XTAL Correlation Function Simulation Software

The XTAL programs provide a means of taking an atomic structure model and calculating the correlation functions, and also determining the structural properties of the model.

The original reference for the XTAL software is:
A.C. Hannon, XTAL: A program for calculating interatomic distances and coordination numbers for model structures
Rutherford Appleton Laboratory Report RAL-93-063, 1993.

The original reference for the XTAL software may be downloaded here: XTAL manual RAL-03-063 report.pdf

The Windows version of the XTAL software may be downloaded here: xtal.zip The files must be downloaded to the correct directory.

Here are descriptions of the Windows software:

Program Purpose Input Output
MAKEX Generate input file for XTAL from crystal structure file .XREF or .CIF file .XTAL file
.URMS file
XTAL Calculate partial correlation functions for model structure.
Search for interatomic distances. Calculate coordination numbers. Determine bond angles. Calculate polyhedral distortion.
.XTAL file .RDF file 
.ANA file 
.BAN file
.PAN file
RDF Broaden correlation functions of model .RDF file
.URMS file
Genie workspaces
COORDS2ATOMS Convert atomic coordinate datafile into ATOMS plot file or .CHEM3D file for CrystalMaker .COORDS or .CFG file or .ATO or .PDB  file .STR file or .CHEM3D file


Last Updated 14 Mar 2017 by Alex Hannon