P LATTICE,NONEQUIV.ATOMS 6 51 Pmma MODE OF CALC=RELA unit=bohr 17.750198 10.869705 9.361703 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.66500000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.33500000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 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 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 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=0.66500000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.50000000 Z=0.33500000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25200000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.74800000 Z=0.50000000 -5: X=0.50000000 Y=0.25200000 Z=0.50000000 -5: X=0.50000000 Y=0.74800000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.24800000 Z=0.16800000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.75200000 Z=0.83200000 -6: X=0.75000000 Y=0.24800000 Z=0.83200000 -6: X=0.25000000 Y=0.75200000 Z=0.16800000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000