P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 25.823108 15.380481 9.478866 90.000000 90.000000 90.000000 ATOM -1: X=0.37450000 Y=0.50960000 Z=0.16050000 MULT= 8 ISPLIT= 8 -1: X=0.62550000 Y=0.49040000 Z=0.83950000 -1: X=0.87450000 Y=0.50960000 Z=0.33950000 -1: X=0.12550000 Y=0.49040000 Z=0.66050000 -1: X=0.12550000 Y=0.00960000 Z=0.66050000 -1: X=0.87450000 Y=0.99040000 Z=0.33950000 -1: X=0.62550000 Y=0.00960000 Z=0.83950000 -1: X=0.37450000 Y=0.99040000 Z=0.16050000 Y NPT= 781 R0=.000010000 RMT= 2.18 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18210000 Y=0.25000000 Z=0.12890000 MULT= 4 ISPLIT= 8 -2: X=0.81790000 Y=0.75000000 Z=0.87110000 -2: X=0.68210000 Y=0.25000000 Z=0.37110000 -2: X=0.31790000 Y=0.75000000 Z=0.62890000 Si NPT= 781 R0=.000100000 RMT= 1.40 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 -3: X=0.45900000 Y=0.25000000 Z=0.62140000 MULT= 4 ISPLIT= 8 -3: X=0.54100000 Y=0.75000000 Z=0.37860000 -3: X=0.95900000 Y=0.25000000 Z=0.87860000 -3: X=0.04100000 Y=0.75000000 Z=0.12140000 Si NPT= 781 R0=.000100000 RMT= 1.40 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=0.23290000 Y=0.08610000 Z=0.01250000 MULT= 8 ISPLIT= 8 -4: X=0.76710000 Y=0.91390000 Z=0.98750000 -4: X=0.73290000 Y=0.08610000 Z=0.48750000 -4: X=0.26710000 Y=0.91390000 Z=0.51250000 -4: X=0.26710000 Y=0.58610000 Z=0.51250000 -4: X=0.73290000 Y=0.41390000 Z=0.48750000 -4: X=0.76710000 Y=0.58610000 Z=0.98750000 -4: X=0.23290000 Y=0.41390000 Z=0.01250000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.15240000 Y=0.25000000 Z=0.43870000 MULT= 4 ISPLIT= 8 -5: X=0.84760000 Y=0.75000000 Z=0.56130000 -5: X=0.65240000 Y=0.25000000 Z=0.06130000 -5: X=0.34760000 Y=0.75000000 Z=0.93870000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -6: X=0.57820000 Y=0.25000000 Z=0.55880000 MULT= 4 ISPLIT= 8 -6: X=0.42180000 Y=0.75000000 Z=0.44120000 -6: X=0.07820000 Y=0.25000000 Z=0.94120000 -6: X=0.92180000 Y=0.75000000 Z=0.05880000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -7: X=0.04770000 Y=0.58170000 Z=0.29940000 MULT= 8 ISPLIT= 8 -7: X=0.95230000 Y=0.41830000 Z=0.70060000 -7: X=0.54770000 Y=0.58170000 Z=0.20060000 -7: X=0.45230000 Y=0.41830000 Z=0.79940000 -7: X=0.45230000 Y=0.08170000 Z=0.79940000 -7: X=0.54770000 Y=0.91830000 Z=0.20060000 -7: X=0.95230000 Y=0.08170000 Z=0.70060000 -7: X=0.04770000 Y=0.91830000 Z=0.29940000 O NPT= 781 R0=.000100000 RMT= 1.62 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 -8: X=0.39690000 Y=0.25000000 Z=0.33860000 MULT= 4 ISPLIT= 8 -8: X=0.60310000 Y=0.75000000 Z=0.66140000 -8: X=0.89690000 Y=0.25000000 Z=0.16140000 -8: X=0.10310000 Y=0.75000000 Z=0.83860000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000