Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential

Hinuma, Y.

doi:10.1107/S2053273325004620

Acta Crystallographica Section A
Acta Crystallographica
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Figure 7
The eigenvalues of experimental (Yamada et al., 2023

) and calculated U of Na₂In₂Sn₄, of (a) Na and (b, c) In/Sn sites, shown with different symbols, plotted against temperature. (c) is an enlargement of (b) for small U. Experimental values are shown with black filled symbols and the linear regressions passing through the origin are shown with solid lines. Computational values are shown with empty symbols and the linear regressions in (a) passing through the origin for 50, 100 and 150 K points are shown with solid lines at T < 175 K and are extrapolated using dashed lines at T > 175 K.

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ISSN: 2053-2733

Volume 81| Part 4| July 2025| Pages 279-293

https://doi.org/10.1107/S2053273325004620

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