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TheAlloy-TheoreticAutomatedToolkit(ATAT):AUserGuide

TheAlloy-TheoreticAutomatedToolkit(ATAT):AUserGuide

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• A large library of pre-computed SQS and structure prototypes. • Extension of the two above tools that allow the construction of so-called reciprocal-space cluster expansion, which are useful to model the energetics of alloys exhibiting a large atomic size mismatch. • Tensorial cluster expansions (gce).

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