Example input and output files for DFT+U calculations on a set of iron-based spin crossover materials done in VASP

Name: Example input and output files for DFT+U calculations on a set of iron-based spin crossover materials done in VASP
Creator: The University of Queensland
Published: 2024-12-14T15:16:29+08:00

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资源简介：

This dataset includes the CIF files for the seven materials studied, along with example input and output files for the relaxations of these structures into the high-spin and low-spin states, and DFT+U calculations using both the Liechtenstein and Dudarev approaches

提供机构：

The University of Queensland

Example input and output files for DFT+U calculations on a set of iron-based spin crossover materials done in VASP

资源简介：

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