Dear All,
I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database
http://europe.iza-structure.org/IZA-SC/ft.php
It's cif file when I am opening in VESTA it is showing O 26 atoms and Si 12 atoms. When I am making POSCAR it is showing 216 (O-192 and Si-96) atoms in a unit cell. It is taking all symmetry atoms in a unit cell.
I want to see only 26 O and 12 Si atoms unit cell. Is there any way to reduce total number of atoms in a unit cell because simulating big system is difficult and time taking.
I want the structure as the attached paper contains unit cell in figure 1.
Thank You
Shilendra
The unit cell of zeolite MFI (ZSM-5) does indeed contain 96 Si atoms and 192 O atoms. There is no way to describe the full periodic structure in a smaller cell in this case.
If you want to cut out a cluster, as it is done in the paper you reference, it's a different issue, but in that case I am not sure whether a plane-wave code like VASP would be the software of choice.
Best regards,
Michael
you can try this fix. Open your cif file in VNL . Export the POSCAR file from there .
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