P LATTICE,NONEQUIV.ATOMS 4 132 P42/mcm MODE OF CALC=RELA unit=bohr 9.438993 9.438993 18.151008 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.43 Z: 47.00000 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= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ta NPT= 781 R0=.000005000 RMT= 1.83 Z: 73.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26700000 Y=0.26700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.73300000 Y=0.73300000 Z=0.00000000 -3: X=0.73300000 Y=0.26700000 Z=0.50000000 -3: X=0.26700000 Y=0.73300000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18800000 Y=0.18800000 Z=0.36500000 MULT= 8 ISPLIT= 8 -4: X=0.81200000 Y=0.81200000 Z=0.63500000 -4: X=0.81200000 Y=0.18800000 Z=0.86500000 -4: X=0.18800000 Y=0.81200000 Z=0.13500000 -4: X=0.81200000 Y=0.81200000 Z=0.36500000 -4: X=0.18800000 Y=0.18800000 Z=0.63500000 -4: X=0.18800000 Y=0.81200000 Z=0.86500000 -4: X=0.81200000 Y=0.18800000 Z=0.13500000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000