Acknowledgement
This work was supported by the 2019 Research Fund(1.190150.01) of UNIST.
References
- P. Hohenberg and W. Kohn, Phys. Rev., 136, B864 (1964). [DOI: https://doi.org/10.1103/PhysRev.136.B864]
- W. Kohn and L. J. Sham, Phys. Rev., 140, A1133 (1965). [DOI: https://doi.org/10.1103/PhysRev.140.A1133]
- J. Hafner, J. Comput. Chem., 29, 2044 (2008). [DOI: https://doi.rg/10.1002/jcc.21057]
- S. Kim, M. Aykol, V. I. Hegde, Z. Lu, S. Kirklin, J. R. Croy, M. M. Thackeray, and C. Wolverton, Energy Environ. Sci., 10, 2201 (2017). [DOI: https://doi.org/10.1039/C7EE01782K]
- D. -H. Seo, J. Lee, A. Urban, R. Malik, S. Y. Kang, and G. Ceder, Nat. Chem., 8, 692 (2016). [DOI: https://doi.org/10.1038/nchem. 524]
- S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, Comput. Mater. Sci., 68, 314 (2013). [DOI: https://doi.org/10.016/j.commatsci.2012.10.028]
- WEBSITE: https://docs.conda.io/en/latest/miniconda.html, accessed date: September 2022.
- WEBSITE: https://pymatgen.org/installation.html, accessed date: September 2022.
- WEBSITE: https://pymatgen.org/index.html, accessed date: September 2022.
- WEBSITE: https://pymatgen.org/modules.html, accessed date: September 2022.
- M. Rabiei, A. Palevicius, A. Dashti, S. Nasiri, A. Monshi, A. Vilkauskas, and G. Janusas, Mater., 13, 4380 (2020). [DOI: https://doi.org/10.3390/ma13194380]
- S. Narasimhan and S. D. Gironcoli, Phys. Rev. B, 65, 064302 (2002). [DOI: https://doi.org/10.1103/PhysRevB.65.064302]
- G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P.H.T. Philipsen, S. Lebegue, J. Paier, O. A. Vydrov, and J. G. Angyan, Phys. Rev. B, 79, 155107 (2009). [DOI: https://doi.org/10.1103/PhysRevB.9.155107]
- WEBSITE: https://pymatgen.org/pymatgen.io.vasp.sets.html, accessed date: September 2022.
- A. Jain, G. Hautier, C. J. Moore, S. P. Ong, C. C. Fischer, T. Mueller, K. A. Persson, and G. Ceder, Comput. Mater. Sci., 50, 2295 (2011). [DOI: https://doi.org/10.1016/j.commatsci.2011. 2.023]
- A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Mater. 1, 011002 (2013). [DOI: https://doi.org/0.1063/1.4812323] 1063/1.4812323
- Z. Deng, Z. Zhu, I. -H. Chu, and S. P. Ong, Chem. Mater., 29, 281 (2017). [DOI: https://doi.org/10.1021/acs.chemmater.6b02648]
- WEBSITE: https://github.com/materialsvirtuallab/pymatgenanalysis-diffusion, accessed date: September 2022.
- WEBSITE: https://pymatgen.org/pymatgen.io.html, accessed date: September 2022.