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.

本数据集由两部分组成：其一为取自NOMAD百科全书（NOMAD Encyclopedia）的Al、Ni、Cu单组分数据集，其二为取自NOMAD档案库（NOMAD Archive）的包含Al、Ni、Cu的多组分数据集。其中NOMAD百科全书的数据已完成去重处理。针对多组分数据，仅保留每条NOMAD档案库记录的最后一步构型，这是由于最后一步构型通常对应完全弛豫后的构型。本数据集保留了NOMAD唯一参考访问ID，以及部分元信息：包括所提供构型是否来自收敛计算、密度泛函理论（Density Functional Theory, DFT）的代码、版本、DFT泛函类型，以及总势能。本数据集的元素占比为Al 39.1%、Ni 30.7%、Cu 30.2%，共包含3337个结构，总计27987个原子环境。