SEXIE - a microcomputer program for the calculation of coordination shells and geometries. Nature of problem: Calculation of coordination shells and geometries around a central atom in a crystal structure and presentation in a form suitable for EXAFS data interpretation. Solution method: Based on the input of space group, unit cell parameters and fractional coordinates of nonequivalent atoms in the unit cell, we expand the cluster of atoms and calculate the distances from each symmetry- generated atom to the central atom, sort the distances into shells and attempt to indentify shell geometries.
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References in zbMATH (referenced in 1 article )
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- Rupp, Bernhard; Smith, Bryan; Wong, Joe: SEXIE - a microcomputer program for the calculation of coordination shells and geometries (1991)