P LATTICE,NONEQUIV.ATOMS 2 51 Pmma MODE OF CALC=RELA unit=bohr 8.713527 5.253439 9.416505 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.18200000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.00000000 Z=0.81800000 Nb NPT= 781 R0=.000010000 RMT= 2.49 Z: 41.00000 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=0.50000000 Z=0.67200000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.50000000 Z=0.32800000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000