Published November 12, 2023
| Version v1
Dataset
Open
Supporting information for: "Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8"
Authors/Creators
- 1. École Polytechnique Fédérale de Lausanne
- 2. École Normale Supérieure / PSL University
- 3. Centre National de la Recherche Scientifique
- 4. Chimie ParisTech, PSL University
Description
Simulation output for each system in a .tar.xz file, containing four files:
- *.pos.xyz: trajectory in XYZ format
- *.vel.xyz: velocities at each step in XYZ format
- *.frc.xyz: forces at each step in XYZ format
- *.stress: stress matrix at each step
Initial conformation for ab initio simulations are provided as .pdb files.
Files
Files
(472.5 MB)
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Additional details
Related works
- Is published in
- Dataset: 10.1021/acs.jpcc.8b08706 (DOI)