SEXIE — a microcomputer program for the calculation of coordination shells and geometrics

Abstract
We present an easy to use FORTRAN microcomputer program designed to specifically satisfy the needs of the X-ray absorption spectroscopist by providing the shell-by-shell atomic arrangement around a central atom in a form suitable for EXAFS data interpretation. It is easily portable and can be used on PC and Digital Equipment VAX.

Title of program: SEXIE
Catalogue Id: ACBV_v1_0

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.

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：本文介绍一款易用的FORTRAN微型计算机程序，专为X射线吸收光谱学家量身打造，可逐层输出中心原子周围各壳层的原子排布，以适配EXAFS (Extended X-ray Absorption Fine Structure) 数据解析的需求。该程序可移植性优异，可在个人计算机（PC）及Digital Equipment VAX设备上运行。

程序名称：SEXIE
目录编号：ACBV_v1_0

问题描述：针对晶体结构中中心原子周围的配位壳层及其几何结构进行计算，并以适配EXAFS数据解析的形式呈现结果。

Mendeley数据集中CPC程序库收录的该程序版本：
ACBV_v1_0; SEXIE; 10.1016/0010-4655(92)90059-8
ACBV_v2_0; SEXIE 3.0; 10.1016/0010-4655(94)90128-7

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）。