[Wien] sgroup error - duplicated atoms

Michael Fischer dommiguel at gmx.de
Mon Jul 16 09:48:53 CEST 2007


Hello,

you need only to specify only one symmetry-unique atom to obtain a hcp-structure. The other one is generated by symmetry. As far as I can see, it seems to be the standard choice to place the atom on Wyckoff position 2c, coordinates: (1/3, 2/3, 1/4)
By the way, you can enter the coordinates as fractions in structgen.

Greetings 
Michael
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