[Wien] Suggestions on 32 atom Supercell

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I have created a B type 32 atom supercell (2x2x2) with a structure file
having space group 225 for a compound of the type AO2. Atom A occupies the
corners of the cube and O occupies the tetrahedral sites. 

Now, I want to add an interstitial atom O at the body centre position that
is at (0.5,0.5,0.5) to create AO2+x 

In the supercell, A atoms have 16 diff positions and O also have 16 with
multiplicity=2. 

There is no position in the structure file with the atomic positions
(0.5,0.5,0.5)

Can anybody help me as to how to create this interstitial? 

Thank you 

Suddhasattwa 

 

 

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