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 8
Calculated U values by atom for BaCu_1.14In_0.86P₂. The anisotropic U¹¹ and U³³ are given for Ba and Cu because of their large anisotropy, and isotropic U_iso is plotted for In and P with low anisotropy. The linear regressions in solid lines are not forced to pass through the origin. The range of ±1 standard deviation of U over 10 calculations is shown.

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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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