I am working on 28 atom system. I need a primitive cell with 7 atoms. How should I get a primitive cell or primitive lattice vectors for this structure? I have the .cif file. Is there any way to get the primitive cell from this?
Thanks is advance.
Maybe checking the Niggli cell...
http://scripts.iucr.org/cgi-bin/paper?S0567739470000177
Some details here : http://www.xrayforum.co.uk/viewtopic.php?t=1370
Hello. You are looking for Bilbao Crystallographic Server at http://www.cryst.ehu.es
There you serch for structure utilities (green button). You can submit a .cif file and do some conversions including primitive-conventional cells.
It is lso possible to use XCrysDen or Virtual Nano Lab from Quantum Wise (those are free). The latter can use cifs also.
Dear Konrad,
Thank you for your reply. There are so many programs in structure utilities domain in Bilbao Crystallographic Server. Can you please point out the correct one?
Dear Anees,
I have gone through your suggestions. But aflow.org does not support more than 50 atoms. And I am not familiar with phonopy. Is there any possibilities to get the primitive structure with other freewares?
Thank you once again.
Very simple. Just check "Covert to the Niggli reduced cell" when exporting data as POSCAR using VESTA.
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