P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 13.426504 13.426504 7.831025 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18100000 Y=0.68100000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.81900000 Y=0.31900000 Z=0.50000000 -2: X=0.31900000 Y=0.18100000 Z=0.50000000 -2: X=0.68100000 Y=0.81900000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.61700000 Y=0.11700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.38300000 Y=0.88300000 Z=0.00000000 -3: X=0.88300000 Y=0.61700000 Z=0.00000000 -3: X=0.11700000 Y=0.38300000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000