3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes

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dc.contributor.authorSale, Men_AU
dc.contributor.authorAvdeev, Men_AU
dc.date.accessioned2014-03-25T00:03:09Zen_AU
dc.date.available2014-03-25T00:03:09Zen_AU
dc.date.issued2012-10-01en_AU
dc.date.statistics2014-03-25en_AU
dc.description.abstractA computer program, 3DBVSMAPPER, was developed to generate bond-valence sum maps and bond-valence energy landscapes with minimal user intervention. The program is designed to calculate the spatial distributions of bond-valence values on three-dimensional grids, and to identify infinitely connected isosurfaces in these spatial distributions for a given bond-valence mismatch or energy threshold and extract their volume and surface area characteristics. It is implemented in the Perl scripting language embedded in Accelrys Materials Studio and has the capacity to process automatically an unlimited number of materials using crystallographic information files as input. © International Union of Crystallographyen_AU
dc.identifier.citationSale, M., & Avdeev, M. (2012). 3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes. Journal of Applied Crystallography, 45(5), 1054-1056. doi:10.1107/S0021889812032906en_AU
dc.identifier.govdoc4575en_AU
dc.identifier.issn0021-8898en_AU
dc.identifier.issue5en_AU
dc.identifier.journaltitleJournal of Applied Crystallographyen_AU
dc.identifier.pagination1054-1056en_AU
dc.identifier.urihttp://dx.doi.org/10.1107/S0021889812032906en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5297en_AU
dc.identifier.volume45en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectValenceen_AU
dc.subjectAutomationen_AU
dc.subjectIonsen_AU
dc.subjectIonic conductivityen_AU
dc.subjectTopologyen_AU
dc.subjectDiffractionen_AU
dc.title3DBVSMAPPER: a program for automatically generating bond-valence sum landscapesen_AU
dc.typeJournal Articleen_AU
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