JinSakai

Enumeration to reach my target structure (B_3AC_6) for non stoichiometric compound

17

After exporting this cif file into POSCAR, A 0.5000 0.000000 0.000000 0.000000 Biso 1.000000 A B 0.7500 0.333333 0.666667 0.000000 Biso 1.000000 B C 1.0 0.333333 0.000000 0.250000 Biso 1.000000...

Symmetry is changing in prim.niggli.json file!!

3

In this POSCAR ,[POSCAR.zip](https://github.com/prisms-center/CASMcode/files/14144242/POSCAR.zip) symmetry is changing or lattice vector is changing while creating `prim.json` or following `prim.niggli.json` by , `ccasm init --prim POSCAR --write-prim`. That's why I am getting...

enumerate conventional unit cell

12

how to enumerate conventional unit cell instead of starting with primitive cell? suppose I have a vesta cif file for a conventional unit cell, now I want to enumerate that...

I started my enumeration with this [ [prim.json](https://github.com/user-attachments/files/16248360/prim.json) ](url) , with 9 types of atoms [C, Cl, F, H, Li, N, O, P, S,], except F,N I created vacancy on...