R LATTICE,NONEQUIV.ATOMS 8 148 R-3 MODE OF CALC=RELA unit=bohr 18.724163 18.724163 24.598752 90.000000 90.000000120.000000 ATOM -1: X=0.23630000 Y=0.23630000 Z=0.23630000 MULT= 2 ISPLIT= 4 -1: X=0.76370000 Y=0.76370000 Z=0.76370000 Na NPT= 781 R0=.000100000 RMT= 2.08 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.08 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.08 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 1.36 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=0.27190000 Y=0.27149000 Z=0.73960000 MULT= 6 ISPLIT= 8 -5: X=0.72810000 Y=0.72851000 Z=0.26040000 -5: X=0.27149000 Y=0.73960000 Z=0.27190000 -5: X=0.72851000 Y=0.26040000 Z=0.72810000 -5: X=0.73960000 Y=0.27190000 Z=0.27149000 -5: X=0.26040000 Y=0.72810000 Z=0.72851000 Si NPT= 781 R0=.000100000 RMT= 1.36 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 -6: X=0.54510000 Y=0.21290000 Z=0.21280000 MULT= 6 ISPLIT= 8 -6: X=0.45490000 Y=0.78710000 Z=0.78720000 -6: X=0.21290000 Y=0.21280000 Z=0.54510000 -6: X=0.78710000 Y=0.78720000 Z=0.45490000 -6: X=0.21280000 Y=0.54510000 Z=0.21290000 -6: X=0.78720000 Y=0.45490000 Z=0.78710000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -7: X=0.16900000 Y=0.16919000 Z=0.91810000 MULT= 6 ISPLIT= 8 -7: X=0.83100000 Y=0.83081000 Z=0.08190000 -7: X=0.16919000 Y=0.91810000 Z=0.16900000 -7: X=0.83081000 Y=0.08190000 Z=0.83100000 -7: X=0.91810000 Y=0.16900000 Z=0.16919000 -7: X=0.08190000 Y=0.83100000 Z=0.83081000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.23460000 Y=0.49981000 Z=0.76500000 MULT= 6 ISPLIT= 8 -8: X=0.76540000 Y=0.50019000 Z=0.23500000 -8: X=0.49981000 Y=0.76500000 Z=0.23460000 -8: X=0.50019000 Y=0.23500000 Z=0.76540000 -8: X=0.76500000 Y=0.23460000 Z=0.49981000 -8: X=0.23500000 Y=0.76540000 Z=0.50019000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000