Programs in Physics & Physical Chemistry
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|Manuscript Title: SEXIE: a microcomputer program for the calculation of coordination shells and geometries.|
|Authors: B. Rupp, B. Smith, J. Wong|
|Program title: SEXIE|
|Catalogue identifier: ACBV_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 67(1992)543|
|Programming language: Fortran.|
|Computer: IBM AT/INTEL IAPX86.|
|Operating system: PC-DOS 3.2-4.1, DEC VAX/VMS.|
|RAM: 320K words|
|Word size: 16|
|Keywords: Solid state physics, Surface, X-ray absorption Spectroscopy, Exafs, Coordination shells, Coordination geometries, Bond distance, Bond angles.|
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.
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.
At present, the unit cell is limited to ten nonequivalent atoms. This parameter is easily changed at the cost of about 20 kB memory per additional atom.
3 minutes on IBM AT(8 MHz).
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