B LATTICE,NONEQUIV.ATOMS 2 72 Ibam MODE OF CALC=RELA unit=bohr 10.659945 18.214881 10.496106 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.90 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 -2: X=0.20476000 Y=0.11696000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.79524000 Y=0.88304000 Z=0.00000000 -2: X=0.79524000 Y=0.11696000 Z=0.50000000 -2: X=0.20476000 Y=0.88304000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000