Dataset
JARVIS_CFID_OQMD
Download Dataset XYZ file
| Name | JARVIS_CFID_OQMD |
|---|---|
| Extended ID | JARVIS_CFID_OQMD_KirklinSaalMeredigThompsonDoakAykolRuhlWolverton__DS_u8strp7hm0cy_0 |
| Description | The JARVIS_CFID_OQMD 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. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. 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 |
10.60732/967596c1
https://commons.datacite.org/doi.org/10.60732/967596c1 https://doi.datacite.org/dois/10.60732%2F967596c1 https://doi.org/10.60732/967596c1 Cite as: Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. "JARVIS CFID OQMD." ColabFit, 2023. https://doi.org/10.60732/967596c1. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
Ce (1.05%) Mg (2.79%) W (0.91%) Cs (1.12%) Gd (1.0%) Li (1.78%) Ag (1.06%) Ga (1.17%) Si (1.47%) Ho (0.97%) Ru (1.0%) Sc (0.99%) Al (1.43%) Ir (0.98%) Hf (0.97%) Pd (1.08%) Yb (0.94%) Hg (1.0%) O (11.67%) Zr (1.4%) Ge (1.32%) Te (1.22%) Y (0.95%) La (1.09%) Mn (1.19%) Pm (0.87%) U (0.91%) Cl (0.65%) Au (1.0%) Np (0.87%) Ti (1.45%) Re (0.92%) Be (0.94%) H (1.18%) Pu (0.89%) Sn (1.21%) Tl (0.96%) Na (1.21%) Ni (1.44%) K (1.24%) Pb (1.07%) Sb (1.14%) As (1.26%) Cu (1.32%) Rb (1.08%) Sr (1.12%) Cd (1.05%) Nb (1.04%) Tm (0.89%) Ac (0.89%) In (1.1%) Er (0.99%) Fe (1.29%) Cr (1.03%) Lu (0.93%) B (1.49%) Os (0.92%) Pa (0.86%) Sm (0.98%) Pr (1.0%) Ba (1.22%) Tb (0.92%) Tc (0.83%) Nd (1.0%) Pt (1.02%) Mo (1.04%) C (0.52%) I (0.42%) N (0.59%) Eu (1.01%) Ca (1.13%) Ta (0.95%) Th (0.85%) V (1.01%) Zn (1.56%) Rh (1.02%) S (1.24%) Bi (1.06%) Co (1.3%) P (0.58%) F (0.96%) Dy (0.99%) Se (0.74%) Br (0.3%) Xe (0.0%) Ne (0.0%) He (0.0%) Kr (0.0%) Ar (0.0%) |
| Number of Data Objects | 459,991 |
| Number of Configurations | 459,991 |
| Number of Atoms | 2,366,255 |
| Links |
https://ndownloader.figshare.com/files/24981170 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_u8strp7hm0cy_0 |
| Files | colabfitspec.json |
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