Supercell with different rotated subcells

[Qwynt]

Dear People,

I know I can double the cell size by setting for example the first element of the rotation matrix P to 2, but how can I create a supercell where the "newly added cell" has another direction than the "prototype" unit cell?

Is there a possibility to double the unit cell and rotate the new part afterward?

Thanks a lot for your help.

[KK M]

hi

not sure if the following link helps you to understand.

https://www.youtube.com/watch?v=GQsLf9JUH-w

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[Qwynt]

Thank you for your answer.

I do not want to build the whole cell by myself. I have a vesta-file of a unit cell.

I thought I can to stuff like

"New Structure" -> add my original unit cell

"Phase" -> impot the same unit cell again, shift it, rotate it 90° and merge the two cells to a supercell and delete the duplicate atoms.

But it does not really work, I thought there must be a more easy way, than building the whole supercell by my own.

On Tuesday, October 27, 2020 at 6:46:00 AM UTC+1, KK M wrote:

hi

not sure if the following link helps you to understand.

https://www.youtube.com/watch?v=GQsLf9JUH-w

On Tue, Oct 27, 2020 at 1:29 AM Qwynt <gwnpjo...@gmail.com> wrote:

Dear People,

I know I can double the cell size by setting for example the first element of the rotation matrix P to 2, but how can I create a supercell where the "newly added cell" has another direction than the "prototype" unit cell?

Is there a possibility to double the unit cell and rotate the new part afterward?

Thanks a lot for your help.

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[KK M]

could you do up to importing and rotating, etc.?

and then presume, once you delete the atoms, you could not save them or what?

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[Qwynt]

Actually I could rotate and shift it and I also could save it. But somehow not as a supercell.
I cannot understand how I get the whole list of atom positions. If I export the file i just get the same file as I would get if I export the normal unit cell.

I think I should do a further step to transform the two unit cells into a supercell to get the correct cif file.