colabfit/oxygen-vacancy_defects_in_Cu2O_111_

该数据集研究了在氧化亚铜膜中缺陷（如铜和氧空位）的影响。结构包括在重构的Cu2O(111)表面附近形成的氧空位，其中最外层的未饱和铜原子被移除，从而形成具有铜空位的非化学计量表面层。通过建模一个由8个原子层和736个原子组成的厚对称板，研究了表面和块体性质。配置集包括块体、板、空位和氧气。该数据集版本为v1，附加细节存储在数据集列中，以"dataset_"为前缀。

This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1. Additional details are stored in dataset columns prepended with "dataset_".