H LATTICE,NONEQUIV.ATOMS 8 189 P-62m MODE OF CALC=RELA unit=bohr 17.009425 17.009425 14.615142 90.000000 90.000000120.000000 ATOM -1: X=0.59500000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.40500000 Y=0.40500000 Z=0.00000000 -1: X=0.00000000 Y=0.59500000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.24200000 Y=0.00000000 Z=0.26100000 MULT= 6 ISPLIT= 8 -2: X=0.75800000 Y=0.75800000 Z=0.73900000 -2: X=0.00000000 Y=0.24200000 Z=0.26100000 -2: X=0.24200000 Y=0.00000000 Z=0.73900000 -2: X=0.75800000 Y=0.75800000 Z=0.26100000 -2: X=0.00000000 Y=0.24200000 Z=0.73900000 Ta NPT= 781 R0=.000005000 RMT= 1.98 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 -3: X=0.33333333 Y=0.66666667 Z=0.29300000 MULT= 4 ISPLIT= 4 -3: X=0.33333334 Y=0.66666667 Z=0.70700000 -3: X=0.66666667 Y=0.33333333 Z=0.29300000 -3: X=0.66666666 Y=0.33333333 Z=0.70700000 Si NPT= 781 R0=.000100000 RMT= 1.36 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 -4: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -5: X=0.31400000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -5: X=0.68600000 Y=0.68600000 Z=0.50000000 -5: X=0.00000000 Y=0.31400000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -6: X=0.80900000 Y=0.00000000 Z=0.25800000 MULT= 6 ISPLIT= 8 -6: X=0.19100000 Y=0.19100000 Z=0.74200000 -6: X=0.00000000 Y=0.80900000 Z=0.25800000 -6: X=0.80900000 Y=0.00000000 Z=0.74200000 -6: X=0.19100000 Y=0.19100000 Z=0.25800000 -6: X=0.00000000 Y=0.80900000 Z=0.74200000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -7: X=0.17400000 Y=0.50000000 Z=0.22100000 MULT=12 ISPLIT= 8 -7: X=0.32600000 Y=0.82600000 Z=0.77900000 -7: X=0.50000000 Y=0.17400000 Z=0.22100000 -7: X=0.50000000 Y=0.67400000 Z=0.22100000 -7: X=0.67400000 Y=0.50000000 Z=0.77900000 -7: X=0.17400000 Y=0.50000000 Z=0.77900000 -7: X=0.82600000 Y=0.32600000 Z=0.22100000 -7: X=0.32600000 Y=0.82600000 Z=0.22100000 -7: X=0.50000000 Y=0.17400000 Z=0.77900000 -7: X=0.50000000 Y=0.67400000 Z=0.77900000 -7: X=0.67400000 Y=0.50000000 Z=0.22100000 -7: X=0.82600000 Y=0.32600000 Z=0.77900000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -8: X=0.20800000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -8: X=0.79200000 Y=0.79200000 Z=0.00000000 -8: X=0.00000000 Y=0.20800000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000