F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.173951 24.946275 42.792848 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.30557000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.69443000 -1: X=0.87500000 Y=0.37500000 Z=0.55557000 -1: X=0.12500000 Y=0.12500000 Z=0.94443000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.62500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.37500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 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=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.87500000 Nb NPT= 781 R0=.000010000 RMT= 2.30 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33840000 Y=0.02151000 Z=0.06661000 MULT= 8 ISPLIT= 8 -4: X=0.66160000 Y=0.97849000 Z=0.93339000 -4: X=0.58840000 Y=0.27151000 Z=0.93339000 -4: X=0.91160000 Y=0.22849000 Z=0.06661000 -4: X=0.66160000 Y=0.27151000 Z=0.31661000 -4: X=0.33840000 Y=0.22849000 Z=0.18339000 -4: X=0.91160000 Y=0.02151000 Z=0.18339000 -4: X=0.58840000 Y=0.97849000 Z=0.31661000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000