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[求助] 求层状MnO2的原始晶胞

亲，我最近想用DFT计算层状MnO2晶胞中去掉一个O原子，然后再丢失一个氧原子，
比较丢失的两个氧原子的离去能大小，
不知哪位能提供帮助呢？谢谢
有人说剑桥大学晶体数据库可以导出层状MnO2的原始晶胞，不知能否帮下忙的，谢谢

文献这样报道的：
Here,Edef1is the system energy with loss of one oxygen atom(O1),Ebulk is the energy of a slab without loss of oxygen atom, Edef2 is the system energy with loss of two oxygen atoms, and EO2is the energy of an O2 molecule in gas phase. The removal energy of thefirst lattice oxygen atom in the OL-1 super cell (EVO1) is 3.51 eV. Interestingly, the removal energy of the second lattice oxygen atom adjacent to the oxygen vacancy
(EVO2= 3.37 eV) is lower thanEVO1. This result suggests that the presence of oxygen vacancy makes the lattice oxygen adjacent to the oxygen vacancy more active.

计算方程

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