Dataset

JARVIS-Polymer-Genome


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Name :
JARVIS-Polymer-Genome
Extended ID :
JARVIS-Polymer-Genome__Huan-Mannodi-Kanakkithodi-Kim-Sharma-Pilania-Ramprasad__DS_dbgckv1il6v7_0
ColabFit ID :
DS_dbgckv1il6v7_0
Files :
colabfitspec.json
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 https://commons.datacite.org/doi.org/10.60732/37f5fcea https://doi.datacite.org/dois/10.60732%2F37f5fcea https://doi.org/10.60732/37f5fcea Cite as: Huan, T. D., Mannodi-Kanakkithodi, A., Kim, C., Sharma, V., Pilania, G., and Ramprasad, R. "JARVIS-Polymer-Genome." ColabFit, 2023. https://doi.org/10.60732/37f5fcea.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,073
Num. Atoms :
34,441
Downloads :
37
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
Publication Link :
https://doi.org/10.1038/sdata.2016.12
Data Source Link :
https://ndownloader.figshare.com/files/26809907
Configuration Sets by Name :
Configuration Sets by ID :
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