P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.837579 14.276881 9.939959 90.000000 90.000000 90.000000 ATOM -1: X=0.18100000 Y=0.05100000 Z=0.17800000 MULT= 8 ISPLIT= 8 -1: X=0.81900000 Y=0.94900000 Z=0.82200000 -1: X=0.68100000 Y=0.05100000 Z=0.32200000 -1: X=0.31900000 Y=0.94900000 Z=0.67800000 -1: X=0.31900000 Y=0.55100000 Z=0.67800000 -1: X=0.68100000 Y=0.44900000 Z=0.32200000 -1: X=0.81900000 Y=0.55100000 Z=0.82200000 -1: X=0.18100000 Y=0.44900000 Z=0.17800000 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 -2: X=0.00500000 Y=0.25000000 Z=0.59600000 MULT= 4 ISPLIT= 8 -2: X=0.99500000 Y=0.75000000 Z=0.40400000 -2: X=0.50500000 Y=0.25000000 Z=0.90400000 -2: X=0.49500000 Y=0.75000000 Z=0.09600000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.39800000 Y=0.25000000 Z=0.47000000 MULT= 4 ISPLIT= 8 -3: X=0.60200000 Y=0.75000000 Z=0.53000000 -3: X=0.89800000 Y=0.25000000 Z=0.03000000 -3: X=0.10200000 Y=0.75000000 Z=0.97000000 Si NPT= 781 R0=.000100000 RMT= 1.87 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000