CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 14.966631 8.992451 8.949932 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17300000 Z=0.17600000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.82700000 Z=0.82400000 -1: X=0.00000000 Y=0.67300000 Z=0.32400000 -1: X=0.00000000 Y=0.32700000 Z=0.67600000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.27600000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.72400000 Y=0.00000000 Z=0.00000000 -2: X=0.27600000 Y=0.50000000 Z=0.50000000 -2: X=0.72400000 Y=0.50000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000