P LATTICE,NONEQUIV.ATOMS 3 51 Pmma MODE OF CALC=RELA unit=bohr 23.770865 7.664729 8.959192 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.58158000 Y=0.50000000 Z=0.30255000 MULT= 4 ISPLIT= 8 -2: X=0.41842000 Y=0.50000000 Z=0.69745000 -2: X=0.08158000 Y=0.50000000 Z=0.69745000 -2: X=0.91842000 Y=0.50000000 Z=0.30255000 Te NPT= 781 R0=.000010000 RMT= 2.46 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.23103000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.00000000 Z=0.76897000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000