Dataset
JARVIS_Materials_Project_84K
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452.6 MB
Download Dataset Parquet Files
451.1 MB
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34.2 MB
Species content of dataset
Name :
JARVIS_Materials_Project_84K
Extended ID :
ColabFit ID :
Files :
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.
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
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: JARVIS_Materials_Project_84K
Extended ID: JARVIS_Materials_Project_84K__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__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
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
Number of Configurations: 83,416
Number of Atoms: 2,339,728
Publication Link: https://doi.org/10.1063/1.4812323
Data Source Link: https://ndownloader.figshare.com/files/24979850
Other Links:
https://jarvis.nist.gov/
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