Dataset
JARVIS_EPC_2D
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| Name | JARVIS_EPC_2D |
|---|---|
| Extended ID | JARVIS_EPC_2D__Wines-Choudhary-Biacchi-Garrity-Tavazza__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 |
| DOI |
10.60732/c7d2c9cd
https://commons.datacite.org/doi.org/10.60732/c7d2c9cd https://doi.datacite.org/dois/10.60732%2Fc7d2c9cd https://doi.org/10.60732/c7d2c9cd Cite as: Wines, D., Choudhary, K., Biacchi, A. J., Garrity, F., and Tavazza, F. "JARVIS EPC 2D." ColabFit, 2023. https://doi.org/10.60732/c7d2c9cd. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress |
| Elements |
Ag (0.51%) Al (0.76%) As (0.76%) Au (1.02%) B (5.58%) Ba (1.02%) Be (0.25%) Bi (3.17%) Br (2.79%) C (3.93%) Ca (1.78%) Cl (2.79%) Co (0.89%) Cr (0.13%) Cu (0.25%) F (0.13%) Fe (1.27%) Ga (0.25%) Ge (0.51%) H (1.65%) Hf (1.4%) I (1.27%) In (0.76%) Ir (0.38%) K (0.76%) La (0.13%) Li (1.78%) Mg (1.52%) Mo (0.76%) N (3.93%) Na (0.76%) Nb (2.16%) Ni (1.02%) O (5.33%) P (0.89%) Pb (0.13%) Pd (1.52%) Pt (1.14%) Ru (0.63%) S (6.6%) Sb (1.9%) Sc (1.27%) Se (5.84%) Si (3.55%) Sn (1.65%) Sr (0.63%) Ta (1.27%) Te (11.8%) Ti (2.54%) Tl (0.76%) V (0.25%) W (1.02%) Y (1.65%) Zn (0.25%) Zr (3.3%) |
| Number of Configurations | 161 |
| Number of Atoms | 788 |
| Links |
https://figshare.com/ndownloader/files/38950433 https://doi.org/10.1021/acs.nanolett.2c04420 https://jarvis.nist.gov/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_7jji22dy5hix_0 |
| Files | colabfitspec.json |
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