Name: JARVIS_AGRA_O Extended ID: JARVIS_AGRA_O__Batchelor-Pedersen-Winther-Castelli-Jacobsen-Rossmeisl__DS_ikx8oaixaoz0_0 Description: The JARVIS_AGRA_O dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges. Authors: Thomas A.A. Batchelor Jack K. Pedersen Simon H. Winther Ivano E. Castelli Karsten W. Jacobsen Jan Rossmeisl DOI: 10.60732/a3177807 Calculated Property Types: adsorption_energy cauchy_stress energy Elements: Ir (18.95%) O (5.88%) Pd (18.66%) Pt (18.54%) Rh (19.36%) Ru (18.6%) Methods: DFT-rPBE Software: GPAW Number of Configurations: 1,000 Number of Atoms: 17,000 Publication Link: https://doi.org/10.1016/j.joule.2018.12.015 Data Source Link: https://figshare.com/ndownloader/files/41923284 Other Links: https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487