Convert lammps trajectory file to cif file

[chsi...@gmail.com]

Dear all,

I am performing MD simulations using LAMMPS software. I want to convert the trajectory files obtained by lammps to .cif files. I tried to to it by using VESTA, but after the conversion, the unit cell is bigger with an empty space surrounding the structure (see attached figure). I use periodic boundary conditions and the trajectories are saved in NVT ensemble. 

Does anyone know why this empty space is generated and how i could have the proper unit cell?

Thank you in advance

Regards,

Christina 

[bahman daneshian]

I recomen to use Ovitio software. It is great...you can just save your dump file in xyz format and easily import it to ovito

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[chsi...@gmail.com]

Thank you for you reply. 

With Ovito software i can't export the structure as .cif file.

[bahman daneshian]

No. Ovito is just a visualizer. You can make crystal structure with it. But Vesta is easy and perfect for crystal and suppercell creating by importinf cif files.