F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 10.689992 15.117809 32.069786 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.87500000 B NPT= 781 R0=.000100000 RMT= 1.60 Z: 5.00000 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=0.12500000 Z=0.04167000 MULT= 8 ISPLIT= 8 -2: X=0.62500000 Y=0.87500000 Z=0.95833000 -2: X=0.62500000 Y=0.37500000 Z=0.95833000 -2: X=0.87500000 Y=0.12500000 Z=0.04167000 -2: X=0.62500000 Y=0.37500000 Z=0.29167000 -2: X=0.37500000 Y=0.12500000 Z=0.20833000 -2: X=0.87500000 Y=0.12500000 Z=0.20833000 -2: X=0.62500000 Y=0.87500000 Z=0.29167000 Pd NPT= 781 R0=.000010000 RMT= 2.16 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=0.12500000 Y=0.37500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.62500000 Z=0.87500000 -3: X=0.37500000 Y=0.62500000 Z=0.87500000 -3: X=0.12500000 Y=0.87500000 Z=0.12500000 Pd NPT= 781 R0=.000010000 RMT= 2.16 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000