* graphite
atom C 0.000 0.000 0.000
atom C 0.000 0.577 0.000
atom C1 0.000 0.000 1.362
atom C1 0.500 0.289 1.362
atom C 1.000 0.000 0.000
atom C 1.000 0.577 0.000
atom C1 1.000 0.000 1.362
atom C1 1.500 0.289 1.362
atom C -1.000 0.000 0.000
atom C -1.000 0.577 0.000
atom C1 -1.000 0.000 1.362
atom C1 -0.500 0.289 1.362
atom C -0.500 0.866 0.000
atom C -0.500 1.443 0.000
atom C1 -0.500 0.866 1.362
atom C1 0.000 1.155 1.362
atom C 0.500 0.866 0.000
atom C 0.500 1.443 0.000
atom C1 0.500 0.866 1.362
atom C1 1.000 1.155 1.362
atom C -1.500 0.866 0.000
atom C -1.500 1.443 0.000
atom C1 -1.500 0.866 1.362
atom C1 -1.000 1.155 1.362
atom C 0.500 -0.866 0.000
atom C 0.500 -0.289 0.000
atom C1 0.500 -0.866 1.362
atom C1 1.000 -0.577 1.362
atom C 1.500 -0.866 0.000
atom C 1.500 -0.289 0.000
atom C1 1.500 -0.866 1.362
atom C1 2.000 -0.577 1.362
atom C -0.500 -0.866 0.000
atom C -0.500 -0.289 0.000
atom C1 -0.500 -0.866 1.362
atom C1 0.000 -0.577 1.362
atom C2 0.000 0.000 2.724
atom C2 0.000 0.577 2.724
atom C3 0.000 0.000 4.086
atom C3 0.500 0.289 4.086
atom C2 1.000 0.000 2.724
atom C2 1.000 0.577 2.724
atom C3 1.000 0.000 4.086
atom C3 1.500 0.289 4.086
atom C2 -1.000 0.000 2.724
atom C2 -1.000 0.577 2.724
atom C3 -1.000 0.000 4.086
atom C3 -0.500 0.289 4.086
atom C2 -0.500 0.866 2.724
atom C2 -0.500 1.443 2.724
atom C3 -0.500 0.866 4.086
atom C3 0.000 1.155 4.086
atom C2 0.500 0.866 2.724
atom C2 0.500 1.443 2.724
atom C3 0.500 0.866 4.086
atom C3 1.000 1.155 4.086
atom C2 -1.500 0.866 2.724
atom C2 -1.500 1.443 2.724
atom C3 -1.500 0.866 4.086
atom C3 -1.000 1.155 4.086
atom C2 0.500 -0.866 2.724
atom C2 0.500 -0.289 2.724
atom C3 0.500 -0.866 4.086
atom C3 1.000 -0.577 4.086
atom C2 1.500 -0.866 2.724
atom C2 1.500 -0.289 2.724
atom C3 1.500 -0.866 4.086
atom C3 2.000 -0.577 4.086
atom C2 -0.500 -0.866 2.724
atom C2 -0.500 -0.289 2.724
atom C3 -0.500 -0.866 4.086
atom C3 0.000 -0.577 4.086
spec C 0.288 0.89 0.89 0.89
spec C1 0.288 0.89 0.89 0.89
spec C2 0.288 0.89 0.89 0.89
spec C3 0.288 0.89 0.89 0.89
bonds C C 0.000 0.750 0.041 1.00 1.00 1.00
bonds C1 C1 0.000 0.750 0.041 1.00 1.00 1.00
bonds C2 C2 0.000 0.750 0.041 1.00 1.00 1.00
bonds C3 C3 0.000 0.750 0.041 1.00 1.00 1.00
bonds C C1 0.000 1.370 0.041 1.00 1.00 1.00
bonds C1 C2 0.000 1.370 0.041 1.00 1.00 1.00
bonds C2 C3 0.000 1.370 0.041 1.00 1.00 1.00
bonds C3 C 0.000 1.370 0.041 1.00 1.00 1.00
tmat 0.950 0.313 0.006 -0.111 0.321 0.941 0.293 -0.894 0.340
dist 10.000
inc 3.000
scale 45.000
rfac 0.40
bfac 0.70
pos 0.000 0.000
switches 1 0 1 1 0 1 1 0 1
|
