Dear all,

My question is how to convert any arbitrary unit cell to one with the shape of the brick?
I know that any unit cell can be represented by 3 lattice vectors and each have 3 components (tensor basically). I tried to follow the info from:
http://lammps.sandia.gov/doc/Section_howto.html
ch. 6.12, and I'm stuck at the moment.

Lattice vectors reported (for hexagonal system) using
my \\\$lattice = \\\$doc->SymmetryDefinition;
\\\$lattice->VectorC->X;
\\\$lattice->VectorC->Y;
\\\$lattice->VectorC->Z;   

are in fact not the same like those computed using python function. Does MS uses some different convention?
So, let say I have correct lattice vectors, what is next step to actually write atomic coordinates of new system where alpha=beta=gamma=90 deg?

Any help is more than welcome.

Best,
b