P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 14.458295 18.528765 23.094343 90.000000 90.000000 90.000000 ATOM -1: X=0.15285000 Y=0.05528000 Z=0.30657000 MULT= 8 ISPLIT= 8 -1: X=0.84715000 Y=0.94472000 Z=0.69343000 -1: X=0.65285000 Y=0.05528000 Z=0.19343000 -1: X=0.34715000 Y=0.94472000 Z=0.80657000 -1: X=0.34715000 Y=0.55528000 Z=0.80657000 -1: X=0.65285000 Y=0.44472000 Z=0.19343000 -1: X=0.84715000 Y=0.55528000 Z=0.69343000 -1: X=0.15285000 Y=0.44472000 Z=0.30657000 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=0.15428000 Y=0.25000000 Z=0.60182000 MULT= 4 ISPLIT= 8 -2: X=0.84572000 Y=0.75000000 Z=0.39818000 -2: X=0.65428000 Y=0.25000000 Z=0.89818000 -2: X=0.34572000 Y=0.75000000 Z=0.10182000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01209000 Y=0.25000000 Z=0.08255000 MULT= 4 ISPLIT= 8 -3: X=0.98791000 Y=0.75000000 Z=0.91745000 -3: X=0.51209000 Y=0.25000000 Z=0.41745000 -3: X=0.48791000 Y=0.75000000 Z=0.58255000 Si NPT= 781 R0=.000100000 RMT= 2.22 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28453000 Y=0.12951000 Z=0.04816000 MULT= 8 ISPLIT= 8 -4: X=0.71547000 Y=0.87049000 Z=0.95184000 -4: X=0.78453000 Y=0.12951000 Z=0.45184000 -4: X=0.21547000 Y=0.87049000 Z=0.54816000 -4: X=0.21547000 Y=0.62951000 Z=0.54816000 -4: X=0.78453000 Y=0.37049000 Z=0.45184000 -4: X=0.71547000 Y=0.62951000 Z=0.95184000 -4: X=0.28453000 Y=0.37049000 Z=0.04816000 Si NPT= 781 R0=.000100000 RMT= 2.22 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 -5: X=0.64004000 Y=0.25000000 Z=0.60116000 MULT= 4 ISPLIT= 8 -5: X=0.35996000 Y=0.75000000 Z=0.39884000 -5: X=0.14004000 Y=0.25000000 Z=0.89884000 -5: X=0.85996000 Y=0.75000000 Z=0.10116000 Si NPT= 781 R0=.000100000 RMT= 2.22 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.37 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000