Dataset for the manuscript "Temperature-Dependent Dynamic Disproportionation in LiNiO2"
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Data supporting the manuscript "Temperature-Dependent Dynamic Disproportionation in LiNiO2" (currently arXiv:2211.09047). Currently (2025/08/19) uploaded: Ligand-field multiplet spectral shapes, under ligand_field_multiplets. Calculated RIXS spectra. VASP calculation results for the density of states, under comp_data_pub (Extended Data Figure 2b). Select AIMD trajectories and VASP setup files, compressed as aimd_ ... , for defect-free LiNiO2 ('pristine') and LiNiO2 with a Ni_Li defect ('Ni_Li').
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Zenodo创建时间：
2025-08-19
