I'm a new Vesta learner, I have downloaded cif of Ch3Nh3PbI3. Total number of atom in chemical formula for Ch3Nh3PbI3 is 12. But when i convert this cif to poscar file using Vesta, total number of atom comes out to be 60. I want to reduce number of atom from 60 to 12 in poscar file.
Sir,,
Remove the Extra atom from the option, boundary atoms-remove extra or boundary atoms.
Anjna Devi I have removed extra atoms in Vesta. But when i convert this cif to poscar, no of atoms remain the same.
Are you planning to do a calculation on a single "molecule" of the perovskite CH3NH3PbI3? Otherwise, reducing the size of your system will destroy the solid state environment. I speculate that your isolated system will decompose into NH3, CH3I, and PbI2. The unit cells (which are typically what you get from .cif files) are designed to incorporate the minimum information needed to describe the environment. For example, the unit cell of Si contains 8 atoms. The unit cell of sulfur (which exists as S8) consists of 32 atoms.
B. R. Ramachandran Thank you for your response.
I have cif for cubic Ch3Nh3PbI3, for which the total number of atoms in poscar file comes out to be 12, and the structure remain the same when i open it in Xcrysden.
But i want to do the same for tetragonal Ch3Nh3PbI3,
I have attached both cif for cubic and tetragonal
Dear Tahir Wahab
Here, i am attaching some pictures that how to remove and save the .cif file.
Go to Edit bonds -Do not search atoms beyond boundaries - export data in as per your need. You can import the positions of atoms by save as on your PC.
Dear Tahir Wahab
i am here attaching your cubic.cif file which i have converted. If it is according to you then reply.
Anjna Devi Thank you for your response.
I had already done these steps "Go to Edit bonds -Do not search atoms beyond boundaries - export data in as per your need". But it did not work.
Secondly I am facing problem in cif for tetragonal.
There is no issue in cif for cubic. I have done my calculation using cif for cubic
It seems to me that in "tetra.cif", the PbI6 octahedra are distorted in such a way that it takes a larger number of atoms to make a periodic structure.
https://youtu.be/blK5rgeKh4g
How to remove boundary atoms and export the data, not to save but export.
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