P LATTICE,NONEQUIV.ATOMS 6 51 Pmma MODE OF CALC=RELA unit=bohr 19.768425 7.456859 11.395049 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.50000000 Z=0.81200000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.50000000 Z=0.18800000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08000000 Y=0.00000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.92000000 Y=0.00000000 Z=0.75000000 -2: X=0.58000000 Y=0.00000000 Z=0.75000000 -2: X=0.42000000 Y=0.00000000 Z=0.25000000 Nb NPT= 781 R0=.000010000 RMT= 1.70 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.10000000 Y=0.00000000 Z=0.60000000 MULT= 4 ISPLIT= 8 -3: X=0.90000000 Y=0.00000000 Z=0.40000000 -3: X=0.60000000 Y=0.00000000 Z=0.40000000 -3: X=0.40000000 Y=0.00000000 Z=0.60000000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.00000000 Z=0.13000000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.00000000 Z=0.87000000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.92000000 Y=0.50000000 Z=0.75000000 -6: X=0.58000000 Y=0.50000000 Z=0.75000000 -6: X=0.42000000 Y=0.50000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000