P LATTICE,NONEQUIV.ATOMS 5 48 Pnnn MODE OF CALC=RELA unit=bohr 8.464650 15.243665 17.637003 90.000000 90.000000 90.000000 ATOM -1: X=0.04036000 Y=0.08568000 Z=0.15029000 MULT= 8 ISPLIT= 8 -1: X=0.95964000 Y=0.91432000 Z=0.84971000 -1: X=0.54036000 Y=0.58568000 Z=0.84971000 -1: X=0.45964000 Y=0.41432000 Z=0.15029000 -1: X=0.95964000 Y=0.58568000 Z=0.65029000 -1: X=0.04036000 Y=0.41432000 Z=0.34971000 -1: X=0.45964000 Y=0.08568000 Z=0.34971000 -1: X=0.54036000 Y=0.91432000 Z=0.65029000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.53243000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.46757000 Z=0.75000000 -2: X=0.75000000 Y=0.03243000 Z=0.75000000 -2: X=0.25000000 Y=0.96757000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.12137000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.87863000 -3: X=0.75000000 Y=0.75000000 Z=0.62137000 -3: X=0.25000000 Y=0.25000000 Z=0.37863000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.12053000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.25000000 Y=0.87947000 Z=0.75000000 -4: X=0.25000000 Y=0.62053000 Z=0.75000000 -4: X=0.75000000 Y=0.37947000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.50000000 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000