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

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)

摘要
本报告介绍我们新版本的 FORTRAN 程序 SEXIE（ACBV）。新增特性包括与相关程序（如 J.J. Rehr 等人开发的 FEFF）进行 EXAFS 计算的接口，以及与结构可视化程序（如 E. Keller 开发的 SCHAKAL）的兼容性。代码已进行优化，并纠正了分数坐标到笛卡尔坐标的基础转换矩阵，以确保与 IUCr（国际晶体学联合会）标准的一致性。我们探讨了如何确定正确的空间群设置和原子位置的方法。

程序名称：SEXIE 3.0
目录编号：ACBV_v2_0 [ACTT]

问题性质
计算晶体结构中中心原子周围的配位壳和几何形状，并以适合 EXAFS 数据解释和精修的形式呈现。

CPC 存储库中 Mendeley 数据持有的本程序版本
ACBV_v1_0; SEXIE; 10.1016/0010-4655(92)90059-8
ACBV_v2_0; SEXIE 3.0; 10.1016/0010-4655(94)90128-7

本程序已从贝尔法斯特女王大学（1969-2019年）所持有的 CPC 程序库中导入。