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- W3213273530 abstract "In the present study, we introduce a new tool for calculating the properties of different crystallographic structures, either pure or with defects. The proposed software’s three different modes regarding the inputs it accepts, i.e., automatic, semi-automatic and manual, are explained. Vacancies, anti-sites, interstitials and dopants can be processed, in any number of combinations. In addition, research studies where the tool has been already applied are provided. Finally, we describe the advantages of the proposed tool regarding mass calculations, time management and human error, and we showcase, through the means of performance analysis, its weak and strong points using two case studies." @default.
- W3213273530 created "2021-11-22" @default.
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- W3213273530 date "2022-02-01" @default.
- W3213273530 modified "2023-10-16" @default.
- W3213273530 title "DIMS: A tool for setting up defects and impurities CASTEP calculations" @default.
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- W3213273530 doi "https://doi.org/10.1016/j.commatsci.2021.110976" @default.
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