H LATTICE,NONEQUIV.ATOMS 9 174 P-6 MODE OF CALC=RELA unit=bohr 13.088243 13.088243 19.231743 90.000000 90.000000120.000000 ATOM -1: X=0.66666667 Y=0.33333333 Z=0.24050000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.75950000 Zr NPT= 781 R0=.000010000 RMT= 2.01 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 -2: X=0.00000000 Y=0.00000000 Z=0.30700000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.69300000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.19400000 MULT= 2 ISPLIT= 4 -3: X=0.33333334 Y=0.66666667 Z=0.80600000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.28067000 Y=0.20633000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.92566000 Y=0.71933000 Z=0.00000000 -4: X=0.79367000 Y=0.07434000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.38 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=0.05267000 Y=0.46033000 Z=0.50000000 MULT= 3 ISPLIT= 8 -5: X=0.40766000 Y=0.94733000 Z=0.50000000 -5: X=0.53967000 Y=0.59234000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.38 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=0.06467000 Y=0.24333000 Z=0.00000000 MULT= 3 ISPLIT= 8 -6: X=0.17866000 Y=0.93533000 Z=0.00000000 -6: X=0.75667000 Y=0.82134000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -7: X=0.26967000 Y=0.42233000 Z=0.50000000 MULT= 3 ISPLIT= 8 -7: X=0.15266000 Y=0.73033000 Z=0.50000000 -7: X=0.57767000 Y=0.84734000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.40967000 Y=0.31333000 Z=0.13300000 MULT= 6 ISPLIT= 8 -8: X=0.90366000 Y=0.59033000 Z=0.86700000 -8: X=0.68667000 Y=0.09634000 Z=0.13300000 -8: X=0.40967000 Y=0.31333000 Z=0.86700000 -8: X=0.90366000 Y=0.59033000 Z=0.13300000 -8: X=0.68667000 Y=0.09634000 Z=0.86700000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.43367000 Y=0.07833000 Z=0.36700000 MULT= 6 ISPLIT= 8 -9: X=0.64466000 Y=0.56633000 Z=0.63300000 -9: X=0.92167000 Y=0.35534000 Z=0.36700000 -9: X=0.43367000 Y=0.07833000 Z=0.63300000 -9: X=0.64466000 Y=0.56633000 Z=0.36700000 -9: X=0.92167000 Y=0.35534000 Z=0.63300000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000