Research data supporting "General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides"
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https://www.repository.cam.ac.uk/handle/1810/335873
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资源简介：
This dataset accompanies the paper: "General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides" published in the Journal of Chemical Physics (doi: 10.1063/5.0087031). In the folder '02-Simulation_Data', it contains the input and output files for all of the calculations shown in the main text and supplementary material of the paper. Additionally, The Jupyter notebook 'analyse_data.ipynb' is provided to analyse the data to reproduce the plotted graphs in the main text and supplementary material.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2022-04-06
