Dataset
ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023
Download Dataset XYZ files Download Dataset Parquet files
| 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_2zvmaskvag32_0 CS_gfh2wypdwv1v_0 CS_ko6gcmjnnslt_0 CS_kr15rmehiz1x_0 CS_pewt9bl4pqm4_0 CS_t13zph74dn41_0 CS_y9g2lf5lkber_0 |
| Calculated Properties | |
| ColabFit ID | DS_sh7jt3ptmde4_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.