Source data for "Electronic Descriptors for Designing High-Entropy Alloy electrocatalysts by Leveraging Local Chemical Environments"
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Source data for "Electronic Descriptors for Designing High-Entropy Alloy electrocatalysts by Leveraging Local Chemical Environments".The DFT structural optimization source data includes a total of 8170 adsorption structures of O/OH on the top, bridge, hcp, and fcc sites of AgIrPdPtRu surface, which are prepared in two forms of files, .zip for windows，tar.gz for linux， And we provided the processed JSON dataset for O/OH adsorption energy and DOS calculated result.
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2025-01-09
