F LATTICE,NONEQUIV.ATOMS 6 227 Fd-3m MODE OF CALC=RELA unit=bohr 25.617127 25.617127 25.617127 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 Li NPT= 781 R0=.000100000 RMT= 2.27 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 2 ISPLIT= 2 2: X=0.62500000 Y=0.62500000 Z=0.62500000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.25000000 Z=0.25000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -4: X=0.50000000 Y=0.75000000 Z=0.75000000 -4: X=0.75000000 Y=0.75000000 Z=0.50000000 -4: X=0.75000000 Y=0.50000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.27 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.24000000 Y=0.24000000 Z=0.24000000 MULT= 8 ISPLIT= 4 -5: X=0.76000000 Y=0.76000000 Z=0.76000000 -5: X=0.76000000 Y=0.49000000 Z=0.49000000 -5: X=0.24000000 Y=0.01000000 Z=0.01000000 -5: X=0.01000000 Y=0.01000000 Z=0.24000000 -5: X=0.49000000 Y=0.49000000 Z=0.76000000 -5: X=0.49000000 Y=0.76000000 Z=0.49000000 -5: X=0.01000000 Y=0.24000000 Z=0.01000000 Li NPT= 781 R0=.000100000 RMT= 2.27 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.37500000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -6: X=0.62500000 Y=0.87500000 Z=0.87500000 -6: X=0.87500000 Y=0.62500000 Z=0.37500000 -6: X=0.12500000 Y=0.87500000 Z=0.12500000 -6: X=0.12500000 Y=0.37500000 Z=0.12500000 -6: X=0.87500000 Y=0.62500000 Z=0.87500000 -6: X=0.87500000 Y=0.12500000 Z=0.12500000 -6: X=0.62500000 Y=0.37500000 Z=0.87500000 -6: X=0.37500000 Y=0.87500000 Z=0.62500000 -6: X=0.12500000 Y=0.12500000 Z=0.87500000 -6: X=0.12500000 Y=0.12500000 Z=0.37500000 -6: X=0.87500000 Y=0.87500000 Z=0.62500000 Li NPT= 781 R0=.000100000 RMT= 2.27 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000