Re: [Open Babel] Translation of crystallographic coordinates into Cartesian

[<nd...@su...>]

Hello!

Thank you for your answers.

I used both matrixes (the first and the second) in my calculations. More
acceptable result was obtained using the first; however, the obtained
structure has changes in interatomic distances (see it in the attached
files).

Also, I tried to use the matrix, kindly provided by Vincent. I think it is
similar to ones used previously, except that the reciprocal lattice is
used. (However, it can be easily expressed through the parameters of the
direct lattice.) Obtained data are very similar (but not identical) to
those obtained using the first matrix.

At first, I also thought that the difference is in the orientation,
however, the cause is more complicated. Also, I`m interested whether the
origin location changes after the transfer of fractional coordinates in
the Cartesian.

With best wishes

Denis Nikulov