P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 14.393477 13.550470 19.154453 90.000000 90.000000 90.000000 ATOM -1: X=0.30322000 Y=0.25000000 Z=0.55822000 MULT= 4 ISPLIT= 8 -1: X=0.69678000 Y=0.75000000 Z=0.44178000 -1: X=0.80322000 Y=0.25000000 Z=0.94178000 -1: X=0.19678000 Y=0.75000000 Z=0.05822000 Au NPT= 781 R0=.000005000 RMT= 1.84 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=0.13404000 Y=0.25000000 Z=0.24198000 MULT= 4 ISPLIT= 8 -2: X=0.86596000 Y=0.75000000 Z=0.75802000 -2: X=0.63404000 Y=0.25000000 Z=0.25802000 -2: X=0.36596000 Y=0.75000000 Z=0.74198000 Ag NPT= 781 R0=.000010000 RMT= 1.96 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.38540000 Y=0.25000000 Z=0.18890000 MULT= 4 ISPLIT= 8 -3: X=0.61460000 Y=0.75000000 Z=0.81110000 -3: X=0.88540000 Y=0.25000000 Z=0.31110000 -3: X=0.11460000 Y=0.75000000 Z=0.68890000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.03320000 Y=0.25000000 Z=0.02450000 MULT= 4 ISPLIT= 8 -4: X=0.96680000 Y=0.75000000 Z=0.97550000 -4: X=0.53320000 Y=0.25000000 Z=0.47550000 -4: X=0.46680000 Y=0.75000000 Z=0.52450000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.22560000 Y=0.06850000 Z=0.43310000 MULT= 8 ISPLIT= 8 -5: X=0.77440000 Y=0.93150000 Z=0.56690000 -5: X=0.72560000 Y=0.06850000 Z=0.06690000 -5: X=0.27440000 Y=0.93150000 Z=0.93310000 -5: X=0.27440000 Y=0.56850000 Z=0.93310000 -5: X=0.72560000 Y=0.43150000 Z=0.06690000 -5: X=0.77440000 Y=0.56850000 Z=0.56690000 -5: X=0.22560000 Y=0.43150000 Z=0.43310000 F NPT= 781 R0=.000100000 RMT= 1.59 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=0.12070000 Y=0.56550000 Z=0.18050000 MULT= 8 ISPLIT= 8 -6: X=0.87930000 Y=0.43450000 Z=0.81950000 -6: X=0.62070000 Y=0.56550000 Z=0.31950000 -6: X=0.37930000 Y=0.43450000 Z=0.68050000 -6: X=0.37930000 Y=0.06550000 Z=0.68050000 -6: X=0.62070000 Y=0.93450000 Z=0.31950000 -6: X=0.87930000 Y=0.06550000 Z=0.81950000 -6: X=0.12070000 Y=0.93450000 Z=0.18050000 F NPT= 781 R0=.000100000 RMT= 1.59 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=0.08600000 Y=0.25000000 Z=0.63420000 MULT= 4 ISPLIT= 8 -7: X=0.91400000 Y=0.75000000 Z=0.36580000 -7: X=0.58600000 Y=0.25000000 Z=0.86580000 -7: X=0.41400000 Y=0.75000000 Z=0.13420000 F NPT= 781 R0=.000100000 RMT= 1.59 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000