Autonomous Discovery of Materials for Intercalation Electrodes
datasetposted on 04.02.2020 by Felix Tim Bölle, Ivano Eligio Castelli, Juan Maria García Lastra, Tejs Vegge, Nicolai Rask Mathiesen, Alexander Juul Nielsen
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
This dataset is part of the supporting data for the manuscript "Autonomous discovery of materials for intercalation electrodes".
The database contains all the structures and Nudged Elastic Band (NEB) paths from the part: "Practical Application: Cathode Materials for Mg-ion Batteries". The convetion of the structures follow Figure 2 in the corresponding paper. All initial and final structures (after and before optimization) are given.
For further information on how to effectively visualize and read the data, please have a look at the attached README.txt file.