P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 14.314675 13.171391 18.504198 90.000000 90.000000 90.000000 ATOM -1: X=0.13239000 Y=0.25000000 Z=0.24283000 MULT= 4 ISPLIT= 8 -1: X=0.86761000 Y=0.75000000 Z=0.75717000 -1: X=0.63239000 Y=0.25000000 Z=0.25717000 -1: X=0.36761000 Y=0.75000000 Z=0.74283000 Ag NPT= 781 R0=.000010000 RMT= 1.97 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 -2: X=0.30012000 Y=0.25000000 Z=0.56159000 MULT= 4 ISPLIT= 8 -2: X=0.69988000 Y=0.75000000 Z=0.43841000 -2: X=0.80012000 Y=0.25000000 Z=0.93841000 -2: X=0.19988000 Y=0.75000000 Z=0.06159000 As NPT= 781 R0=.000050000 RMT= 1.62 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.38500000 Y=0.25000000 Z=0.18550000 MULT= 4 ISPLIT= 8 -3: X=0.61500000 Y=0.75000000 Z=0.81450000 -3: X=0.88500000 Y=0.25000000 Z=0.31450000 -3: X=0.11500000 Y=0.75000000 Z=0.68550000 F NPT= 781 R0=.000100000 RMT= 1.54 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=0.00580000 Y=0.25000000 Z=0.01550000 MULT= 4 ISPLIT= 8 -4: X=0.99420000 Y=0.75000000 Z=0.98450000 -4: X=0.50580000 Y=0.25000000 Z=0.48450000 -4: X=0.49420000 Y=0.75000000 Z=0.51550000 F NPT= 781 R0=.000100000 RMT= 1.54 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=0.09990000 Y=0.25000000 Z=0.63510000 MULT= 4 ISPLIT= 8 -5: X=0.90010000 Y=0.75000000 Z=0.36490000 -5: X=0.59990000 Y=0.25000000 Z=0.86490000 -5: X=0.40010000 Y=0.75000000 Z=0.13510000 F NPT= 781 R0=.000100000 RMT= 1.54 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 -6: X=0.23290000 Y=0.07810000 Z=0.44500000 MULT= 8 ISPLIT= 8 -6: X=0.76710000 Y=0.92190000 Z=0.55500000 -6: X=0.73290000 Y=0.07810000 Z=0.05500000 -6: X=0.26710000 Y=0.92190000 Z=0.94500000 -6: X=0.26710000 Y=0.57810000 Z=0.94500000 -6: X=0.73290000 Y=0.42190000 Z=0.05500000 -6: X=0.76710000 Y=0.57810000 Z=0.55500000 -6: X=0.23290000 Y=0.42190000 Z=0.44500000 F NPT= 781 R0=.000100000 RMT= 1.54 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=0.12530000 Y=0.57520000 Z=0.17080000 MULT= 8 ISPLIT= 8 -7: X=0.87470000 Y=0.42480000 Z=0.82920000 -7: X=0.62530000 Y=0.57520000 Z=0.32920000 -7: X=0.37470000 Y=0.42480000 Z=0.67080000 -7: X=0.37470000 Y=0.07520000 Z=0.67080000 -7: X=0.62530000 Y=0.92480000 Z=0.32920000 -7: X=0.87470000 Y=0.07520000 Z=0.82920000 -7: X=0.12530000 Y=0.92480000 Z=0.17080000 F NPT= 781 R0=.000100000 RMT= 1.54 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000