F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.249540 25.624686 44.408564 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.30477000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.69523000 -1: X=0.87500000 Y=0.37500000 Z=0.55477000 -1: X=0.12500000 Y=0.12500000 Z=0.94523000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.33720000 Y=0.02500000 Z=0.06854000 MULT= 8 ISPLIT= 8 -4: X=0.66280000 Y=0.97500000 Z=0.93146000 -4: X=0.58720000 Y=0.27500000 Z=0.93146000 -4: X=0.91280000 Y=0.22500000 Z=0.06854000 -4: X=0.66280000 Y=0.27500000 Z=0.31854000 -4: X=0.33720000 Y=0.22500000 Z=0.18146000 -4: X=0.91280000 Y=0.02500000 Z=0.18146000 -4: X=0.58720000 Y=0.97500000 Z=0.31854000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000