Transforming from rhombohedral to hexagonal cell

[Nurit M]

Hello,

I am new to VESTA and I am trying to convert a 10-atoms rhombohedral cell to a 30-atoms hexagonal cell (see the attached paper, figure 1). 

The primitive cell (attached in VASP POSCAR format) has lattice constant 5.42734 A, angle=55.5093 deg.

I know that the transformation matrix is

-1   1   0

 1   0  -1

 1   1   1

and that the lattice constants of the hexagonal cell are a=5.0549 A, c=13.7277 A, angles 90,90,120.

After applying the transformation matrix to the primitive cell, and specifying the new lattice parameters, I am left with 598 atoms, instead of the desired 30. I am aware that atoms can be removed, but I don't know how to correctly choose the ones I remove to get the same structure as in the attached paper?

Thanks in advance

Nurit.

[Shinie Shewangizaw]

Hello Nurit,

Did you get the answer for your question? I have the same question?

best regards, 

Shinie