F LATTICE,NONEQUIV.ATOMS 5 227 Fd-3m MODE OF CALC=RELA unit=bohr 29.022414 29.022414 29.022414 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 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 2: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 2: X=0.62500000 Y=0.62500000 Z=0.62500000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 3: X=0.87500000 Y=0.87500000 Z=0.87500000 Ge NPT= 781 R0=.000050000 RMT= 2.27 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 -4: X=0.21930000 Y=0.21930000 Z=0.21930000 MULT= 8 ISPLIT= 4 -4: X=0.78070000 Y=0.78070000 Z=0.78070000 -4: X=0.78070000 Y=0.46930000 Z=0.46930000 -4: X=0.21930000 Y=0.03070000 Z=0.03070000 -4: X=0.03070000 Y=0.03070000 Z=0.21930000 -4: X=0.46930000 Y=0.46930000 Z=0.78070000 -4: X=0.46930000 Y=0.78070000 Z=0.46930000 -4: X=0.03070000 Y=0.21930000 Z=0.03070000 Ge NPT= 781 R0=.000050000 RMT= 2.27 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 -5: X=0.06650000 Y=0.06650000 Z=0.37390000 MULT=24 ISPLIT= 8 -5: X=0.93350000 Y=0.93350000 Z=0.62610000 -5: X=0.93350000 Y=0.31650000 Z=0.62390000 -5: X=0.06650000 Y=0.18350000 Z=0.87610000 -5: X=0.37390000 Y=0.06650000 Z=0.06650000 -5: X=0.62610000 Y=0.93350000 Z=0.93350000 -5: X=0.18350000 Y=0.18350000 Z=0.37390000 -5: X=0.31650000 Y=0.31650000 Z=0.62610000 -5: X=0.93350000 Y=0.62390000 Z=0.31650000 -5: X=0.06650000 Y=0.87610000 Z=0.18350000 -5: X=0.31650000 Y=0.93350000 Z=0.62390000 -5: X=0.18350000 Y=0.06650000 Z=0.87610000 -5: X=0.87610000 Y=0.18350000 Z=0.06650000 -5: X=0.62390000 Y=0.31650000 Z=0.93350000 -5: X=0.31650000 Y=0.62610000 Z=0.31650000 -5: X=0.18350000 Y=0.37390000 Z=0.18350000 -5: X=0.37390000 Y=0.18350000 Z=0.18350000 -5: X=0.62610000 Y=0.31650000 Z=0.31650000 -5: X=0.31650000 Y=0.62390000 Z=0.93350000 -5: X=0.18350000 Y=0.87610000 Z=0.06650000 -5: X=0.87610000 Y=0.06650000 Z=0.18350000 -5: X=0.62390000 Y=0.93350000 Z=0.31650000 -5: X=0.93350000 Y=0.62610000 Z=0.93350000 -5: X=0.06650000 Y=0.37390000 Z=0.06650000 Ge NPT= 781 R0=.000050000 RMT= 2.27 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000