perovskite-stability
Repository associated with https://arxiv.org/abs/1801.07700 used to predict the stability of perovskites given composition
Data files from manuscript
TableS1.csv
576 experimentally characterized ABX3 solids with classifications
TableS2.csv
comparison of tau predictions to calculated decomposition enthalpies
TableS3.csv
classification of Cs2BB'Cl6 and MA2BB'Br6 compounds
Data files needed for classification
electronegativities.csv
file of elemental electronegativities
Shannon_Effective_Ionic_Radii.csv
file for extracting Shannon radii
inorganic cations from v.web.umkc.edu/vanhornj/Radii.xls - adapted from https://doi.org/10.1107/S0567739476001551
Sn2+ from 10.1039/C5SC04845A
organic ions from 10.1039/C4SC02211D
TableS1.csv
needed for yielding tau probabilities (see above)
Scripts imported for classification
make_radii_dict.py
converts Shannon_Effective_Ionic_Radii.csv into dictionary to be imported
PredictPerovskites.py
contains classes for classifying single and double perovskites
PredictABX3(object) (input CC'X3; output A, B, X, nA, nB, nX, rA, rB, rX, t, tau, t_prediction, tau_prediction, tau_probability)
PredictAABBXX6(object) (input A1, A2, B1, B2, X1, X2; output nA, nB, nX, rA, rB, rX, t, tau, t_prediction, tau_prediction, tau_probability)
Tutorial scripts
classify_CCX3_demo.ipynb
standalone demo of CC'X3 -> classification by tau
classify_list_of_formulas.ipynb
add classification to pandas DataFrame using classes in PredictPerovskites.py
Script for re-creating manuscript data
regenerate_supporting_tables.ipynb
Data file generated in tutorial
classified_formulas.csv
file containing output from "classify_list_of_formulas.ipynb"