Name: JARVIS-Polymer-Genome Extended ID: JARVIS-Polymer-Genome__Huan-Mannodi-Kanakkithodi-Kim-Sharma-Pilania-Ramprasad__DS_dbgckv1il6v7_0 Description: The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Polymer Genome dataset, as created for the linked publication (Huan, T., Mannodi-Kanakkithodi, A., Kim, C. et al.). Structures were curated from existing sources and the original authors' works, removing redundant, identical structures before calculations, and removing redundant datapoints after calculations were performed. Band gap energies were calculated using two different DFT functionals: rPW86 and HSE06; atomization energy was calculated using rPW86. JARVIS is a set of tools and collected datasets built to meet current materials design challenges. Authors: Tran Doan Huan Arun Mannodi-Kanakkithodi Chiho Kim Vinit Sharma Ghanshyam Pilania Rampi Ramprasad DOI: 10.60732/37f5fcea Calculated Property Types: atomization_energy electronic_band_gap Elements: Al (0.03%) C (37.95%) Ca (0.07%) Cd (0.32%) Cl (0.28%) F (0.57%) H (44.74%) Hf (0.06%) Mg (0.09%) N (1.74%) O (11.26%) Pb (0.08%) S (1.64%) Sn (0.69%) Ti (0.11%) Zn (0.3%) Zr (0.06%) Methods: DFT-rPW86 DFT-HSE06 Software: VASP Number of Configurations: 1,073 Number of Atoms: 34,441 Publication Link: https://doi.org/10.1038/sdata.2016.12 Data Source Link: https://ndownloader.figshare.com/files/26809907