P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 13.303672 7.086473 10.053343 90.000000 90.000000 90.000000 ATOM -1: X=0.17800000 Y=0.25000000 Z=0.62400000 MULT= 4 ISPLIT= 8 -1: X=0.82200000 Y=0.75000000 Z=0.37600000 -1: X=0.67800000 Y=0.25000000 Z=0.87600000 -1: X=0.32200000 Y=0.75000000 Z=0.12400000 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 -2: X=0.04000000 Y=0.25000000 Z=0.13000000 MULT= 4 ISPLIT= 8 -2: X=0.96000000 Y=0.75000000 Z=0.87000000 -2: X=0.54000000 Y=0.25000000 Z=0.37000000 -2: X=0.46000000 Y=0.75000000 Z=0.63000000 Si NPT= 781 R0=.000100000 RMT= 2.24 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000