 Z=0.78290000 -2: X=0.78290000 Y=0.46710000 Z=0.46710000 -2: X=0.21710000 Y=0.03290000 Z=0.03290000 -2: X=0.03290000 Y=0.03290000 Z=0.21710000 -2: X=0.46710000 Y=0.46710000 Z=0.78290000 -2: X=0.46710000 Y=0.78290000 Z=0.46710000 -2: X=0.03290000 Y=0.21710000 Z=0.03290000 Ge NPT= 781 R0=.000050000 RMT= 2.23 Z: 32.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.06700000 Y=0.06700000 Z=0.37110000 MULT=24 ISPLIT= 8 -3: X=0.93300000 Y=0.93300000 Z=0.62890000 -3: X=0.93300000 Y=0.31700000 Z=0.62110000 -3: X=0.06700000 Y=0.18300000 Z=0.87890000 -3: X=0.37110000 Y=0.06700000 Z=0.06700000 -3: X=0.62890000 Y=0.93300000 Z=0.93300000 -3: X=0.18300000 Y=0.18300000 Z=0.37110000 -3: X=0.31700000 Y=0.31700000 Z=0.62890000 -3: X=0.93300000 Y=0.62110000 Z=0.31700000 -3: X=0.06700000 Y=0.87890000 Z=0.18300000 -3: X=0.31700000 Y=0.93300000 Z=0.62110000 -3: X=0.18300000 Y=0.06700000 Z=0.87890000 -3: X=0.87890000 Y=0.18300000 Z=0.06700000 -3: X=0.62110000 Y=0.31700000 Z=0.93300000 -3: X=0.31700000 Y=0.62890000 Z=0.31700000 -3: X=0.18300000 Y=0.37110000 Z=0.18300000 -3: X=0.37110000 Y=0.18300000 Z=0.18300000 -3: X=0.62890000 Y=0.31700000 Z=0.31700000 -3: X=0.31700000 Y=0.62110000 Z=0.93300000 -3: X=0.18300000 Y=0.87890000 Z=0.06700000 -3: X=0.87890000 Y=0.06700000 Z=0.18300000 -3: X=0.62110000 Y=0.93300000 Z=0.31700000 -3: X=0.93300000 Y=0.62890000 Z=0.93300000 -3: X=0.06700000 Y=0.37110000 Z=0.06700000 Ge NPT= 781 R0=.000050000 RMT= 2.23 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000