F LATTICE,NONEQUIV.ATOMS 6 227 Fd-3m MODE OF CALC=RELA unit=bohr 23.939240 23.939240 23.939240 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 Te NPT= 781 R0=.000010000 RMT= 2.38 Z: 52.00000 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 Pd NPT= 781 R0=.000010000 RMT= 2.38 Z: 46.00000 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 Pd NPT= 781 R0=.000010000 RMT= 2.38 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 -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 Te NPT= 781 R0=.000010000 RMT= 2.38 Z: 52.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.24029000 Y=0.24029000 Z=0.24029000 MULT= 8 ISPLIT= 4 -5: X=0.75971000 Y=0.75971000 Z=0.75971000 -5: X=0.75971000 Y=0.49029000 Z=0.49029000 -5: X=0.24029000 Y=0.00971000 Z=0.00971000 -5: X=0.00971000 Y=0.00971000 Z=0.24029000 -5: X=0.49029000 Y=0.49029000 Z=0.75971000 -5: X=0.49029000 Y=0.75971000 Z=0.49029000 -5: X=0.00971000 Y=0.24029000 Z=0.00971000 Pd NPT= 781 R0=.000010000 RMT= 2.38 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 -6: X=0.38711000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -6: X=0.61289000 Y=0.87500000 Z=0.87500000 -6: X=0.87500000 Y=0.63711000 Z=0.37500000 -6: X=0.12500000 Y=0.86289000 Z=0.12500000 -6: X=0.12500000 Y=0.38711000 Z=0.12500000 -6: X=0.87500000 Y=0.61289000 Z=0.87500000 -6: X=0.86289000 Y=0.12500000 Z=0.12500000 -6: X=0.63711000 Y=0.37500000 Z=0.87500000 -6: X=0.37500000 Y=0.87500000 Z=0.63711000 -6: X=0.12500000 Y=0.12500000 Z=0.86289000 -6: X=0.12500000 Y=0.12500000 Z=0.38711000 -6: X=0.87500000 Y=0.87500000 Z=0.61289000 Pd NPT= 781 R0=.000010000 RMT= 2.38 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000