3DBVSMAPPER

Entered: Fri May 17 2013

Operating systems: MS Windows

Type:

Languages: Perl

Distribution: Currently requires Materials Studio from Accelrys

Application fields: Crystal chemistry; Inorganic chemistry

Bibliography: Sale, M. & Avdeev, M. (2012). J. Appl. Cryst. 45, 1054-1056.

Description: 3DBVSMAPPER is a program that calculates bond-valence sums and bond-valence energies for crystal structures. It calculates both bond valence/energy at atomic positions and also at a 3-D grid of points to map ion conduction pathways and likely atomic positions. The program also calculates total energies and the global instability index.

References: http://www.ansto.gov.au/cs/groups/corporate/documents/documen t/mdaw/mdm3/~edisp/acs076457.zip