Dataset

JARVIS_DFT_2D_3_12_2021




Species content of dataset


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Name :
JARVIS_DFT_2D_3_12_2021
ColabFit ID :
Description :
The DFT-2D-3-12-2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 2D 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 :
10.60732/8a437fac https://commons.datacite.org/doi.org/10.60732/8a437fac https://doi.datacite.org/dois/10.60732%2F8a437fac https://doi.org/10.60732/8a437fac 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 2D 3 12 2021." ColabFit, 2023. https://doi.org/10.60732/8a437fac.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
887
Num. Atoms :
6,230
Downloads :
13
Calculated Property Types :
cauchy_stress electronic_band_gap energy formation_energy
Elements :
Ac (0.02%) Ag (0.74%) Al (0.95%) As (1.7%) Au (0.64%) B (1.14%) Ba (0.66%) Be (0.06%) Bi (1.73%) Br (4.94%) C (1.28%) Ca (0.55%) Cd (0.26%) Ce (0.21%) Cl (8.8%) Co (0.8%) Cr (0.64%) Cu (0.26%) Dy (0.18%) Er (0.24%) F (1.2%) Fe (0.71%) Ga (0.45%) Ge (0.51%) H (1.69%) Hf (0.59%) Hg (0.34%) Ho (0.1%) I (5.86%) In (0.37%) Ir (0.24%) K (0.61%) Kr (0.02%) La (0.06%) Li (0.5%) Lu (0.32%) Mg (0.59%) Mn (0.47%) Mo (0.5%) N (1.81%) Na (0.53%) Nb (1.62%) Nd (0.26%) Ni (0.34%) Np (0.06%) O (11.12%) Os (0.03%) P (3.19%) Pa (0.1%) Pb (0.67%) Pd (1.14%) Pr (0.26%) Pt (0.51%) Pu (0.13%) Rb (0.51%) Re (0.47%) Rh (0.22%) Ru (0.13%) S (8.67%) Sb (1.54%) Sc (0.43%) Se (7.42%) Si (2.05%) Sm (0.21%) Sn (0.64%) Sr (0.77%) Ta (0.91%) Tb (0.24%) Tc (0.13%) Te (7.66%) Th (0.26%) Ti (0.98%) Tl (0.74%) Tm (0.1%) U (0.48%) V (0.53%) W (0.4%) Y (0.53%) Yb (0.18%) Zn (0.24%) Zr (0.87%)
Methods :
DFT-optB88-vdW DFT-TBmBJ
Software :
VASP
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :

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