P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 6.729126 7.779058 16.334793 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.10000000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.90000000 Hf NPT= 781 R0=.000005000 RMT= 2.19 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.66070000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.33930000 Br NPT= 781 R0=.000050000 RMT= 2.50 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.04100000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.95900000 N NPT= 781 R0=.000100000 RMT= 1.79 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000