P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 12.916278 12.916278 9.361703 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.32 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.32 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.41 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.55700000 Z=0.31000000 MULT= 8 ISPLIT= 8 -4: X=0.75000000 Y=0.44300000 Z=0.69000000 -4: X=0.94300000 Y=0.25000000 Z=0.31000000 -4: X=0.05700000 Y=0.75000000 Z=0.69000000 -4: X=0.25000000 Y=0.94300000 Z=0.31000000 -4: X=0.75000000 Y=0.05700000 Z=0.69000000 -4: X=0.55700000 Y=0.25000000 Z=0.31000000 -4: X=0.44300000 Y=0.75000000 Z=0.69000000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -5: X=0.75000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000