Primitive cell parameter given chemical unit cell info

  • #1
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Experimentalists usually provide chemical unit cell information including full symmetry (space group) information of the crystal together with coordinates of independent atoms. But this cannot be directly used by ab initio packages, which requires either primitive cell or unit cell information. My question is how to construct primitive cell information given chemical unit cell information? It seems VESTA can do this job, so a related question is how to set the input file for VESTA based on the chemical unit cell information. Thanks!
 

Answers and Replies

  • #3
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Thank you very much! This really helps.
 
  • #4
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If I understand correctly, you want to generate all symmetry equivalent positions from the single Wyckoff position usually reported in crystallography papers?
These are listed, for each space group, in the International Tables for Crystallography. The same information can also be found on the Bilbao Crystallographic Server.

http://www.cryst.ehu.es/

Beware that sometimes there are two possible choices of the origin.
 

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