[Wien] how to generate supercell of 14 atoms

[Oleg Rubel]

VESTA is very useful and visual tool for generating supercells (http://jp-minerals.org/vesta/en/download.html). It has a learning curve, but it pays back.
Load your structure in VESTA and go to Edit -> Edit Data -> Unit Cell
There is an Option button for Symmetry. It allows to edit Rotation matrix [1 0 0; 0 1 0; 0 0 1]
If you would like to extend along X, it should look like [2 0 0; 0 1 0; 0 0 1]
The structure can be modified Edit -> Edit Data -> Structure parameters (replace, displace, add atoms)
Then export to *cif format
Use cif2struct in Wien2k to get the structure file.

I hope it will help
Oleg

> On Apr 13, 2015, at 10:32, delamora <delamora at unam.mx> wrote:
> 
> Depending on the symmetry you can put 2 cells in a, b or c direction. The direction would be in which the replaced atom is furthest apart.
> From the formula it seems to be tetragonal, so you can put 2x2x1 and replace in cells in the diagonal and you will have after "group" a rotated cell by 45.
> De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de komal bapna <komal.bapna at gmail.com>
> Enviado: lunes, 13 de abril de 2015 07:57 a. m.
> Para: wien at zeus.theochem.tuwien.ac.at
> Asunto: [Wien] how to generate supercell of 14 atoms
>  
> Dear Wein users
> 
> I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at A site (A1.5C0.5BO4). To get required composition I need to generate 14 atoms in supercell. While trying to generate supercell in Wein2K, only possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can be generated. 
> Q-1 How to generate a supercell having 14 atoms or multiple of it? 
> Q-2 Using existing possibility to generate a supercell, can I have composition A1.5C0.5BO4?
> 
> ​Kindly help me.​
> 
> ​With Regards​
> 
> 
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