Dataset
JARVIS_Materials_Project_84K
Download Dataset XYZ file
| Name | JARVIS_Materials_Project_84K |
|---|---|
| Extended ID | JARVIS_Materials_Project_84K_JainOngHautierChenRichardsDacekCholiaGunterSkinnerCederPersson__DS_1s8172fnm2ct_0 |
| Description | The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 84,000 configurations of 3D materials from the Materials Project database. JARVIS is a set of tools and datasets built to meet current materials design challenges. |
| Authors |
Anubhav Jain Shyue Ping Ong Geoffroy Hautier Wei Chen William Davidson Richards Stephen Dacek Shreyas Cholia Dan Gunter David Skinner Gerbrand Ceder Kristin A. Persson |
| DOI |
10.60732/46681ef7
https://commons.datacite.org/doi.org/10.60732/46681ef7 https://doi.datacite.org/dois/10.60732%2F46681ef7 https://doi.org/10.60732/46681ef7 Cite as: Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. "JARVIS Materials Project 84K." ColabFit, 2023. https://doi.org/10.60732/46681ef7. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
B (1.31%) Br (0.62%) Cr (0.71%) O (38.07%) Bi (0.63%) Mg (4.0%) Rb (0.46%) Al (0.87%) Ca (0.87%) Co (0.95%) Mo (0.63%) N (1.87%) Na (1.25%) Cu (0.92%) Pd (0.26%) Sb (0.64%) I (0.76%) Ba (0.79%) Ge (0.62%) H (4.39%) Ag (0.38%) Se (1.41%) Fe (1.5%) Sn (0.59%) Li (3.42%) Ti (0.83%) Zn (0.69%) Zr (0.32%) Hg (0.25%) V (1.07%) Cd (0.33%) Ta (0.29%) K (0.92%) Nd (0.23%) As (0.52%) Be (0.15%) Dy (0.15%) Ni (0.95%) S (2.76%) Cs (0.35%) Tc (0.04%) Nb (0.46%) Pt (0.2%) C (1.71%) Cl (1.55%) Pb (0.27%) Mn (1.46%) Ce (0.32%) Rh (0.21%) Te (0.71%) Si (1.93%) Sr (0.67%) Tb (0.15%) W (0.45%) Hf (0.18%) Os (0.09%) P (3.16%) F (4.21%) Y (0.36%) Tl (0.26%) Th (0.07%) Sm (0.21%) U (0.18%) Re (0.14%) Eu (0.09%) Ga (0.44%) La (0.53%) In (0.37%) Ru (0.18%) Au (0.21%) Np (0.02%) Ir (0.14%) Pr (0.2%) Tm (0.11%) Er (0.16%) Ho (0.15%) Sc (0.18%) Gd (0.12%) Yb (0.16%) Pm (0.02%) Lu (0.11%) Pa (0.01%) Pu (0.03%) Xe (0.02%) Ac (0.01%) Kr (0.0%) He (0.0%) Ar (0.0%) Ne (0.0%) |
| Number of Data Objects | 83,426 |
| Number of Configurations | 83,426 |
| Number of Atoms | 2,339,932 |
| Links |
https://ndownloader.figshare.com/files/24979850 https://doi.org/10.1063/1.4812323 https://jarvis.nist.gov/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_1s8172fnm2ct_0 |
| Files | colabfitspec.json |
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