P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 6.477981 7.341586 16.444397 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.07723000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.92277000 Ti NPT= 781 R0=.000050000 RMT= 1.99 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=0.03951000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.96049000 N NPT= 781 R0=.000100000 RMT= 1.71 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=0.67612000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.32388000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000