Dataset
JARVIS_CFID_3D_8_18_2022
Download Dataset XYZ file
| Name | JARVIS_CFID_3D_8_18_2022 |
|---|---|
| Extended ID | JARVIS_CFID_3D_8_18_2022_ChoudharyGarrityReidDeCostBiacchiWalkerTrauttHattrick-SimpersKusneCentroneDavydovJiangPachterCheonReedAgrawalQianSharmaZhuangKalininSumpterPilaniaAcarMandalHauleVanderbiltRabeTavazza__DS_np1noc8iip47_0 |
| 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. |
| 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 |
10.60732/82106853
https://commons.datacite.org/doi.org/10.60732/82106853 https://doi.datacite.org/dois/10.60732%2F82106853 https://doi.org/10.60732/82106853 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. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
Cd (0.64%) F (4.86%) Al (1.53%) N (1.75%) Zr (0.58%) Mn (1.52%) O (22.31%) P (1.62%) V (1.11%) Bi (0.75%) Ca (1.06%) Si (1.78%) Fe (1.46%) Li (2.82%) Ba (1.72%) Hf (0.43%) S (3.7%) B (1.48%) Be (1.29%) Sc (0.49%) Sr (0.87%) Ni (1.31%) Ac (0.08%) Ag (0.74%) In (0.75%) Te (1.27%) Pb (0.51%) Pd (0.77%) K (1.2%) Na (1.43%) Sb (1.0%) Pt (0.58%) H (3.96%) Ho (0.41%) Rh (0.63%) Ga (0.88%) Sm (0.5%) Tl (0.59%) Y (0.65%) Nd (0.49%) C (2.43%) Cu (1.23%) Ge (1.01%) Np (0.05%) Lu (0.27%) Mg (1.73%) Br (1.07%) Se (2.06%) Cr (0.77%) Zn (0.88%) Ti (0.93%) W (0.46%) Co (1.46%) Sn (1.02%) Tm (0.32%) Cl (2.0%) As (0.9%) Rb (0.83%) Er (0.42%) Re (0.19%) Nb (0.63%) Ru (0.47%) Au (0.62%) Hg (0.49%) Mo (0.73%) I (1.04%) Ta (0.45%) Tb (0.41%) Th (0.17%) Tc (0.18%) Ce (0.36%) Dy (0.43%) Ir (0.44%) La (0.33%) Os (0.25%) Pr (0.44%) Pm (0.12%) U (0.33%) Yb (0.38%) Pu (0.06%) Pa (0.05%) Eu (0.06%) Xe (0.01%) He (0.0%) Cs (0.01%) Ar (0.0%) Kr (0.0%) Gd (0.0%) Ne (0.0%) |
| Number of Data Objects | 55,631 |
| Number of Configurations | 55,631 |
| Number of Atoms | 561,738 |
| 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_np1noc8iip47_0 |
| Files | colabfitspec.json |
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