Dataset
JARVIS_DFT_3D_8_18_2021
Download Dataset XYZ file
Name | JARVIS_DFT_3D_8_18_2021 |
---|---|
Extended ID | JARVIS_DFT_3D_8_18_2021__Choudhary-Garrity-Reid-DeCost-Biacchi-Walker-Trautt-Hattrick-Simpers-Kusne-Centrone-Davydov-Jiang-Pachter-Cheon-Reed-Agrawal-Qian-Sharma-Zhuang-Kalinin-Sumpter-Pilania-Acar-Mandal-Haule-Vanderbilt-Rabe-Tavazza__DS_soziqjohq6hm_0 |
Description | The JARVIS_DFT_3D_8_18_2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 3D materials. JARVIS is a set of tools and datasets built to meet current materials design challenges. |
Authors |
Kamal Choudhary Kevin F. Garrity Andrew C. E. Reid Brian DeCost Adam J. Biacchi Angela R. Hight Walker Zachary Trautt Jason Hattrick-Simpers A. Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang Ruth Pachter Gowoon Cheon Evan Reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V. Kalinin Bobby G. Sumpter Ghanshyam Pilania Pinar Acar Subhasish Mandal Kristjan Haule David Vanderbilt Karin Rabe Francesca Tavazza |
DOI |
10.60732/a9dd64f6
https://commons.datacite.org/doi.org/10.60732/a9dd64f6 https://doi.datacite.org/dois/10.60732%2Fa9dd64f6 https://doi.org/10.60732/a9dd64f6 Cite as: Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. "JARVIS DFT 3D 8 18 2021." ColabFit, 2023. https://doi.org/10.60732/a9dd64f6. For other citation formats, see the DataCite Fabrica page for this dataset. |
Property Types |
atomic_forces cauchy_stress electronic_band_gap energy formation_energy |
Elements |
Ac (0.08%) Ag (0.74%) Al (1.53%) Ar (0.0%) As (0.9%) Au (0.62%) B (1.48%) Ba (1.72%) Be (1.29%) Bi (0.75%) Br (1.07%) C (2.43%) Ca (1.06%) Cd (0.64%) Ce (0.36%) Cl (2.0%) Co (1.46%) Cr (0.77%) Cs (0.01%) Cu (1.23%) Dy (0.43%) Er (0.42%) Eu (0.06%) F (4.86%) Fe (1.46%) Ga (0.88%) Gd (0.0%) Ge (1.01%) H (3.96%) He (0.0%) Hf (0.43%) Hg (0.49%) Ho (0.41%) I (1.04%) In (0.75%) Ir (0.44%) K (1.2%) Kr (0.0%) La (0.33%) Li (2.82%) Lu (0.27%) Mg (1.73%) Mn (1.52%) Mo (0.73%) N (1.75%) Na (1.43%) Nb (0.63%) Nd (0.49%) Ne (0.0%) Ni (1.31%) Np (0.05%) O (22.31%) Os (0.25%) P (1.62%) Pa (0.05%) Pb (0.51%) Pd (0.77%) Pm (0.12%) Pr (0.44%) Pt (0.58%) Pu (0.06%) Rb (0.83%) Re (0.19%) Rh (0.63%) Ru (0.47%) S (3.7%) Sb (1.0%) Sc (0.49%) Se (2.06%) Si (1.78%) Sm (0.5%) Sn (1.02%) Sr (0.87%) Ta (0.45%) Tb (0.41%) Tc (0.18%) Te (1.27%) Th (0.17%) Ti (0.93%) Tl (0.59%) Tm (0.32%) U (0.33%) V (1.11%) W (0.46%) Xe (0.01%) Y (0.65%) Yb (0.38%) Zn (0.88%) Zr (0.58%) |
Number of Property Objects | 56,627 |
Number of Configurations | 55,631 |
Number of Atoms | 561,741 |
Links |
https://doi.org/10.6084/m9.figshare.6815699 https://doi.org/10.1038/s41524-020-00440-1 https://jarvis.nist.gov/ |
Configuration Sets by Name | (None) |
Configuration Sets by ID | (None) |
Property Objects | Too many to display |
ColabFit ID | DS_soziqjohq6hm_0 |
Files | colabfitspec.json |
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