%0 Generic
%A Mula, Srinidhi
%A Huang, Chunyu
%A Grozema, Ferdinand C.
%A van der Veen, Monique A.
%D 2025
%T Data underlying the publication: Computational Screening of Piezoelectric Constants in Metal–Organic Frameworks: Design Principles and Ferroelectric-Like Bond Modulation
%U 
%R 10.4121/eb4e3397-140d-4e8f-aceb-cd2a7520f309.v1
%K Piezoelectric Energy Harvesting
%K Metal Organic Frameworks (MOFs)
%K density functional theory (DFT)
%K Structure-property relationship
%K High-Throughput Screening
%X <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>
%I 4TU.ResearchData