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]

金属有机框架（Metal-Organic Frameworks，MOFs）高通量压电计算的原始数据存放在此。1) 具有收敛且可靠结果的MOFs的结构细节、压电张量e_iq、压电范数、无机阳离子平均BEC [Totale_BEC_Structuredetails.xlsx]2) 排名前8的MOFs的最高e_iq值 [Top8MOFs_highestevalues.xlsx]3) 本研究中计算的所有MOFs的受夹压电张量和内应变压电张量 [Clamped_eiq_allMOFs.xlsx, InternalStrain_eiq_allMOFs.xlsx]4) 高通量压电张量计算中ENCUT和KPOINTS值的收敛性测试 [Encut_and_kpoints_convergence.xlsx]5) 高e值MOFs的压电张量、弹性张量及柔量张量 [TopeMOFs_piezoelectricconstant_d_CRYSTAL17.xlsx]