colabfit/reduced-perovskite_and_oxidized-marokite_oxides
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资源简介：
该数据集包含了从Ca2Fe2O5-brownmillerite和Ca2Mn2O5结构中氧缺乏的钙钛矿以及隧道CaMn4O8（CaMn2O4-marokite的钙空位衍生物）的DFT计算结果。该数据集用于研究在三元过渡金属氧化物中引入氧或钙空位对材料性质的影响，旨在评估作为新型钙离子电池材料的潜力。数据集还包括了一些以dataset_为前缀的列中存储的额外细节。
The dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies. The dataset was produced to investigate the effects of oxygen introduction or Ca vacancy introduction in ternary transition metal oxides, as a means to assess the potential of new Ca-ion battery materials. Additional details are stored in the columns of the dataset prepended with dataset_.
提供机构：
colabfit
