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• W4318040610 abstract "Abstract We have applied the Reverse Monte Carlo (RMC) method to crystalline materials. It is difficult to reproduce crystalline diffraction peaks by finite cell simulation; therefore, we have separated experimental data into local structure and periodic crystalline parts. The simulation is performed for the local structure part and combined with the experimental periodic part. The resultant simulated total scattering pattern can be directly compared with the experimental pattern and the modeling structure can be optimized by the RMC procedure. We have applied the present method to crystalline LiMn 2 O 4 and found differences in the distortion of MnO 6 octahedra for each Mn valence." @default.
• W4318040610 created "2023-01-26" @default.
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• W4318040610 date "2023-01-01" @default.
• W4318040610 modified "2023-10-05" @default.
• W4318040610 title "Direct calculation of MnO₆ octahedral distortion in the spinel LiMn₂O₄ by the Reverse Monte Carlo method" @default.
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• W4318040610 doi "https://doi.org/10.35848/1882-0786/acb2b0" @default.
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