colabfit/cathode_materials_for_rechargeable_Ca_batteries_CM2021

可充电钙电池阴极材料CM2021数据集，包含从无机晶体结构数据库（ICSD）中选取的多种化合物信息，旨在研究适用于钙金属阳极的可充电电池的阴极材料。数据集中包含了3d过渡金属氧硫化物、焦磷酸盐、硅酸盐、氮化物和磷酸盐等化合物的性能评估，这些化合物最多包含四种不同的化学元素。性能评估包括计算操作电压、与氧化还原反应相关的体积变化以及Ca2+离子的迁移性。

cathode materials for rechargeable Ca batteries CM2021 dataset, containing information on various compounds selected from the In-organic Crystal Structural Database (ICSD) for the purpose of studying cathode materials suitable for rechargeable batteries based on a Ca metal anode. The dataset includes performance evaluations of compounds such as 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates, which contain a maximum of four different chemical elements. Performance evaluations cover the calculation of operation voltages, volume changes associated with redox reactions, and the mobility of Ca2+ ions.