Dataset
JARVIS_OQMD_no_CFID
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| Name | JARVIS_OQMD_no_CFID |
|---|---|
| Extended ID | JARVIS_OQMD_no_CFID_KirklinSaalMeredigThompsonDoakAykolRuhlWolverton__DS_untxw8nljf92_0 |
| Description | The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. JARVIS is a set of tools and collected datasets built to meet current materials design challenges. |
| Authors |
Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton |
| DOI |
10.60732/82cb32aa
https://commons.datacite.org/doi.org/10.60732/82cb32aa https://doi.datacite.org/dois/10.60732%2F82cb32aa https://doi.org/10.60732/82cb32aa Cite as: Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. "JARVIS OQMD no CFID." ColabFit, 2023. https://doi.org/10.60732/82cb32aa. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
Cr (1.28%) Pd (1.23%) Sc (1.19%) Sn (1.31%) Al (1.47%) Nb (0.93%) Zn (1.81%) Cu (1.87%) Os (0.82%) Tm (0.62%) F (1.48%) In (1.13%) Bi (1.11%) Li (1.89%) Ni (1.66%) La (0.73%) Sr (1.0%) Th (0.47%) Co (1.59%) Ge (1.4%) Zr (1.2%) Au (1.13%) N (1.7%) Pt (1.05%) Ti (1.43%) Be (1.11%) Sb (1.15%) Cd (1.06%) Rh (1.13%) Hf (0.94%) Ir (1.01%) Eu (0.63%) Hg (0.97%) Np (0.41%) Ca (1.0%) K (1.01%) H (1.3%) S (1.96%) C (0.55%) O (12.63%) Tb (0.6%) Y (1.02%) Pr (0.64%) Si (1.54%) Ta (0.87%) Ag (1.14%) W (0.85%) Ho (0.63%) Ru (0.98%) As (1.7%) U (0.5%) Fe (1.62%) Ga (1.24%) Na (1.12%) Cs (0.78%) Tc (0.8%) Yb (0.63%) Pm (0.49%) Nd (0.61%) Pa (0.46%) Mn (1.51%) B (1.94%) Rb (0.88%) Sm (0.63%) Pb (1.06%) Mg (2.12%) Gd (0.7%) Tl (1.02%) Cl (0.9%) Ba (1.11%) Lu (0.79%) V (1.14%) Pu (0.44%) P (1.17%) Br (0.48%) Mo (0.94%) Ce (0.66%) Te (1.55%) Dy (0.61%) Se (1.38%) Re (0.79%) Er (0.64%) Ac (0.5%) I (0.45%) Xe (0.01%) Kr (0.0%) Ne (0.0%) Ar (0.0%) He (0.0%) |
| Number of Data Objects | 811,782 |
| Number of Configurations | 811,782 |
| Number of Atoms | 5,017,701 |
| Links |
https://ndownloader.figshare.com/files/26790182 https://doi.org/10.1038/npjcompumats.2015.10 https://jarvis.nist.gov/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_untxw8nljf92_0 |
| Files | colabfitspec.json |
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