Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] acbv_v2_0.gz(134 Kbytes)
Manuscript Title: SEXIE 3.0: An updated computer program for the calculation of coordination shells and geometries.
Authors: A.E. Tabor-Morris, B. Rupp
Program title: SEXIE 3.0
Catalogue identifier: ACBV_v2_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 82(1994)23
Programming language: Fortran.
Computer: VAX.
Operating system: DOS, VMS, UNIX, IRIX.
RAM: 320K words
Word size: 16
Keywords: Solid state physics, Surface, X-ray absorption, Spectroscopy, Exafs, Coordination shells, Coordination geometries, Bond distance, Bond angles, Cartesian atomic Coordinates.
Classification: 7.2.

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 and refinement.

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 identify shell geometries.

Restrictions:
Per default, the unit cell is limited to twenty nonequivalent atoms. This parameter is easily changed at the cost of about 10 kB memory per additional atom.

Running time:
Few seconds on Intel iAP80486DX processors.