Supplementary files for "Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI=Na, K and MIII=Cr, Al) Heterometallic Perovskites"

DFT optimised structures and phonon data of [C₂H₅NH₃] (ethylamonium, EtA) based formate perovskites EtANaCr, EtANaAl and EtAKCr. The zip-files Phonons-XXX contain the calculated force constants, the frequencies at the gamma point, the calculated density of states and the thermal properties.本数据集涵盖[C₂H₅NH₃]（乙胺，ethylamonium，缩写为EtA）基甲酸盐钙钛矿EtANaCr、EtANaAl与EtAKCr的密度泛函理论（Density Functional Theory，DFT）优化结构及声子数据。其中压缩包Phonons-XXX存储了计算得到的力常数、伽马点（gamma point）处的振动频率、态密度以及热学性质。