colabfit/electrode_materials_for_ca-based_rechargeable_batteries

该数据集是针对钙基可充电电池的电极材料分析而创建的，包含辉石、石榴石和碳酸盐的DFT结构。数据集旨在寻找具有高比能量特性的钙基正极材料。数据集中还包括了一些以dataset_为前缀的列，其中存储了额外的详细信息。数据集包含了4726种独特的分子配置和550074个原子，涉及的元素有钙(Ca)、锰(Mn)、氧(O)、硅(Si)、碳(C)和铬(Cr)。数据集的属性包括能量、原子力和Cauchy应力。

This dataset is created for the analysis of electrode materials for Ca-based rechargeable batteries, including DFT structures of pyroxenes, garnet, and carbonates. The dataset aims to identify Ca-based cathode materials with high specific energy. It also includes additional details in columns prefixed with dataset_. The dataset contains 4726 unique molecular configurations and 550074 atoms, involving elements such as Calcium (Ca), Manganese (Mn), Oxygen (O), Silicon (Si), Carbon (C), and Chromium (Cr). The properties included are energy, atomic forces, and Cauchy stress.