------------------------------------------------------------------------------------------------------------------- Conversion of La2Ti2O7 to LaTiO2N via Ammonolysis: An ab-initio Investigation Chiara Ricca, Tristan Blandenier, Valérie Werner, Xing Wang, Simone Pokrant and Ulrich Aschauer ------------------------------------------------------------------------------------------------------------------- The data in the paper can be reproduced executing the jupyter notebook analysis.ipynb The jupyter notebook should explain the directory structure sufficiently and allow the reader to follow the post-processing. The notebook is written in python 3 and contains code to produce all figures (but densities of states) in the manuscript and SI. The reference state (nitrogen or ammonia) can be changed by setting the respective flag at the top of the file. ABBREVIATIONS: LTO stands for La2Ti2O7 LTON stands for LaTiO2N q stands for charge mu stands for chemical potential spc stands for singly positively charged snc stands for singly negatively charged dpc stands for doubly positively charged dnc stands for doubly negatively charged I stands for interlayer M stands for middle layer B bulk-like layer stoic stands for stoichiometric system FOLDERS CONTENT: ./LTO contains the data for the defect and surface chemistry of LTO ./LTON contains the data for the defect chemistry of LTON ./cplap contains the data for the phase diagram of LTO and LTON ./crossoverconcentration contains the data for the crossover defect concentration ./experiment contains the experimental UV-vis spectra ./H2 contains the DFT calculation of the H2 molecule ./La contains the DFT calculation of metallic La ./Ti contains the DFT calculation of metallic Ti ./La2O3 contains the DFT calculation of La2O3 ./TiO2 contains the DFT calculation of TiO2 (rutile phase) ./N2 contains the DFT calculation of the N2 molecule ./NH3 contains the DFT calculation of the NH3 molecule ./O2 contains the DFT calculation of the O2 molecule ./parsing_output contains all the scripts used in the jupyter notebook for the data post-processing