Dataset

ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023


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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 1,189,836
Number of Atoms 323,635,392
Links https://doi.org/10.5281/zenodo.10015594
https://doi.org/10.26434/chemrxiv-2023-8003d
Configuration Sets by Name ZIF-4_crystal_300K_0_volume_deform — Crystal configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 300K at 0% volume deformation
ZIF-4_crystal_1500K_-2_volume_deform — Crystal configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 1500K at -2% volume deformation
ZIF-4_crystal_1500K_-4_volume_deform — Crystal configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 1500K at -4% volume deformation
ZIF-4_liquid_1500K_0_volume_deform — Liquid configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 1500K at 0% volume deformation
ZIF-4_liquid_1500K_2_volume_deform — Liquid configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 1500K at 2% volume deformation
ZIF-4_liquid_1750K_-2_volume_deform — Liquid configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 1750K at -2% volume deformation
ZIF-4_liquid_1750K_-4_volume_deform — Liquid configurations from ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023 calculated at 1750K at -4% volume deformation
Configuration Sets by ID CS_y9g2lf5lkber_0
CS_ko6gcmjnnslt_0
CS_t13zph74dn41_0
CS_gfh2wypdwv1v_0
CS_2zvmaskvag32_0
CS_kr15rmehiz1x_0
CS_pewt9bl4pqm4_0
Calculated Properties
ColabFit ID DS_sh7jt3ptmde4_0
Files colabfitspec.json

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