Dataset

JARVIS-DFT-2D-3-12-2021


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Name JARVIS-DFT-2D-3-12-2021
Extended ID JARVIS-DFT-2D-3-12-2021_ChoudharyGarrityReidDeCostBiacchiWalkerTrauttHattrick-SimpersKusneCentroneDavydovJiangPachterCheonReedAgrawalQianSharmaZhuangKalininSumpterPilaniaAcarMandalHauleVanderbiltRabeTavazza__DS_cnq2rdn0yew6_0
Description The DFT-2D-3-12-2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 2D 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
Elements Br (6.21%)
Cd (0.3%)
Au (0.61%)
Ti (0.82%)
N (1.66%)
S (8.4%)
Mn (0.39%)
Na (0.42%)
P (3.11%)
Ge (0.57%)
Se (6.81%)
B (0.99%)
Cl (8.17%)
Th (0.3%)
Mg (0.52%)
O (12.86%)
Si (1.84%)
Yb (0.15%)
Bi (2.17%)
Te (7.4%)
W (0.39%)
Lu (0.28%)
F (1.21%)
Fe (0.57%)
Li (0.62%)
Sn (0.61%)
I (6.31%)
K (0.56%)
U (0.46%)
As (1.54%)
Sr (0.71%)
Pd (0.99%)
Rb (0.44%)
Nb (1.64%)
Cr (0.65%)
Ni (0.3%)
In (0.51%)
Al (0.95%)
Ag (0.88%)
Tl (0.62%)
Zr (0.81%)
Ta (0.76%)
Pt (0.42%)
Ac (0.01%)
Re (0.37%)
Nd (0.25%)
Hf (0.47%)
Ir (0.19%)
Zn (0.24%)
Hg (0.37%)
Sc (0.42%)
Ga (0.48%)
H (1.75%)
Co (0.7%)
Pr (0.46%)
Ce (0.18%)
Ca (0.55%)
Sb (1.4%)
Tm (0.15%)
Er (0.19%)
Pu (0.1%)
Ba (0.61%)
Ho (0.15%)
Os (0.08%)
C (1.1%)
Tb (0.27%)
V (0.47%)
Y (0.71%)
Dy (0.14%)
Rh (0.18%)
Be (0.05%)
Mo (0.39%)
Ru (0.1%)
Pb (0.72%)
Cu (0.25%)
Sm (0.22%)
La (0.09%)
Tc (0.1%)
Kr (0.01%)
Np (0.06%)
Pa (0.08%)
Number of Data Objects 1,069
Number of Configurations 1,069
Number of Atoms 7,880
Links https://doi.org/10.1038/s41524-020-00440-1
https://jarvis.nist.gov/
https://ndownloader.figshare.com/files/26808917
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_cnq2rdn0yew6_0
Files colabfitspec.json

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