P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.415501 7.320799 14.295778 90.000000 90.000000 90.000000 ATOM -1: X=0.02740000 Y=0.25000000 Z=0.68150000 MULT= 4 ISPLIT= 8 -1: X=0.97260000 Y=0.75000000 Z=0.31850000 -1: X=0.52740000 Y=0.25000000 Z=0.81850000 -1: X=0.47260000 Y=0.75000000 Z=0.18150000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14260000 Y=0.25000000 Z=0.05900000 MULT= 4 ISPLIT= 8 -2: X=0.85740000 Y=0.75000000 Z=0.94100000 -2: X=0.64260000 Y=0.25000000 Z=0.44100000 -2: X=0.35740000 Y=0.75000000 Z=0.55900000 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=0.26450000 Y=0.25000000 Z=0.36880000 MULT= 4 ISPLIT= 8 -3: X=0.73550000 Y=0.75000000 Z=0.63120000 -3: X=0.76450000 Y=0.25000000 Z=0.13120000 -3: X=0.23550000 Y=0.75000000 Z=0.86880000 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