MakeX is used to make a .XTAL file for input to the XTAL program. The .XTAL file is a description of the structure of a model (crystalline or molecular) from which XTAL can calculate the correlation functions, and other structural parameters.

It is recommended to run MakeX from a command prompt window (not by double-clicking an icon) because the output can be followed better in this way.

MakeX is designed specifically to produce .XTAL files for crystalline models, using an input file from a crystal structure database.

The input to MakeX is either a .CIF file or a .XREF file. Both of these may be generated from the ICSD database by using the Chemical Database Service interface. A .CIF file is generated by using the web interface to ICSD, whilst a .XREF file is generated by using the command line interface to ICSD.

The contents of a .XTAL file are described in the original XTAL manual : XTAL manual RAL-03-063 report.pdf

MakeX can also use the crystallographic thermal parameters in a .CIF file to produce a .URMS file which contains the rms variation in bond length for each partial correlation function. This can be used by the RDF program to broaden the model correlation functions for the effect of atomic thermal motions.

A version list for MakeX is here.

Last Updated 27 Nov 2007 by Alex Hannon (