P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 17.107313 14.015154 17.765126 90.000000 90.000000 90.000000 ATOM -1: X=0.39690000 Y=0.06570000 Z=0.18090000 MULT= 8 ISPLIT= 8 -1: X=0.60310000 Y=0.93430000 Z=0.81910000 -1: X=0.89690000 Y=0.06570000 Z=0.31910000 -1: X=0.10310000 Y=0.93430000 Z=0.68090000 -1: X=0.10310000 Y=0.56570000 Z=0.68090000 -1: X=0.89690000 Y=0.43430000 Z=0.31910000 -1: X=0.60310000 Y=0.56570000 Z=0.81910000 -1: X=0.39690000 Y=0.43430000 Z=0.18090000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11170000 Y=0.05760000 Z=0.09260000 MULT= 8 ISPLIT= 8 -2: X=0.88830000 Y=0.94240000 Z=0.90740000 -2: X=0.61170000 Y=0.05760000 Z=0.40740000 -2: X=0.38830000 Y=0.94240000 Z=0.59260000 -2: X=0.38830000 Y=0.55760000 Z=0.59260000 -2: X=0.61170000 Y=0.44240000 Z=0.40740000 -2: X=0.88830000 Y=0.55760000 Z=0.90740000 -2: X=0.11170000 Y=0.44240000 Z=0.09260000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18190000 Y=0.55920000 Z=0.37860000 MULT= 8 ISPLIT= 8 -3: X=0.81810000 Y=0.44080000 Z=0.62140000 -3: X=0.68190000 Y=0.55920000 Z=0.12140000 -3: X=0.31810000 Y=0.44080000 Z=0.87860000 -3: X=0.31810000 Y=0.05920000 Z=0.87860000 -3: X=0.68190000 Y=0.94080000 Z=0.12140000 -3: X=0.81810000 Y=0.05920000 Z=0.62140000 -3: X=0.18190000 Y=0.94080000 Z=0.37860000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.35210000 Y=0.25000000 Z=0.43220000 MULT= 4 ISPLIT= 8 -4: X=0.64790000 Y=0.75000000 Z=0.56780000 -4: X=0.85210000 Y=0.25000000 Z=0.06780000 -4: X=0.14790000 Y=0.75000000 Z=0.93220000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.04980000 Y=0.25000000 Z=0.83500000 MULT= 4 ISPLIT= 8 -5: X=0.95020000 Y=0.75000000 Z=0.16500000 -5: X=0.54980000 Y=0.25000000 Z=0.66500000 -5: X=0.45020000 Y=0.75000000 Z=0.33500000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.05920000 Y=0.25000000 Z=0.52900000 MULT= 4 ISPLIT= 8 -6: X=0.94080000 Y=0.75000000 Z=0.47100000 -6: X=0.55920000 Y=0.25000000 Z=0.97100000 -6: X=0.44080000 Y=0.75000000 Z=0.02900000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.13390000 Y=0.25000000 Z=0.28710000 MULT= 4 ISPLIT= 8 -7: X=0.86610000 Y=0.75000000 Z=0.71290000 -7: X=0.63390000 Y=0.25000000 Z=0.21290000 -7: X=0.36610000 Y=0.75000000 Z=0.78710000 Si NPT= 781 R0=.000100000 RMT= 1.86 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 -8: X=0.27300000 Y=0.25000000 Z=0.67770000 MULT= 4 ISPLIT= 8 -8: X=0.72700000 Y=0.75000000 Z=0.32230000 -8: X=0.77300000 Y=0.25000000 Z=0.82230000 -8: X=0.22700000 Y=0.75000000 Z=0.17770000 Si NPT= 781 R0=.000100000 RMT= 1.86 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000