Dataset

ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023


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Download Dataset Parquet Files 15.4 GB

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
ColabFit ID :
DS_sh7jt3ptmde4_0
Files :
colabfitspec.json
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.
Num. Configurations :
1,189,732
Num. Atoms :
323,607,104
Downloads :
0
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (35.29%) H (35.29%) N (23.53%) Zn (5.88%)
Methods :
DFT-PBE+D3
Software :
CP2K
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 :
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