Dataset

N_O_F_columns_non-bonded_vdW_potential_JCP2023


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Name :
N_O_F_columns_non-bonded_vdW_potential_JCP2023
Extended ID :
N_O_F_columns_non-bonded_vdW_potential_JCP2023__Geng-Zybin-Naserifar-III__DS_p74559sdjy1q_0
ColabFit ID :
DS_p74559sdjy1q_0
Files :
colabfitspec.json
Description :
This dataset contains structures of materials from the N (15th), O (16th) and F (16th) columns of the periodic table used for generating a 2-body non-bonded vdW potential.
Authors :
Peng Geng, Sergey Zybin, Saber Naserifar, William A. Goddard, III
DOI :
10.60732/5617dd04 https://commons.datacite.org/doi.org/10.60732/5617dd04 https://doi.datacite.org/dois/10.60732%2F5617dd04 https://doi.org/10.60732/5617dd04 Cite as: Geng, P., Zybin, S., Naserifar, S., and III, W. A. G. "N O F columns non-bonded vdW potential JCP2023." ColabFit, 2024. https://doi.org/10.60732/5617dd04.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
262
Num. Atoms :
1,494
Downloads :
26
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
As (3.48%) At (14.46%) Bi (3.35%) O (28.92%) P (13.92%) Po (5.22%) S (16.87%) Sb (3.35%) Se (5.22%) Te (5.22%)
Methods :
DFT-PBE
Software :
VASP 5.4.4
Publication Link :
https://doi.org/10.1063/5.0174188
Data Source Link :
https://doi.org/10.1063/5.0174188
Configuration Sets by Name :
Configuration Sets by ID :
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