Dataset

JARVIS_EPC_2D



Download Dataset XYZ file

Name JARVIS_EPC_2D
Extended ID JARVIS_EPC_2D_WinesChoudharyBiacchiGarrityTavazza__DS_7jji22dy5hix_0
Description The JARVIS_EPC_2D dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations sourced from the JARVIS-DFT-2D dataset, rerelaxed with Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Daniel Wines
Kamal Choudhary
Adam J. Biacchi
evin F. Garrity
Francesca Tavazza
Elements Cl (2.79%)
O (5.33%)
Ti (2.54%)
K (0.76%)
Te (11.8%)
Y (1.65%)
Ga (0.25%)
I (1.27%)
Au (1.02%)
Mg (1.52%)
B (5.58%)
N (3.93%)
S (6.6%)
Ni (1.02%)
Li (1.78%)
Br (2.79%)
Ca (1.78%)
Si (3.55%)
Ru (0.63%)
Ir (0.38%)
Ta (1.27%)
Fe (1.27%)
Se (5.84%)
Hf (1.4%)
Sn (1.65%)
H (1.65%)
C (3.93%)
W (1.02%)
Co (0.89%)
Nb (2.16%)
Sb (1.9%)
Al (0.76%)
Pd (1.52%)
Tl (0.76%)
Pt (1.14%)
Be (0.25%)
Mo (0.76%)
Zr (3.3%)
Ag (0.51%)
Ba (1.02%)
P (0.89%)
Sc (1.27%)
Sr (0.63%)
Bi (3.17%)
La (0.13%)
In (0.76%)
As (0.76%)
V (0.25%)
Cu (0.25%)
Ge (0.51%)
Na (0.76%)
Cr (0.13%)
Zn (0.25%)
F (0.13%)
Pb (0.13%)
Number of Data Objects 161
Number of Configurations 161
Number of Atoms 788
Links https://doi.org/10.1021/acs.nanolett.2c04420
https://figshare.com/ndownloader/files/38950433
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_7jji22dy5hix_0
Files colabfitspec.json

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.