P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 5.599259 7.351035 15.095132 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.09796000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.90204000 Ti NPT= 781 R0=.000050000 RMT= 1.90 Z: 22.00000 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=0.06270000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.93730000 N NPT= 781 R0=.000100000 RMT= 1.70 Z: 7.00000 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=0.73928000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.26072000 F NPT= 781 R0=.000100000 RMT= 1.80 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000