cff-version: 1.2.0
abstract: "<p>Raw data for high-throughput piezoelectric calculations in Metal-Organic Frameworks are deposited here.</p><p>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]</p><p>2)  Highest e_iq values of the top 8 MOFs [Top8MOFs_highestevalues.xlsx]</p><p>3) Clamped and Internal Strain piezoelectric tensors for all the MOFs computed in this work [Clamped_eiq_allMOFs.xlsx, InternalStrain_eiq_allMOFs.xlsx]</p><p>4) Convergence tests for ENCUT and KPOINTS values for high throughput piezoelectric tensor calculations [Encut_and_kpoints_convergence.xlsx]</p><p>5) Piezoelectric tensor, Elastic tensor and Compliance tensor of top e MOFs [TopeMOFs_piezoelectricconstant_d_CRYSTAL17.xlsx]</p>"
authors:
  - family-names: Mula
    given-names: Srinidhi
    orcid: "https://orcid.org/0000-0003-0631-7546"
  - family-names: Huang
    given-names: Chunyu
    orcid: "https://orcid.org/0000-0002-2280-3766"
  - family-names: Grozema
    given-names: Ferdinand C.
  - family-names: van der Veen
    given-names: Monique A.
    orcid: "https://orcid.org/0000-0002-0316-4639"
title: "Data underlying the publication: Computational Screening of Piezoelectric Constants in Metal–Organic Frameworks: Design Principles and Ferroelectric-Like Bond Modulation"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/eb4e3397-140d-4e8f-aceb-cd2a7520f309.v1
license: CC BY 4.0
date-released: 2025-11-17