H LATTICE,NONEQUIV.ATOMS 1 191 P6/mmm MODE OF CALC=RELA unit=bohr 4.816912 4.816912 4.503217 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 2.24 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000