Cs3Cu2X5.zip (96.27 MB)

Exploring the Intrinsic Point Defects in Cesium Copper Halides

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posted on 07.01.2021, 14:51 by Zhenyun Lan, Jie Meng, Kaibo Zheng, Ivano Eligio Castelli
This dataset is the supporting data for the manuscript "Exploring the Intrinsic Point Defects in Cesium Copper Halides" http://dx.doi.org/10.1021/acs.jpcc.0c11216
The data set contains all the relaxed structures in CONTCAR files and can be visualized with VESTA. And the related calculated total energy and input set parameters could be seen in the OUTCAR files. The electronic structure files could be visualized by p4vasp.

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