P LATTICE,NONEQUIV.ATOMS 4 51 Pmma MODE OF CALC=RELA unit=bohr 7.594809 13.154384 5.861930 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.66670000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.33330000 Li NPT= 781 R0=.000100000 RMT= 0.95 Z: 3.00000 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=0.50000000 Z=0.16670000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.50000000 Z=0.83330000 Li NPT= 781 R0=.000100000 RMT= 0.95 Z: 3.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.00 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.50000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.00 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000