• Contact: idbrown@mcmaster.ca
• Bond-valence data table file in CIF format
• I.D. Brown Homepage at: http://www.physics.mcmaster.ca/people/faculty/Brown_ID.html
• Software deposited at the CCP14 website
• [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

• Contact: drons@HAL9000.ac.rwth-aachen.de
• Molecular dynamics package based on the bond-valence method (also including other force fields)
• aixCCAD Website: http://www.aixccad.de/

• Contact: idbrown@mcmaster.ca
• Free standing Bond Valence Calculation Software
• I.D. Brown Homepage at: http://www.physics.mcmaster.ca/people/faculty/Brown_ID.html
• Software deposited at the CCP14 website
• [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

• Contact: a.s.wills@ucl.ac.uk
• HTTP SITE
• Bond Valence Software for Windows; can read common file formats.
• Original at Andrew Will's UCL webpage

• Contact: juan@bali.saclay.cea.fr, roisnel@llb.saclay.cea.fr, plotr@llb.saclay.cea.fr
• Fullprof Rietveld for UNIX, DOS and Windows. Winplotr graphical interface for Windows. Fullprof can perform refinement on single crystal and powder diffraction data. Combined X-ray and Neutron refinement (constant wavelength and Time of Flight), Handles incommensurate structures. Winplotr is also a general powder diffraction toolkit with pattern display, peak find and profiling, powder diffraction indexing.
• Winplotr website at http://www-llb.cea.fr/winplotr/winplotr.htm
• [CCP14 UK Web Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]
• CCP14 Based Fullprof Tutorial Pages

Fullprof 2000 download - CNRS, France (Fullprof 2k for Windows comes with a version of Winplotr, etc)

• Contact: juan@bali.saclay.cea.fr, roisnel@llb.saclay.cea.fr, plotr@llb.saclay.cea.fr
• FTP SITE
• Original at ftp://bali.saclay.cea.fr/pub/divers/fullprof.2k/
• [CCP14 UK Web Mirror] | [CCP14 UK FTP Mirror] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

• Contact: hewat@ill.fr
• WEB SITE
• Inorganic Crystal Structure Database (ICSD) Information, VRML Structures and Software
• Original at http://barns.ill.fr/dif/icsd/index.html
• [UK CCP14 Web Mirror | CCP14 Canadian Mirror]

Date: Mon, 13 Aug 2001 12:09:39 +0200
To: rietveld_l@ill.fr
Subject: Re: RIET: Bond Valence Software and tables

At 11:23 11/08/2001, Lachlan Cranswick wrote:
>A list of canned programs for doing bond-valence calculations follows.
>(Any additions/corrections appreciated):

ICSD-for-WWW http://barns.ill.fr/dif/icsd/ also calculates bond valence
sums when you ask for the structure to be drawn. See:
http://barns.ill.fr/dif/icsd/icsd_bonds.html#Bonds In fact the calculation
is trivial if you have a list of all the bond lengths and the table of
empirical parameters for the various ion-pairs.

Be a little careful in interpreting the bond valence sums, as David Brown
himself points out in: J.Solid State Chem. 82, 122. "Valence sum rule
calculations for YBa2Cu3O7." This paper may be a little too pessimistic :-)
but it is true that ions in general must occupy positions that may not be
the ideal size. Be particularly careful with calculations at higher
temperatures. Incidentally, these bond valence ideas were originally by
Pauling and Zachariasen.

Alan.

Dr Alan W. Hewat, Diffraction Group Leader.
Institut Laue-Langevin, BP 156X Grenoble FRANCE 38042
fax (33)4.76.20.76.48 tel (33) 4.76.20.72.13 (or .26)
<hewat@ill.fr>  http://www.ill.fr/dif/AlanHewat.htm