Generation of molecular Bravais structures by the method of discrete modeling of packings
Andrey V. Maleev · Crystallography Reports · 2001
An algorithm for the generation of possible crystal structures consisting of molecules with the known shapes in the symmetry classes with one translationally independent molecule (the so-called molecular Bravais structures) has been proposed within the framework of the method of discrete modeling of packings in molecular structures. The algorithm was used to write a special complex of computer programs. Some examples of testing this complex on molecules with the structures determined earlier by the methods of X-ray diffraction analysis are also considered.