P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.453295 7.351035 14.305227 90.000000 90.000000 90.000000 ATOM -1: X=0.14600000 Y=0.25000000 Z=0.06400000 MULT= 4 ISPLIT= 8 -1: X=0.85400000 Y=0.75000000 Z=0.93600000 -1: X=0.64600000 Y=0.25000000 Z=0.43600000 -1: X=0.35400000 Y=0.75000000 Z=0.56400000 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 -2: X=0.02400000 Y=0.25000000 Z=0.67800000 MULT= 4 ISPLIT= 8 -2: X=0.97600000 Y=0.75000000 Z=0.32200000 -2: X=0.52400000 Y=0.25000000 Z=0.82200000 -2: X=0.47600000 Y=0.75000000 Z=0.17800000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.26300000 Y=0.25000000 Z=0.37800000 MULT= 4 ISPLIT= 8 -3: X=0.73700000 Y=0.75000000 Z=0.62200000 -3: X=0.76300000 Y=0.25000000 Z=0.12200000 -3: X=0.23700000 Y=0.75000000 Z=0.87800000 Si NPT= 781 R0=.000100000 RMT= 1.98 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000