Dataset

JARVIS_DFT_2D_3_12_2021


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Name JARVIS_DFT_2D_3_12_2021
Extended ID JARVIS_DFT_2D_3_12_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_4ml1yrigmar0_0
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.
Calculated Property Types atomic_forces
cauchy_stress
electronic_band_gap
energy
formation_energy
Elements Ac (0.01%)
Ag (0.87%)
Al (0.95%)
As (1.53%)
Au (0.61%)
B (0.99%)
Ba (0.61%)
Be (0.05%)
Bi (2.16%)
Br (6.21%)
C (1.1%)
Ca (0.54%)
Cd (0.3%)
Ce (0.18%)
Cl (8.15%)
Co (0.7%)
Cr (0.65%)
Cu (0.25%)
Dy (0.14%)
Er (0.19%)
F (1.2%)
Fe (0.57%)
Ga (0.51%)
Ge (0.57%)
H (1.75%)
Hf (0.49%)
Hg (0.37%)
Ho (0.15%)
I (6.36%)
In (0.51%)
Ir (0.19%)
K (0.56%)
Kr (0.01%)
La (0.09%)
Li (0.62%)
Lu (0.28%)
Mg (0.52%)
Mn (0.39%)
Mo (0.39%)
N (1.68%)
Na (0.42%)
Nb (1.63%)
Nd (0.25%)
Ni (0.3%)
Np (0.06%)
O (12.82%)
Os (0.08%)
P (3.1%)
Pa (0.08%)
Pb (0.73%)
Pd (0.99%)
Pr (0.46%)
Pt (0.42%)
Pu (0.1%)
Rb (0.44%)
Re (0.37%)
Rh (0.18%)
Ru (0.1%)
S (8.38%)
Sb (1.39%)
Sc (0.42%)
Se (6.85%)
Si (1.83%)
Sm (0.22%)
Sn (0.63%)
Sr (0.71%)
Ta (0.76%)
Tb (0.27%)
Tc (0.1%)
Te (7.38%)
Th (0.3%)
Ti (0.82%)
Tl (0.62%)
Tm (0.15%)
U (0.46%)
V (0.47%)
W (0.39%)
Y (0.71%)
Yb (0.15%)
Zn (0.24%)
Zr (0.84%)
Number of Configurations 1,074
Number of Atoms 7,903
Links https://ndownloader.figshare.com/files/26808917
https://doi.org/10.1038/s41524-020-00440-1
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_4ml1yrigmar0_0
Files colabfitspec.json

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