B LATTICE,NONEQUIV.ATOMS 2 72 Ibam MODE OF CALC=RELA unit=bohr 11.334577 18.271762 11.056788 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= 1.87 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=0.21163000 Y=0.12342000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.78837000 Y=0.87658000 Z=0.00000000 -2: X=0.78837000 Y=0.12342000 Z=0.50000000 -2: X=0.21163000 Y=0.87658000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000