Data underlying the publication: Computational Screening of Piezoelectric Constants in Metal–Organic Frameworks: Design Principles and Ferroelectric-Like Bond Modulation

DOI:10.4121/eb4e3397-140d-4e8f-aceb-cd2a7520f309.v1
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/eb4e3397-140d-4e8f-aceb-cd2a7520f309

Datacite citation style

Srinidhi Mula; Huang, Chunyu; Grozema, Ferdinand C.; van der Veen, Monique A. (2025): Data underlying the publication: Computational Screening of Piezoelectric Constants in Metal–Organic Frameworks: Design Principles and Ferroelectric-Like Bond Modulation. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/eb4e3397-140d-4e8f-aceb-cd2a7520f309.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

Raw data for high-throughput piezoelectric calculations in Metal-Organic Frameworks are deposited here.

1) Structural Details, Piezoelectric Tensor e_iq, Piezoelectric Norm, Average BEC of inorganic cation for MOFs with converged and reliable results [Totale_BEC_Structuredetails.xlsx]

2) Highest e_iq values of the top 8 MOFs [Top8MOFs_highestevalues.xlsx]

3) Clamped and Internal Strain piezoelectric tensors for all the MOFs computed in this work [Clamped_eiq_allMOFs.xlsx, InternalStrain_eiq_allMOFs.xlsx]

4) Convergence tests for ENCUT and KPOINTS values for high throughput piezoelectric tensor calculations [Encut_and_kpoints_convergence.xlsx]

5) Piezoelectric tensor, Elastic tensor and Compliance tensor of top e MOFs [TopeMOFs_piezoelectricconstant_d_CRYSTAL17.xlsx]

History

  • 2025-11-17 first online, published, posted

Publisher

4TU.ResearchData

Format

excel files

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Section of Catalysis Engineering

DATA

Files (6)