Rotate cell with atoms to align along a given direction

[Louis Fry]

Hi there,

    I am having trouble rotating a cell: I wish to rotate an fcc Si unit cell such that a (111) plane is perpendicular to the z axis. I expect that when I export this to xyz I can later translate only along xy vectors, this is for use with Quantum Espresso ESM option. I tried applying a rotation operation after removing symmetry, and choosing 'Do Nothing', it then superposes a rotated cell on top of the original, at least that is what it looks like. What is the correct way to do this if at all possible within VESTA? Attached is the file I am working with.

Thanks for the help,
Louis

[Muthu V]

Hi Louis

first load your cif or vasp poscar file then go to remove symmetry then press apply button. now just do as follows

you can see there is a button "Transform" near to remove symmetry. select transform button then you wil get a window

in the rotation matrix option enrter

1 0 -1 

1 -2  1

1 1 1

then click ok. now select yes in upcommong window.

now you have select "Add position as new sites in cell" ( the option you see after 'Do nothing' )

then ok. now you will get what you want