Dataset
N_O_F_columns_non-bonded_vdW_potential_JCP2023
Species content of dataset
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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 |
| 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. |
| 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%) |
| Number of Configurations | 262 |
| Number of Atoms | 1,494 |
| 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 | |
| ColabFit ID | DS_p74559sdjy1q_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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