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README.txt (2.28 kB)
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iiw_structures.db (1.4 MB)
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Autonomous Discovery of Materials for Intercalation Electrodes
Version 2 2021-03-26, 11:59
Version 1 2020-02-04, 14:14
dataset
posted on 2021-03-26, 11:59 authored by Felix Tim Bölle, Ivano Eligio CastelliIvano Eligio Castelli, Juan Maria García LastraJuan Maria García Lastra, Tejs VeggeTejs Vegge, Nicolai Rask Mathiesen, Alexander Juul NielsenThis 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.
