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Abstract 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.
Crystallography Reports – Springer Journals
Published: Jan 1, 2001
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