P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.800670 13.073125 10.372707 90.000000 90.000000 90.000000 ATOM -1: X=0.03030000 Y=0.25000000 Z=0.64400000 MULT= 4 ISPLIT= 8 -1: X=0.96970000 Y=0.75000000 Z=0.35600000 -1: X=0.53030000 Y=0.25000000 Z=0.85600000 -1: X=0.46970000 Y=0.75000000 Z=0.14400000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.17670000 Y=0.05170000 Z=0.09280000 MULT= 8 ISPLIT= 8 -2: X=0.82330000 Y=0.94830000 Z=0.90720000 -2: X=0.67670000 Y=0.05170000 Z=0.40720000 -2: X=0.32330000 Y=0.94830000 Z=0.59280000 -2: X=0.32330000 Y=0.55170000 Z=0.59280000 -2: X=0.67670000 Y=0.44830000 Z=0.40720000 -2: X=0.82330000 Y=0.55170000 Z=0.90720000 -2: X=0.17670000 Y=0.44830000 Z=0.09280000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.36200000 Y=0.25000000 Z=0.35300000 MULT= 4 ISPLIT= 8 -3: X=0.63800000 Y=0.75000000 Z=0.64700000 -3: X=0.86200000 Y=0.25000000 Z=0.14700000 -3: X=0.13800000 Y=0.75000000 Z=0.85300000 Si NPT= 781 R0=.000100000 RMT= 1.91 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000