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

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]