P LATTICE,NONEQUIV.ATOMS 4 51 Pmma MODE OF CALC=RELA unit=bohr 4.743213 4.743213 14.925057 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.50000000 Z=0.68890000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.50000000 Z=0.31110000 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 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=0.00000000 Z=0.08450000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.91550000 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 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=0.00000000 Z=0.55170000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.44830000 C NPT= 781 R0=.000100000 RMT= 1.41 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.50000000 Z=0.19480000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.50000000 Z=0.80520000 N NPT= 781 R0=.000100000 RMT= 1.51 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000