SEXIE 3.0 — an updated computer program for the calculation of coordination shells and geometries

Published: 1 January 1994| Version 1 | DOI: 10.17632/mngvcycwsn.1
Anne E. Tabor-Morris, Bernhard Rupp


Abstract We report a new version of our FORTRAN program SEXIE (ACBV). New features permit interfacing to related programs for EXAFS calculations (FEFF by J.J. Rehr et al.) and structure visualization (SCHAKAL by E. Keller). The code has been refined and the basis transformation matrix from fractional to cartesian coordinates has been corrected and made compatible with IUCr (International Union for Crystallography) standards. We discuss how to determine the correct space group setting and atom position... Title of program: SEXIE 3.0 Catalogue Id: ACBV_v2_0 [ACTT] 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. Versions of this program held in the CPC repository in Mendeley Data ACBV_v1_0; SEXIE; 10.1016/0010-4655(92)90059-8 ACBV_v2_0; SEXIE 3.0; 10.1016/0010-4655(94)90128-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics