P LATTICE,NONEQUIV.ATOMS 6 19 P212121 MODE OF CALC=RELA unit=bohr 13.246980 13.246980 13.246980 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.33000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.67000000 Z=0.75000000 -1: X=0.75000000 Y=0.17000000 Z=0.75000000 -1: X=0.75000000 Y=0.83000000 Z=0.25000000 Si NPT= 781 R0=.000100000 RMT= 1.27 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=0.08000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.42000000 Y=0.00000000 Z=0.50000000 -2: X=0.58000000 Y=0.50000000 Z=0.00000000 -2: X=0.92000000 Y=0.50000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.27 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 -3: X=0.33000000 Y=0.15000000 Z=0.36000000 MULT= 4 ISPLIT= 8 -3: X=0.17000000 Y=0.85000000 Z=0.86000000 -3: X=0.83000000 Y=0.35000000 Z=0.64000000 -3: X=0.67000000 Y=0.65000000 Z=0.14000000 O NPT= 781 R0=.000100000 RMT= 1.47 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=0.44000000 Y=0.36000000 Z=0.08000000 MULT= 4 ISPLIT= 8 -4: X=0.06000000 Y=0.64000000 Z=0.58000000 -4: X=0.94000000 Y=0.14000000 Z=0.92000000 -4: X=0.56000000 Y=0.86000000 Z=0.42000000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -5: X=0.12500000 Y=0.44000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -5: X=0.37500000 Y=0.56000000 Z=0.87500000 -5: X=0.62500000 Y=0.06000000 Z=0.62500000 -5: X=0.87500000 Y=0.94000000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -6: X=0.12500000 Y=0.21000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -6: X=0.37500000 Y=0.79000000 Z=0.62500000 -6: X=0.62500000 Y=0.29000000 Z=0.87500000 -6: X=0.87500000 Y=0.71000000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000