F LATTICE,NONEQUIV.ATOMS 7 216 F-43m MODE OF CALC=RELA unit=bohr 23.957948 23.957948 23.957948 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 4 -1: X=0.12500000 Y=0.87500000 Z=0.87500000 -1: X=0.87500000 Y=0.87500000 Z=0.12500000 -1: X=0.87500000 Y=0.12500000 Z=0.87500000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.62500000 Y=0.62500000 Z=0.62500000 MULT= 4 ISPLIT= 4 -2: X=0.62500000 Y=0.37500000 Z=0.37500000 -2: X=0.37500000 Y=0.37500000 Z=0.62500000 -2: X=0.37500000 Y=0.62500000 Z=0.37500000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.25000000 Y=0.00000000 Z=0.75000000 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 -3: X=0.00000000 Y=0.75000000 Z=0.25000000 -3: X=0.75000000 Y=0.25000000 Z=0.00000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.00000000 -4: X=0.00000000 Y=0.25000000 Z=0.00000000 -4: X=0.75000000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 -4: X=0.00000000 Y=0.00000000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM 5: X=0.75000000 Y=0.75000000 Z=0.75000000 MULT= 1 ISPLIT= 2 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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 6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 4 ISPLIT= 4 -7: X=0.37500000 Y=0.62500000 Z=0.62500000 -7: X=0.62500000 Y=0.62500000 Z=0.37500000 -7: X=0.62500000 Y=0.37500000 Z=0.62500000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503