Dataset

JARVIS_DFT_3D_8_18_2021




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
JARVIS_DFT_3D_8_18_2021
ColabFit ID :
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.
Num. Configurations :
47,036
Num. Atoms :
465,994
Downloads :
91
Calculated Property Types :
cauchy_stress electronic_band_gap energy formation_energy
Elements :
Ac (0.08%) Ag (0.68%) Al (1.6%) Ar (0.0%) As (0.85%) Au (0.66%) B (1.52%) Ba (1.89%) Be (1.48%) Bi (0.68%) Br (0.94%) C (2.62%) Ca (1.0%) Cd (0.63%) Ce (0.42%) Cl (1.77%) Co (1.74%) Cr (0.89%) Cs (0.0%) Cu (1.34%) Dy (0.46%) Er (0.46%) Eu (0.07%) F (4.47%) Fe (1.73%) Ga (0.93%) Gd (0.0%) Ge (1.1%) H (3.71%) He (0.0%) Hf (0.47%) Hg (0.49%) Ho (0.44%) I (0.72%) In (0.78%) Ir (0.51%) K (0.97%) Kr (0.0%) La (0.39%) Li (3.05%) Lu (0.28%) Mg (1.87%) Mn (1.79%) Mo (0.73%) N (1.58%) Na (1.24%) Nb (0.68%) Nd (0.52%) Ne (0.0%) Ni (1.55%) Np (0.06%) O (21.6%) Os (0.29%) P (1.59%) Pa (0.06%) Pb (0.48%) Pd (0.89%) Pm (0.13%) Pr (0.46%) Pt (0.65%) Pu (0.08%) Rb (0.71%) Re (0.21%) Rh (0.74%) Ru (0.55%) S (3.13%) Sb (0.97%) Sc (0.51%) Se (1.82%) Si (1.84%) Sm (0.52%) Sn (1.06%) Sr (0.87%) Ta (0.46%) Tb (0.44%) Tc (0.21%) Te (1.09%) Th (0.19%) Ti (0.98%) Tl (0.58%) Tm (0.34%) U (0.37%) V (1.21%) W (0.47%) Xe (0.01%) Y (0.69%) Yb (0.41%) Zn (0.89%) Zr (0.64%)
Methods :
DFT-optB88-vdW DFT-TBmBJ
Software :
VASP
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.