P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 19.139146 6.747645 18.647817 90.000000 90.000000 90.000000 ATOM -1: X=0.45314000 Y=0.25000000 Z=0.37395000 MULT= 4 ISPLIT= 8 -1: X=0.54686000 Y=0.75000000 Z=0.62605000 -1: X=0.95314000 Y=0.25000000 Z=0.12605000 -1: X=0.04686000 Y=0.75000000 Z=0.87395000 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=0.12364000 Y=0.25000000 Z=0.43568000 MULT= 4 ISPLIT= 8 -2: X=0.87636000 Y=0.75000000 Z=0.56432000 -2: X=0.62364000 Y=0.25000000 Z=0.06432000 -2: X=0.37636000 Y=0.75000000 Z=0.93568000 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 -3: X=0.28415000 Y=0.25000000 Z=0.70335000 MULT= 4 ISPLIT= 8 -3: X=0.71585000 Y=0.75000000 Z=0.29665000 -3: X=0.78415000 Y=0.25000000 Z=0.79665000 -3: X=0.21585000 Y=0.75000000 Z=0.20335000 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 -4: X=0.19340000 Y=0.25000000 Z=0.00090000 MULT= 4 ISPLIT= 8 -4: X=0.80660000 Y=0.75000000 Z=0.99910000 -4: X=0.69340000 Y=0.25000000 Z=0.49910000 -4: X=0.30660000 Y=0.75000000 Z=0.50090000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.02710000 Y=0.25000000 Z=0.67970000 MULT= 4 ISPLIT= 8 -5: X=0.97290000 Y=0.75000000 Z=0.32030000 -5: X=0.52710000 Y=0.25000000 Z=0.82030000 -5: X=0.47290000 Y=0.75000000 Z=0.17970000 P NPT= 781 R0=.000100000 RMT= 2.14 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000