Simulation data of research article: Nonmagnetic ground state of marcasite FeTe2: The competition between crystal field splitting and on-site Coulomb repulsion
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资源简介：
The computational input and output files of VASP.The folder "data_Hou" contains the simulated data from VASP.The folder "bulk_GS_simulations_1.2U" contains the files of the NM ground state simulations of FeTe2, which is responsible for Figure 3 in the main text.The folder "various_U_simulations" contains the files of simulated properties under different Ueff values, which is responsible for Figure 2 in the main text.The other computational data can be found in the SM of the article.
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Science Data Bank
创建时间：
2025-12-24
