F LATTICE,NONEQUIV.ATOMS 5 225 Fm-3m MODE OF CALC=RELA unit=bohr 19.010645 19.010645 19.010645 90.000000 90.000000 90.000000 ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23943000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.76057000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.23943000 Z=0.00000000 -2: X=0.00000000 Y=0.76057000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.23943000 -2: X=0.00000000 Y=0.00000000 Z=0.76057000 In NPT= 781 R0=.000010000 RMT= 2.33 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 3: X=0.75000000 Y=0.75000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.73 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=0.14940000 Y=0.14940000 Z=0.14940000 MULT= 8 ISPLIT= 4 -4: X=0.85060000 Y=0.85060000 Z=0.85060000 -4: X=0.85060000 Y=0.14940000 Z=0.14940000 -4: X=0.14940000 Y=0.85060000 Z=0.85060000 -4: X=0.85060000 Y=0.85060000 Z=0.14940000 -4: X=0.14940000 Y=0.14940000 Z=0.85060000 -4: X=0.14940000 Y=0.85060000 Z=0.14940000 -4: X=0.85060000 Y=0.14940000 Z=0.85060000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000