P LATTICE,NONEQUIV.ATOMS 3 111 P-42m MODE OF CALC=RELA unit=bohr 10.143294 10.143294 10.165404 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Si NPT= 781 R0=.000100000 RMT= 1.99 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=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.99 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 -3: X=0.27890000 Y=0.27890000 Z=0.22170000 MULT= 4 ISPLIT= 8 -3: X=0.27890000 Y=0.72110000 Z=0.77830000 -3: X=0.72110000 Y=0.72110000 Z=0.22170000 -3: X=0.72110000 Y=0.27890000 Z=0.77830000 As NPT= 781 R0=.000050000 RMT= 2.50000 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000