P LATTICE,NONEQUIV.ATOMS 9 55 Pbam MODE OF CALC=RELA unit=bohr 17.357135 18.986078 15.248200 90.000000 90.000000 90.000000 ATOM -1: X=0.08500000 Y=0.23900000 Z=0.25100000 MULT= 8 ISPLIT=15 -1: X=0.91500000 Y=0.76100000 Z=0.74900000 -1: X=0.08500000 Y=0.23900000 Z=0.74900000 -1: X=0.91500000 Y=0.76100000 Z=0.25100000 -1: X=0.41500000 Y=0.73900000 Z=0.25100000 -1: X=0.58500000 Y=0.26100000 Z=0.74900000 -1: X=0.41500000 Y=0.73900000 Z=0.74900000 -1: X=0.58500000 Y=0.26100000 Z=0.25100000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.24500000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.75500000 -2: X=0.50000000 Y=0.50000000 Z=0.24500000 -2: X=0.50000000 Y=0.50000000 Z=0.75500000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32600000 Y=0.04900000 Z=0.24800000 MULT= 8 ISPLIT=15 -3: X=0.67400000 Y=0.95100000 Z=0.75200000 -3: X=0.32600000 Y=0.04900000 Z=0.75200000 -3: X=0.67400000 Y=0.95100000 Z=0.24800000 -3: X=0.17400000 Y=0.54900000 Z=0.24800000 -3: X=0.82600000 Y=0.45100000 Z=0.75200000 -3: X=0.17400000 Y=0.54900000 Z=0.75200000 -3: X=0.82600000 Y=0.45100000 Z=0.24800000 Zr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33000000 Y=0.32200000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.67000000 Y=0.67800000 Z=0.00000000 -4: X=0.17000000 Y=0.82200000 Z=0.00000000 -4: X=0.83000000 Y=0.17800000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33600000 Y=0.31400000 Z=0.35300000 MULT= 8 ISPLIT=15 -5: X=0.66400000 Y=0.68600000 Z=0.64700000 -5: X=0.33600000 Y=0.31400000 Z=0.64700000 -5: X=0.66400000 Y=0.68600000 Z=0.35300000 -5: X=0.16400000 Y=0.81400000 Z=0.35300000 -5: X=0.83600000 Y=0.18600000 Z=0.64700000 -5: X=0.16400000 Y=0.81400000 Z=0.64700000 -5: X=0.83600000 Y=0.18600000 Z=0.35300000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.03600000 Y=0.38700000 Z=0.00000000 MULT= 4 ISPLIT=15 -6: X=0.96400000 Y=0.61300000 Z=0.00000000 -6: X=0.46400000 Y=0.88700000 Z=0.00000000 -6: X=0.53600000 Y=0.11300000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.01900000 Y=0.39300000 Z=0.50000000 MULT= 4 ISPLIT=15 -7: X=0.98100000 Y=0.60700000 Z=0.50000000 -7: X=0.48100000 Y=0.89300000 Z=0.50000000 -7: X=0.51900000 Y=0.10700000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.13200000 Y=0.09100000 Z=0.00000000 MULT= 4 ISPLIT=15 -8: X=0.86800000 Y=0.90900000 Z=0.00000000 -8: X=0.36800000 Y=0.59100000 Z=0.00000000 -8: X=0.63200000 Y=0.40900000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.11900000 Y=0.09500000 Z=0.50000000 MULT= 4 ISPLIT=15 -9: X=0.88100000 Y=0.90500000 Z=0.50000000 -9: X=0.38100000 Y=0.59500000 Z=0.50000000 -9: X=0.61900000 Y=0.40500000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000