Topological and geometrical characterization of zeotypes with a free software code called zeotsites: The case study of germanium location in octadecasil
DOI: 10.1016/S0167-2991(04)80637-2
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摘要: Abstract The program ‘zeoTsites’ allows the full characterisation of topology and geometry three-dimensional nets based on covalent oxides where knot atoms are tetrahedral (or higher) coordination. coordination sequences vertex symbols calculated by program, and, connectivity solid, bond distances angles provided cell parameters atomic positions given. xtl (also called bgf) format Accelrys Inc. is required for input file. lists also different mean values which averaged according to two concepts: (i) labels (ii) crystallographic positions. distortions introduced Germanium in pure silica octadecasil studied conclusions over preferential locations extracted from results. free academics can be easily served upon request any authors.
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