H LATTICE,NONEQUIV.ATOMS 9 189 P-62m MODE OF CALC=RELA unit=bohr 17.132257 17.132257 14.877814 90.000000 90.000000120.000000 ATOM -1: X=0.58600000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.41400000 Y=0.41400000 Z=0.50000000 -1: X=0.00000000 Y=0.58600000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.61000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.39000000 Y=0.39000000 Z=0.00000000 -2: X=0.00000000 Y=0.61000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.23900000 Y=0.00000000 Z=0.24900000 MULT= 6 ISPLIT= 8 -3: X=0.76100000 Y=0.76100000 Z=0.75100000 -3: X=0.00000000 Y=0.23900000 Z=0.24900000 -3: X=0.23900000 Y=0.00000000 Z=0.75100000 -3: X=0.76100000 Y=0.76100000 Z=0.24900000 -3: X=0.00000000 Y=0.23900000 Z=0.75100000 Ta NPT= 781 R0=.000005000 RMT= 1.99 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.20800000 MULT= 4 ISPLIT= 4 -4: X=0.33333334 Y=0.66666667 Z=0.79200000 -4: X=0.66666667 Y=0.33333333 Z=0.20800000 -4: X=0.66666666 Y=0.33333333 Z=0.79200000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26200000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -6: X=0.73800000 Y=0.73800000 Z=0.00000000 -6: X=0.00000000 Y=0.26200000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.81100000 Y=0.00000000 Z=0.26000000 MULT= 6 ISPLIT= 8 -7: X=0.18900000 Y=0.18900000 Z=0.74000000 -7: X=0.00000000 Y=0.81100000 Z=0.26000000 -7: X=0.81100000 Y=0.00000000 Z=0.74000000 -7: X=0.18900000 Y=0.18900000 Z=0.26000000 -7: X=0.00000000 Y=0.81100000 Z=0.74000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.17600000 Y=0.50000000 Z=0.28900000 MULT=12 ISPLIT= 8 -8: X=0.32400000 Y=0.82400000 Z=0.71100000 -8: X=0.50000000 Y=0.17600000 Z=0.28900000 -8: X=0.50000000 Y=0.67600000 Z=0.28900000 -8: X=0.67600000 Y=0.50000000 Z=0.71100000 -8: X=0.17600000 Y=0.50000000 Z=0.71100000 -8: X=0.82400000 Y=0.32400000 Z=0.28900000 -8: X=0.32400000 Y=0.82400000 Z=0.28900000 -8: X=0.50000000 Y=0.17600000 Z=0.71100000 -8: X=0.50000000 Y=0.67600000 Z=0.71100000 -8: X=0.67600000 Y=0.50000000 Z=0.28900000 -8: X=0.82400000 Y=0.32400000 Z=0.71100000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24200000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -9: X=0.75800000 Y=0.75800000 Z=0.50000000 -9: X=0.00000000 Y=0.24200000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000