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]

本数据集存储了金属有机框架（Metal-Organic Frameworks，MOFs）高通量压电计算的原始数据。1) 涵盖经收敛且结果可靠的MOFs的结构细节、压电张量e_iq、压电模量、无机阳离子平均Born有效电荷（Born Effective Charge，BEC），对应文件为Totale_BEC_Structuredetails.xlsx；2) 收录本研究中压电性能排名前8的MOFs的最高e_iq值，对应文件为Top8MOFs_highestevalues.xlsx；3) 包含本研究中所有计算得到的MOFs的钳位压电张量与内应变压电张量，对应文件分别为Clamped_eiq_allMOFs.xlsx与InternalStrain_eiq_allMOFs.xlsx；4) 包含高通量压电张量计算中ENCUT与KPOINTS参数的收敛性测试数据，对应文件为Encut_and_kpoints_convergence.xlsx；5) 收录高压电性能MOFs的压电张量、弹性张量与柔度张量，对应文件为TopeMOFs_piezoelectricconstant_d_CRYSTAL17.xlsx。