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<p>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.</p>
<p>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.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de komal bapna <komal.bapna@gmail.com><br>
<b>Enviado:</b> lunes, 13 de abril de 2015 07:57 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] how to generate supercell of 14 atoms</font>
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Dear Wein users</div>
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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. </div>
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Q-1 How to generate a supercell having 14 atoms or multiple of it? </div>
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Q-2 Using existing possibility to generate a supercell, can I have composition A1.5C0.5BO4?</div>
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Kindly help me.</div>
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With Regards</div>
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