H LATTICE,NONEQUIV.ATOMS 12 173 P63 MODE OF CALC=RELA unit=bohr 18.991748 18.991748 15.835905 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.82000000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.32000000 Si NPT= 781 R0=.000100000 RMT= 1.31 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 -3: X=0.33333333 Y=0.66666667 Z=0.18000000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.68000000 Al NPT= 781 R0=.000100000 RMT= 1.42 Z: 13.00000 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=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.42 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=0.01000000 Y=0.43000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.58000000 Y=0.01000000 Z=0.50000000 -5: X=0.57000000 Y=0.58000000 Z=0.00000000 -5: X=0.99000000 Y=0.57000000 Z=0.50000000 -5: X=0.42000000 Y=0.99000000 Z=0.00000000 -5: X=0.43000000 Y=0.42000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09000000 Y=0.33000000 Z=0.33000000 MULT= 6 ISPLIT= 8 -6: X=0.76000000 Y=0.09000000 Z=0.83000000 -6: X=0.67000000 Y=0.76000000 Z=0.33000000 -6: X=0.91000000 Y=0.67000000 Z=0.83000000 -6: X=0.24000000 Y=0.91000000 Z=0.33000000 -6: X=0.33000000 Y=0.24000000 Z=0.83000000 Si NPT= 781 R0=.000100000 RMT= 1.31 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=0.33000000 Y=0.24000000 Z=0.17000000 MULT= 6 ISPLIT= 8 -7: X=0.09000000 Y=0.33000000 Z=0.67000000 -7: X=0.76000000 Y=0.09000000 Z=0.17000000 -7: X=0.67000000 Y=0.76000000 Z=0.67000000 -7: X=0.91000000 Y=0.67000000 Z=0.17000000 -7: X=0.24000000 Y=0.91000000 Z=0.67000000 Al NPT= 781 R0=.000100000 RMT= 1.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33000000 Y=0.31000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -8: X=0.02000000 Y=0.33000000 Z=0.50000000 -8: X=0.69000000 Y=0.02000000 Z=0.00000000 -8: X=0.67000000 Y=0.69000000 Z=0.50000000 -8: X=0.98000000 Y=0.67000000 Z=0.00000000 -8: X=0.31000000 Y=0.98000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.42 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=0.52000000 Y=0.35000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.17000000 Y=0.52000000 Z=0.75000000 -9: X=0.65000000 Y=0.17000000 Z=0.25000000 -9: X=0.48000000 Y=0.65000000 Z=0.75000000 -9: X=0.83000000 Y=0.48000000 Z=0.25000000 -9: X=0.35000000 Y=0.83000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -10: X=0.17000000 Y=0.52000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.65000000 Y=0.17000000 Z=0.75000000 -10: X=0.48000000 Y=0.65000000 Z=0.25000000 -10: X=0.83000000 Y=0.48000000 Z=0.75000000 -10: X=0.35000000 Y=0.83000000 Z=0.25000000 -10: X=0.52000000 Y=0.35000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -11: X=0.25000000 Y=0.28000000 Z=0.31000000 MULT= 6 ISPLIT= 8 -11: X=0.97000000 Y=0.25000000 Z=0.81000000 -11: X=0.72000000 Y=0.97000000 Z=0.31000000 -11: X=0.75000000 Y=0.72000000 Z=0.81000000 -11: X=0.03000000 Y=0.75000000 Z=0.31000000 -11: X=0.28000000 Y=0.03000000 Z=0.81000000 O NPT= 781 R0=.000100000 RMT= 1.42 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 -12: X=0.28000000 Y=0.03000000 Z=0.19000000 MULT= 6 ISPLIT= 8 -12: X=0.25000000 Y=0.28000000 Z=0.69000000 -12: X=0.97000000 Y=0.25000000 Z=0.19000000 -12: X=0.72000000 Y=0.97000000 Z=0.69000000 -12: X=0.75000000 Y=0.72000000 Z=0.19000000 -12: X=0.03000000 Y=0.75000000 Z=0.69000000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000