Dataset
JARVIS_DFT_3D_12_12_2022
Download Dataset XYZ file
| Name | JARVIS_DFT_3D_12_12_2022 |
|---|---|
| Extended ID | JARVIS_DFT_3D_12_12_2022_ChoudharyGarrityReidDeCostBiacchiWalkerTrauttHattrick-SimpersKusneCentroneDavydovJiangPachterCheonReedAgrawalQianSharmaZhuangKalininSumpterPilaniaAcarMandalHauleVanderbiltRabeTavazza__DS_t02h9eraswtv_0 |
| 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. |
| 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/e9e65ccd
https://commons.datacite.org/doi.org/10.60732/e9e65ccd https://doi.datacite.org/dois/10.60732%2Fe9e65ccd https://doi.org/10.60732/e9e65ccd 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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
As (0.85%) Cl (1.76%) Li (3.15%) Mn (1.87%) O (22.49%) P (1.54%) Sc (0.46%) Se (1.96%) Zn (0.88%) Ba (1.53%) Fe (1.68%) Sr (0.86%) Co (1.74%) Ga (0.96%) Pr (0.48%) Bi (0.76%) Cs (0.01%) K (1.05%) Br (1.02%) Hg (0.43%) Sb (1.02%) Au (0.59%) Cu (1.26%) F (4.58%) Rb (0.77%) B (1.49%) H (3.22%) Er (0.49%) Mo (0.74%) Ir (0.49%) U (0.35%) Ag (0.69%) Ho (0.51%) Tl (0.56%) V (1.22%) W (0.43%) Ca (1.04%) Hf (0.43%) Na (1.3%) Pb (0.53%) S (3.88%) Zr (0.6%) Ge (1.15%) Ti (0.88%) Si (1.72%) Rh (0.67%) Sn (1.04%) Ni (1.44%) Lu (0.25%) Pd (0.84%) Pt (0.65%) Y (0.67%) I (0.96%) Al (1.6%) Te (1.22%) Tm (0.3%) Cd (0.58%) Ce (0.42%) C (2.02%) Nb (0.66%) Sm (0.48%) Tb (0.49%) N (1.77%) Ru (0.47%) Mg (1.58%) Yb (0.43%) Dy (0.5%) Cr (0.82%) In (0.74%) Eu (0.05%) Be (1.03%) Ta (0.47%) Ac (0.1%) Os (0.26%) Nd (0.5%) Th (0.18%) Tc (0.17%) La (0.58%) Re (0.18%) Np (0.04%) Ar (0.04%) Ne (0.01%) Pm (0.13%) Pa (0.08%) Pu (0.11%) Kr (0.02%) Xe (0.03%) He (0.01%) Gd (0.01%) |
| Number of Data Objects | 75,909 |
| Number of Configurations | 75,909 |
| Number of Atoms | 785,250 |
| Links |
https://doi.org/10.6084/m9.figshare.6815699 https://doi.org/10.1038/s41524-020-00440-1 https://jarvis.nist.gov/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_t02h9eraswtv_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.