Dataset

JARVIS_Materials_Project_84K




Species content of dataset



Name :
JARVIS_Materials_Project_84K
ColabFit ID :
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.
Num. Configurations :
83,416
Num. Atoms :
2,339,728
Downloads :
5
Calculated Property Types :
cauchy_stress formation_energy
Elements :
Ac (0.01%) Ag (0.38%) Al (0.87%) Ar (0.0%) As (0.52%) Au (0.21%) B (1.31%) Ba (0.79%) Be (0.15%) Bi (0.63%) Br (0.62%) C (1.71%) Ca (0.87%) Cd (0.33%) Ce (0.32%) Cl (1.55%) Co (0.95%) Cr (0.71%) Cs (0.35%) Cu (0.92%) Dy (0.15%) Er (0.16%) Eu (0.09%) F (4.21%) Fe (1.5%) Ga (0.44%) Gd (0.12%) Ge (0.62%) H (4.39%) He (0.0%) Hf (0.18%) Hg (0.25%) Ho (0.15%) I (0.76%) In (0.37%) Ir (0.14%) K (0.92%) Kr (0.0%) La (0.53%) Li (3.42%) Lu (0.11%) Mg (4.0%) Mn (1.46%) Mo (0.63%) N (1.87%) Na (1.25%) Nb (0.46%) Nd (0.23%) Ne (0.0%) Ni (0.95%) Np (0.02%) O (38.07%) Os (0.09%) P (3.16%) Pa (0.01%) Pb (0.27%) Pd (0.26%) Pm (0.02%) Pr (0.2%) Pt (0.2%) Pu (0.03%) Rb (0.46%) Re (0.14%) Rh (0.21%) Ru (0.18%) S (2.76%) Sb (0.64%) Sc (0.18%) Se (1.41%) Si (1.93%) Sm (0.21%) Sn (0.59%) Sr (0.67%) Ta (0.29%) Tb (0.15%) Tc (0.04%) Te (0.71%) Th (0.07%) Ti (0.83%) Tl (0.26%) Tm (0.11%) U (0.18%) V (1.07%) W (0.45%) Xe (0.02%) Y (0.36%) Yb (0.16%) Zn (0.69%) Zr (0.32%)
Methods :
DFT-undefined
Software :
VASP
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :

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.