F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.204186 24.938716 42.792848 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.30590000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.69410000 -1: X=0.87500000 Y=0.37500000 Z=0.55590000 -1: X=0.12500000 Y=0.12500000 Z=0.94410000 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 Ta NPT= 781 R0=.000005000 RMT= 2.35 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33560000 Y=0.02170000 Z=0.06670000 MULT= 8 ISPLIT= 8 -4: X=0.66440000 Y=0.97830000 Z=0.93330000 -4: X=0.58560000 Y=0.27170000 Z=0.93330000 -4: X=0.91440000 Y=0.22830000 Z=0.06670000 -4: X=0.66440000 Y=0.27170000 Z=0.31670000 -4: X=0.33560000 Y=0.22830000 Z=0.18330000 -4: X=0.91440000 Y=0.02170000 Z=0.18330000 -4: X=0.58560000 Y=0.97830000 Z=0.31670000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000