Name: JARVIS Materials Project 2020
License: NIST-PD

Dataset

JARVIS_Materials_Project_2020

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Species content of dataset

Name :

JARVIS_Materials_Project_2020

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

Description :

The JARVIS_Materials_Project_2020 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 127,000 configurations of 3D materials from the Materials Project database. JARVIS is a set of tools and datasets built to meet current materials design challenges.

DOI :

https://doi.org/10.60732/8122ca50 https://commons.datacite.org/doi.org/10.60732/8122ca50

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 2020." ColabFit, 2023. https://doi.org/10.60732/8122ca50.

ColabFit ID :

DS_gpsibs9f47k4_0

Extended ID :

JARVIS_Materials_Project_2020__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__DS_gpsibs9f47k4_0

Date Added :

2023-09-13

License :

NIST-PD

Downloads :

Num. Configurations :

126,335

Num. Atoms :

3,725,727

Calculated Property Types :

electronic_band_gap energy formation_energy

Elements :

Ac (0.02%) Ag (0.39%) Al (1.28%) Ar (0.0%) As (0.54%) Au (0.22%) B (1.4%) Ba (0.82%) Be (0.17%) Bi (0.57%) Br (0.7%) C (2.08%) Ca (0.9%) Cd (0.37%) Ce (0.29%) Cl (1.69%) Co (1.21%) Cr (0.66%) Cs (0.4%) Cu (0.93%) Dy (0.21%) Er (0.22%) Eu (0.14%) F (3.81%) Fe (1.63%) Ga (0.64%) Gd (0.14%) Ge (0.76%) H (4.83%) He (0.0%) Hf (0.18%) Hg (0.27%) Ho (0.21%) I (0.74%) In (0.41%) Ir (0.19%) K (0.91%) Kr (0.0%) La (0.57%) Li (3.29%) Lu (0.15%) Mg (1.82%) Mn (1.52%) Mo (0.65%) N (2.57%) Na (1.2%) Nb (0.47%) Nd (0.31%) Ne (0.0%) Ni (1.01%) Np (0.03%) O (36.33%) Os (0.11%) P (2.83%) Pa (0.01%) Pb (0.34%) Pd (0.3%) Pm (0.03%) Pr (0.28%) Pt (0.23%) Pu (0.03%) Rb (0.48%) Re (0.17%) Rh (0.27%) Ru (0.22%) S (3.09%) Sb (0.65%) Sc (0.23%) Se (1.42%) Si (1.91%) Sm (0.26%) Sn (0.63%) Sr (0.72%) Ta (0.32%) Tb (0.21%) Tc (0.04%) Te (0.69%) Th (0.08%) Ti (0.78%) Tl (0.26%) Tm (0.15%) U (0.2%) V (1.04%) W (0.42%) Xe (0.02%) Y (0.4%) Yb (0.2%) Zn (0.77%) Zr (0.36%)

Methods :

DFT-undefined

Software :

VASP

Publication Link :

https://doi.org/10.1063/1.4812323

Data Source Link :

https://ndownloader.figshare.com/files/26791259

Other Links :

https://jarvis.nist.gov/

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: JARVIS_Materials_Project_2020 Extended ID: JARVIS_Materials_Project_2020__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__DS_gpsibs9f47k4_0 Description: The JARVIS_Materials_Project_2020 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 127,000 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: 10.60732/8122ca50 Calculated Property Types: electronic_band_gap energy formation_energy Elements: Ac (0.02%) Ag (0.39%) Al (1.28%) Ar (0.0%) As (0.54%) Au (0.22%) B (1.4%) Ba (0.82%) Be (0.17%) Bi (0.57%) Br (0.7%) C (2.08%) Ca (0.9%) Cd (0.37%) Ce (0.29%) Cl (1.69%) Co (1.21%) Cr (0.66%) Cs (0.4%) Cu (0.93%) Dy (0.21%) Er (0.22%) Eu (0.14%) F (3.81%) Fe (1.63%) Ga (0.64%) Gd (0.14%) Ge (0.76%) H (4.83%) He (0.0%) Hf (0.18%) Hg (0.27%) Ho (0.21%) I (0.74%) In (0.41%) Ir (0.19%) K (0.91%) Kr (0.0%) La (0.57%) Li (3.29%) Lu (0.15%) Mg (1.82%) Mn (1.52%) Mo (0.65%) N (2.57%) Na (1.2%) Nb (0.47%) Nd (0.31%) Ne (0.0%) Ni (1.01%) Np (0.03%) O (36.33%) Os (0.11%) P (2.83%) Pa (0.01%) Pb (0.34%) Pd (0.3%) Pm (0.03%) Pr (0.28%) Pt (0.23%) Pu (0.03%) Rb (0.48%) Re (0.17%) Rh (0.27%) Ru (0.22%) S (3.09%) Sb (0.65%) Sc (0.23%) Se (1.42%) Si (1.91%) Sm (0.26%) Sn (0.63%) Sr (0.72%) Ta (0.32%) Tb (0.21%) Tc (0.04%) Te (0.69%) Th (0.08%) Ti (0.78%) Tl (0.26%) Tm (0.15%) U (0.2%) V (1.04%) W (0.42%) Xe (0.02%) Y (0.4%) Yb (0.2%) Zn (0.77%) Zr (0.36%) Methods: DFT-undefined Software: VASP Number of Configurations: 126,335 Number of Atoms: 3,725,727 Publication Link: https://doi.org/10.1063/1.4812323 Data Source Link: https://ndownloader.figshare.com/files/26791259 Other Links: https://jarvis.nist.gov/

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