Data for "Thermodynamic stability and vibrational properties of multi-alkali antimonides"
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资源简介：
Input and output files of the calculations presented in the publication "Thermodynamic stability and vibrational properties of multi-alkali antimonides". All the DFT-relaxation and supercell calculations necessary to obtain the phonon properties are included. For Cs3Sb, K3Sb, and Na3Sb, additional calculations for each exchange-correlation functional are provided.
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Zenodo创建时间：
2024-05-14
