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 |
| 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 |
| Links |
https://doi.org/10.1063/5.0174188 https://doi.org/10.1063/5.0174188 |
| Configuration Sets by Name |
N_O_F_columns_non-bonded_vdW_potential_JCP2023_P — Configurations of P from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_Po — Configurations of Po from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_S — Configurations of S from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_Sb — Configurations of Sb from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_Se — Configurations of Se from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_Te — Configurations of Te from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_As — Configurations of As from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_At — Configurations of At from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_Bi — Configurations of Bi from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset N_O_F_columns_non-bonded_vdW_potential_JCP2023_O — Configurations of O from N_O_F_columns_non-bonded_vdW_potential_JCP2023 dataset |
| Configuration Sets by ID |
CS_58rziw1dsh5s_0 CS_7l6juq2mby6s_0 CS_bu9vejfeu41e_0 CS_d8og6ogqj9t6_0 CS_gm7nn1xgmky5_0 CS_k25xcde6ax6o_0 CS_mje4nfr0szmv_0 CS_n9d45dppnkah_0 CS_pvrlweo49no9_0 CS_vj8cqtl4jahd_0 |
| Calculated Properties | |
| ColabFit ID | DS_p74559sdjy1q_0 |
| Files | colabfitspec.json |
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