Development of the three-dimensional visualization system for crystal, volumetric and morphology data and its application to mineralogical sciences

Abstract

Threedimensional visualization system VESTA and maximumentropy method (MEM) analyses program Dysnomia have been developed for mineralogical and crystallographic studies. VESTA seamlessly visualizes multiple numbers of crystal, volumetric and morphology data in a same graphic window. It can calculate and output a variety of crystallographic information. Dysnomia is much faster than its predecessor PRIMA, and has several new features including a brandnew LBFGS algorithm and a new type of constraints. Dysnomia is virtually integrated with a pattern ˆtting system RIETANFP for the MEMbased pattern ˆtting. These programs have been widely used in thousands of researches not limited to mineralogy but also in a variety of areas including chemistry, materials science, bioscience, electronic state calculations and so on.