Dataset

AlNiCu_AIP_2020



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Name AlNiCu_AIP_2020
Extended ID AlNiCu_AIP_2020_OnatOrtnerKermode__DS_vmnudsz7kx0a_0
Description This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include Al, Ni and Cu from NOMAD Archive. Duplicates have been removed from NOMAD Encyclopedia data. For the multi-species data, only the last configuration steps for each NOMAD Archive record were used because the last configuration typically cooresponds with a fully relaxed configuration. In this dataset, the NOMAD unique reference access IDs are retained along with a subset of their meta information that includes whether the supplied configuration is from a converged calculation as well as the Density Functional Theory (DFT) code, version, and type of DFT functionals with the total potential energies. This dataset consists of 39.1% Al, 30.7% Ni, and 30.2% Cu and has 27,987 atomic environments in 3337 structures.
Authors Berk Onat
Christoph Ortner
James R. Kermode
Elements Ni (38.82%)
Al (26.02%)
Cu (35.16%)
Number of Data Objects 1,017
Number of Configurations 1,017
Number of Atoms 4,650
Links https://doi.org/10.1063/5.0016005
https://github.com/DescriptorZoo/sensitivity-dimensionality-results
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_vmnudsz7kx0a_0
Files colabfitspec.json

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