P LATTICE,NONEQUIV.ATOMS 2 137 P42/nmc MODE OF CALC=RELA unit=bohr 6.760495 6.760495 9.825820 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 2.08 Z: 72.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.05500000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.94500000 -2: X=0.25000000 Y=0.25000000 Z=0.55500000 -2: X=0.75000000 Y=0.75000000 Z=0.44500000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000