AlNiCu AIP 2020

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.

本数据集由两部分构成：源自 NOMAD百科全书中的单一物种数据集，包括铝（Al）、镍（Ni）和铜（Cu），以及包含铝、镍和铜的多物种数据集，该数据集来源于NOMAD存档。NOMAD百科全书中的数据已去除重复项。对于多物种数据，仅使用了每个NOMAD存档记录的最后配置步骤，因为最后的配置通常对应于完全松弛的配置。在此数据集中，保留了NOMAD唯一的参考访问标识符及其元信息的子集，包括所提供的配置是否来自收敛计算，以及密度泛函理论（DFT）的代码、版本和DFT泛函类型及其总势能。该数据集由39.1%的铝、30.7%的镍和30.2%的铜组成，包含27,987个原子环境，分布在3337个结构中。