File Information

Summary:

• This work was done during Summer 2021 as a part of the Leadership Alliance Summer Research-Early Identification Program. All of the research was conducted at the Stanford University Department of Chemistry
• Project is a continuation of https://pubs.rsc.org/en/content/articlelanding/2021/sc/d1sc01159f (DOI: 10.1039/d1sc01159f)
• Background information & project summary can be found on the "Final Presentation.pdf" file in this repo (https://github.com/tk-randhawa/Calculating-Optimal-Perovskite-Crystal-Structures/blob/main/Final%20Presentation.pdf)

Note: Each of the Python files should have some examples at the end of how to run the functions and what the output looks like

Calculations and Plotting - No Edge Cases.ipynb:

• This file does the mismatch calculations and plotting (only plots the optimal arrangement right now) for a given set of ions
• There is an example with all of the Ag-Bi-Br combinations and their minimized total mismatches. If you want to do the same thing with other sets of ions, you can generate a csv from GenerateAllPossibleIonSets.ipynb and use the code I have in the last two cells of this file and just change out the variable names

GenerateAllPossibleIonSets.ipynb:

• This will calculate all possible sets of 1+/2+/3+ or 2+/4+/vacancy ions
  • You can control if you want specific ions to be included in the sets (see comments and examples in code for this)
• Can specify if you want redox considerations or note (see comments and examples in code for this)
• Have the option to output the possible combinations/ion sets to a csv file (see comments and examples in code for this)
  • Then, you can open this csv in Calculations and Plotting - No Edge Cases.ipynb and run the code for each row in the csv file (see comments and examples in code for this)

experimental_bond_lengths.csv, updatedRedox.csv, and allCharges.csv:

• Contain constants that are used throughout the Python files
• If you update the csvs and re-run the code, the code will automatically update with the new data
• allCharges.csv is probably missing some ions because I only used the ones listed in the periodic table figure
• updatedRedox.csv seems to be missing a lot of the 4+ ions

AgBiCombinations.csv:

• Contains all the possible Ag-Bi-2+ combinations (without redox considerations)
• I included this file because it is used for one of the examples in Calculations and Plotting - No Edge Cases.ipynb

cr2+Combos.csv:

• A list of all possible combinations with Cr2+ (without redox considerations)