MODIFYING THE SIZE OF UNIT CELL

[Trong Nhan Duong]

Hello everyone,

1. I'm trying to modify the unit cell of gas molecule, I have a structure parameter of this configruation with lattice parameter a=5; b=5; c=5. What do I need to change it to a=20; b=30; c=20 without changing the bond length of atoms?

2. Beside that, I also have the other question, when I wanna move the atoms to another position, I only know that change position of each atom, I wanna ask experts that there is a way to move many atoms at the same time without changing structure or not?

Thank you,

Nhan.

[Ricardo Miguel Ruvalcaba]

Save to xyz, and then edit with Avogadro program.

[Tong Yang]

Another way to question 1: export the structure as a VASP poscar file with the cartesian atomic coordinates —> line 3, 4 and 5 are the lattice vectors of the structure. You can directly change them to what you want. After that, import the modified poscar into vesta.

For question, you can shift the whole structure by shifting the Origin. This can be done under edit-> data -> strucute-> transformation

Best regards,

Tong

On Sat, 19 Apr 2025 at 3:06 PM, 'Ricardo Miguel Ruvalcaba' via VESTA users' list <vesta-...@googlegroups.com> wrote:

Save to xyz, and then edit with Avogadro program.

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