DFT optimised structure used for the paper "Cation Insertion to Break the Activity/Stability Relationship for Highly Active Oxygen Evolution Reaction Catalyst"
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DFT optimised structures used to calculate the OER activities in "Cation Insertion to Break the Activity/Stability Relationship for Highly Active Oxygen Evolution Reaction Catalyst". The structures are bundled in two databases, LiIrO3.db which contains all structures for alpha-LiIrO<sub>3</sub> and KLiIrO3-disordered.db which contains all the structures for the disordered Li<sub>0.75</sub>K<sub>0.25</sub>(H<sub>2</sub>O)<sub>0.50</sub>IrO<sub>3 </sub>structure. The structures can be retrieved using the Atomic Simulation Environment (ASE, https://wiki.fysik.dtu.dk/ase/index.html). The keywords 'ads' and 'surface' can be used to search the structure, e.g. surface='Z-step' and ads='*OOH' will give the structure with OOH adsorbed on the Z-step surface (see paper for details on the different surfaces).
本数据集包含用于计算《阳离子插入打破高活性析氧反应催化剂的活性/稳定性关系》一文所述析氧反应（OER, Oxygen Evolution Reaction）活性的密度泛函理论（DFT, Density Functional Theory）优化结构。该数据集分为两个数据库：LiIrO3.db 包含α-LiIrO₃的全部结构，KLiIrO3-disordered.db 则包含无序结构Li₀.₇₅K₀.₂₅(H₂O)₀.₅₀IrO₃的全部结构。可通过原子模拟环境（ASE, Atomic Simulation Environment，https://wiki.fysik.dtu.dk/ase/index.html）检索上述结构。检索时可使用关键词'ads'与'surface'，例如设置surface='Z-step'且ads='*OOH'，即可得到OOH吸附于Z阶表面的结构（不同表面的详细说明参见原文）。
