[Wien] Hexagonal structure generation

Chandrika rcais at cal3.vsnl.net.in
Wed Apr 12 10:14:33 CEST 2006


Hello,
I am trying to work with a hexagonal system (186) C46v-P63mc. 
I generated the template in many different ways but always the space group changes in sgroup.First I chose the particular space group with 4 atoms and gave one position (first position) for all atoms. I also tried with 2 atoms and 2 + 2 positions by chosing H as well as space group 186. In all cases there is a change in space group. I have read the mailing list discussions but have not been able to understand this.
The inputs were
4HSiC    a =3.07, c = 10.06
Lattice coordinates
Si  0.00000000  0.00000000  0.00000000     
Si  0.00000000  0.00000000  0.50000000     
C   0.00000000  0.00000000  0.18750000     
C   0.00000000  0.00000000  0.68750000     
Si  0.33333333  0.66666667  0.24982500     
Si  0.66666667  0.33333333  0.74982500     
C   0.33333333  0.66666667  0.43732500     
C   0.66666667  0.33333333  0.93732500    
Please suggest how I can get the specific space group (186).
Thank you in advance,
Best wishes
Chandrika
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