P LATTICE,NONEQUIV.ATOMS 6 51 Pmma MODE OF CALC=RELA unit=bohr 11.924361 15.552257 19.917902 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.33923000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.00000000 Z=0.66077000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 40.00000 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=0.50000000 Z=0.78824000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.50000000 Z=0.21176000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 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=0.25276000 Z=0.12167000 MULT= 4 ISPLIT=15 -4: X=0.75000000 Y=0.74724000 Z=0.87833000 -4: X=0.75000000 Y=0.25276000 Z=0.87833000 -4: X=0.25000000 Y=0.74724000 Z=0.12167000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 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=0.25266000 Z=0.50000000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.74734000 Z=0.50000000 -5: X=0.50000000 Y=0.25266000 Z=0.50000000 -5: X=0.50000000 Y=0.74734000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25000000 Y=0.00000000 Z=0.77038000 MULT= 2 ISPLIT=15 -6: X=0.75000000 Y=0.00000000 Z=0.22962000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000