Data-driven discovery of photoactive quaternary oxides: dataset

<p>Dataset required for the analysis at&nbsp;<a href="https://github.com/WMD-group/Solar_oxides_data">this repository</a>. The link to the original publication pertaining to this dataset is available in the repository.&nbsp;The dataset consists of:</p> <ul> <li>Quaternary oxide compositions generated by SMACT and featurized using the Matminer package (All_oxide_comps_dataframe_featurized.csv)</li> <li>Quaternary oxide compositions predicted to have a bandgap within the target window of 1.75 +/- 0.02 eV by a gradient boosting regression model, as used in the original publication. (Useful_BGs_published.csv)</li> <li>Crystal structures upon which first-principles (DFT) calculations were carried out in the original publication (structures_published.json)</li> <li>VASP files for compounds upon which first-principles (hybrid DFT) calculations were carried out in the original publication</li> </ul>