Materials Project / ICSD average volumes of structures by chemical environments

This dataset supports calculations in the atomate2 workflow orchestration library. The dataset contains average volumes/atom of structures in the Materials Project and ICSD, organized by chemical system (the elements present in a given structure).This data is used to generate amorphous structures with realistic volumes prior to equilibration with DFT, machine-learned forcefields, etc.本数据集可用于支持atomate2工作流编排库中的计算任务。本数据集包含材料项目数据库（Materials Project）与无机晶体结构数据库（ICSD）中各类结构的单原子平均体积，并按化学体系（即给定结构所含元素）进行分类组织。该数据集可用于在通过密度泛函理论（DFT）、机器学习力场等方法进行结构平衡弛豫前，生成具备合理体积的无定形结构。