P LATTICE,NONEQUIV.ATOMS 6 25 Pmm2 MODE OF CALC=RELA unit=bohr 6.838919 12.268102 9.391939 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.40 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.40 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 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.40 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 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.40 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 -5: X=0.50000000 Y=0.28800000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.71200000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.87 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.35000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75000000 Z=0.35000000 Si NPT= 781 R0=.000100000 RMT= 1.87 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000