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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchangeThe Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development.more » « less
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Toher, Cormac; Curtarolo, Stefano (, Journal of Phase Equilibria and Diffusion)Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The different types of phases display very different properties, so predicting phase formation is important for understanding how materials will behave. Here, we review how first-principles data from the AFLOW repository and the aflow++ software can be used to predict phase formation in alloys, and describe some general trends that can be deduced from the data, particularly with respect to the importance of disorder and entropy in multicomponent systems.more » « less
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Toher, Cormac; Ridley, Mackenzie J.; Tomko, Kathleen Q.; Olson, David Hans; Curtarolo, Stefano; Hopkins, Patrick E.; Opila, Elizabeth J. (, Materialia)
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