Dataset
JARVIS_DFT_2D_3_12_2021
Download Dataset XYZ files Download Dataset Parquet files
| 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 |
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.