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• W2807728743 startingPage "117" @default.
• W2807728743 abstract "Computationally led materials discovery requires efficient methods to generate either exact or approximate crystal structures that span the composition range of a chosen phase space. Here we present a new tool, the Flexible Unit Structure Engine (FUSE), for the generation of approximate 'probe structures' to predict regions of composition space where compounds can be experimentally realised. We then test FUSE by applying it to 42 compositions in the Y3+-Sr2+-Ti4+-O2- phase field. FUSE correctly identifies all of the target compounds in the regions of stability and identifies the exact crystal structure for 8 out of the 10 compositions." @default.
• W2807728743 created "2018-06-21" @default.
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• W2807728743 date "2018-01-01" @default.
• W2807728743 modified "2023-10-18" @default.
• W2807728743 title "The Flexible Unit Structure Engine (FUSE) for probe structure-based composition prediction" @default.
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• W2807728743 doi "https://doi.org/10.1039/c8fd00045j" @default.
• W2807728743 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30033457" @default.
• W2807728743 hasPublicationYear "2018" @default.
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