CIF2Cell: Generating geometries for electronic structure programs

Published: 01-05-2011| Version 1 | DOI: 10.17632/7nxjwwyjxd.1
Torbjörn Björkman


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code currently h... Title of program: CIF2Cell Catalogue Id: AEIM_v1_0 Nature of problem Generate the geometrical setup of a crystallographic cell for a variety of electronic structure programs from data contained in a CIF file. Versions of this program held in the CPC repository in Mendeley Data AEIM_v1_0; CIF2Cell; 10.1016/j.cpc.2011.01.013