Dataset

JARVIS_DFT_3D_12_12_2022




Species content of dataset


Name :
JARVIS_DFT_3D_12_12_2022
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
Description :
The DFT_3D_12_12_2022 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.
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 12 12 2022." ColabFit, 2023. https://doi.org/10.60732/e9e65ccd.
ColabFit ID :
Date Added :
2023-08-14
License :
NIST-PD
Downloads :
53
Num. Configurations :
66,617
Num. Atoms :
683,506
Calculated Property Types :
electronic_band_gap energy formation_energy
Elements :
Ac (0.11%) Ag (0.64%) Al (1.65%) Ar (0.04%) As (0.81%) Au (0.62%) B (1.52%) Ba (1.62%) Be (1.12%) Bi (0.71%) Br (0.93%) C (2.09%) Ca (0.99%) Cd (0.56%) Ce (0.47%) Cl (1.59%) Co (1.99%) Cr (0.92%) Cs (0.01%) Cu (1.34%) Dy (0.53%) Er (0.52%) Eu (0.06%) F (4.25%) Fe (1.9%) Ga (1.0%) Gd (0.01%) Ge (1.23%) H (2.92%) He (0.01%) Hf (0.46%) Hg (0.42%) Ho (0.54%) I (0.73%) In (0.76%) Ir (0.55%) K (0.88%) Kr (0.02%) La (0.66%) Li (3.36%) Lu (0.25%) Mg (1.64%) Mn (2.11%) Mo (0.75%) N (1.64%) Na (1.14%) Nb (0.7%) Nd (0.52%) Ne (0.01%) Ni (1.64%) Np (0.04%) O (22.06%) Os (0.28%) P (1.51%) Pa (0.09%) Pb (0.51%) Pd (0.93%) Pm (0.15%) Pr (0.5%) Pt (0.71%) Pu (0.13%) Rb (0.67%) Re (0.2%) Rh (0.76%) Ru (0.52%) S (3.48%) Sb (1.0%) Sc (0.48%) Se (1.77%) Si (1.76%) Sm (0.5%) Sn (1.07%) Sr (0.86%) Ta (0.48%) Tb (0.52%) Tc (0.19%) Te (1.08%) Th (0.19%) Ti (0.91%) Tl (0.55%) Tm (0.31%) U (0.38%) V (1.32%) W (0.43%) Xe (0.03%) Y (0.7%) Yb (0.46%) Zn (0.89%) Zr (0.64%)
Methods :
DFT-optB88-vdW DFT-TBmBJ
Software :
VASP
Other Links :
Spec File :
Configuration Sets by Name :
Configuration Sets by ID :
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