Dataset

JARVIS_CFID_3D_8_18_2022




Species content of dataset


Name :
JARVIS_CFID_3D_8_18_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 JARVIS_CFID_3D_8_18_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 CFID 3D 8 18 2022." ColabFit, 2023. https://doi.org/10.60732/82106853.
ColabFit ID :
Date Added :
2023-09-13
License :
NIST-PD
Downloads :
44
Num. Configurations :
55,581
Num. Atoms :
561,509
Calculated Property Types :
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 (2.81%) 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%)
Methods :
DFT-optB88-vdW DFT-TBmBJ
Software :
VASP
Other Links :
Spec File :
Configuration Sets by Name :
Configuration Sets by ID :
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