Dataset

JARVIS_CFID_3D_8_18_2022



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Name JARVIS_CFID_3D_8_18_2022
Extended ID JARVIS_CFID_3D_8_18_2022_ChoudharyGarrityReidDeCostBiacchiWalkerTrauttHattrick-SimpersKusneCentroneDavydovJiangPachterCheonReedAgrawalQianSharmaZhuangKalininSumpterPilaniaAcarMandalHauleVanderbiltRabeTavazza__DS_np1noc8iip47_0
Description The JARVIS_CFID_3D_8_18_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 3D 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 Cd (0.64%)
F (4.86%)
Al (1.53%)
N (1.75%)
Zr (0.58%)
Mn (1.52%)
O (22.31%)
P (1.62%)
V (1.11%)
Bi (0.75%)
Ca (1.06%)
Si (1.78%)
Fe (1.46%)
Li (2.82%)
Ba (1.72%)
Hf (0.43%)
S (3.7%)
B (1.48%)
Be (1.29%)
Sc (0.49%)
Sr (0.87%)
Ni (1.31%)
Ac (0.08%)
Ag (0.74%)
In (0.75%)
Te (1.27%)
Pb (0.51%)
Pd (0.77%)
K (1.2%)
Na (1.43%)
Sb (1.0%)
Pt (0.58%)
H (3.96%)
Ho (0.41%)
Rh (0.63%)
Ga (0.88%)
Sm (0.5%)
Tl (0.59%)
Y (0.65%)
Nd (0.49%)
C (2.43%)
Cu (1.23%)
Ge (1.01%)
Np (0.05%)
Lu (0.27%)
Mg (1.73%)
Br (1.07%)
Se (2.06%)
Cr (0.77%)
Zn (0.88%)
Ti (0.93%)
W (0.46%)
Co (1.46%)
Sn (1.02%)
Tm (0.32%)
Cl (2.0%)
As (0.9%)
Rb (0.83%)
Er (0.42%)
Re (0.19%)
Nb (0.63%)
Ru (0.47%)
Au (0.62%)
Hg (0.49%)
Mo (0.73%)
I (1.04%)
Ta (0.45%)
Tb (0.41%)
Th (0.17%)
Tc (0.18%)
Ce (0.36%)
Dy (0.43%)
Ir (0.44%)
La (0.33%)
Os (0.25%)
Pr (0.44%)
Pm (0.12%)
U (0.33%)
Yb (0.38%)
Pu (0.06%)
Pa (0.05%)
Eu (0.06%)
Xe (0.01%)
He (0.0%)
Cs (0.01%)
Ar (0.0%)
Kr (0.0%)
Gd (0.0%)
Ne (0.0%)
Number of Data Objects 55,584
Number of Configurations 55,631
Number of Atoms 561,738
Links https://doi.org/10.1038/s41524-020-00440-1
https://doi.org/10.6084/m9.figshare.6815699
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_np1noc8iip47_0
Files colabfitspec.json

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