[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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