P LATTICE,NONEQUIV.ATOMS 2 131 P42/mmc MODE OF CALC=RELA unit=bohr 5.858151 5.858151 10.280110 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=0.00000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.08 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 -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000