P LATTICE,NONEQUIV.ATOMS 9 2 P-1 MODE OF CALC=RELA unit=bohr 9.421041 9.492094 18.851908 76.870000 77.177000 61.070000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.04 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 2.04 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 -3: X=0.29971000 Y=0.21634000 Z=0.25005000 MULT= 2 ISPLIT= 8 -3: X=0.70029000 Y=0.78366000 Z=0.74995000 Pd NPT= 781 R0=.000010000 RMT= 1.84 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 -4: X=0.34540000 Y=0.54650000 Z=0.13750000 MULT= 2 ISPLIT= 8 -4: X=0.65460000 Y=0.45350000 Z=0.86250000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02150000 Y=0.26320000 Z=0.13230000 MULT= 2 ISPLIT= 8 -5: X=0.97850000 Y=0.73680000 Z=0.86770000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.57300000 Y=0.17800000 Z=0.36790000 MULT= 2 ISPLIT= 8 -6: X=0.42700000 Y=0.82200000 Z=0.63210000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.24670000 Y=0.87510000 Z=0.36440000 MULT= 2 ISPLIT= 8 -7: X=0.75330000 Y=0.12490000 Z=0.63560000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.35990000 Y=0.05680000 Z=0.86630000 MULT= 2 ISPLIT= 8 -8: X=0.64010000 Y=0.94320000 Z=0.13370000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.02990000 Y=0.51880000 Z=0.63600000 MULT= 2 ISPLIT= 8 -9: X=0.97010000 Y=0.48120000 Z=0.36400000 F NPT= 781 R0=.000100000 RMT= 1.66 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000