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-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de komal bapna <komal.ba...@gmail.com> Enviado: lunes, 13 de abril de 2015 07:57 a. m. Para: wien@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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