Dataset
ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023
Species content of dataset
| Name | ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 |
|---|---|
| Extended ID | ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023__Castel-Andre-Edwards-Evans-Coudert__DS_sh7jt3ptmde4_0 |
| Description | This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at temperatures of 1500K and 1750K; and three trajectories of the ZIF-4 crystal: one at 300K and two at 1500K. Data was generated at the DFT-PBE-D3 level of theory. |
| Authors |
Nicolas Castel Dune Andre Connor Edwards Jack D. Evans Francois-Xavier Coudert |
| DOI |
10.60732/a6b0da5e
https://commons.datacite.org/doi.org/10.60732/a6b0da5e https://doi.datacite.org/dois/10.60732%2Fa6b0da5e https://doi.org/10.60732/a6b0da5e Cite as: Castel, N., Andre, D., Edwards, C., Evans, J. D., and Coudert, F. "ZIF-4 Amorphous Zeolitic Imidazolate Frameworks 2023." ColabFit, 2023. https://doi.org/10.60732/a6b0da5e. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (35.29%)
H (35.29%) N (23.53%) Zn (5.88%) |
| Number of Configurations | 1,189,732 |
| Number of Atoms | 323,607,104 |
| Publication Link | https://doi.org/10.26434/chemrxiv-2023-8003d |
| Data Source Link | https://doi.org/10.5281/zenodo.10015594 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_sh7jt3ptmde4_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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