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
Section A FOUNDATIONS AND ADVANCES

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Figure 9
Distribution of z coordinates of (a) Ba, (b, e) Cu, (c) In, (d) P and (f) Cu+In combined in BaCu_1.14In_0.86P₂ derived from the atom positions obtained from MD simulations. The atom positions were binned with 0.001 intervals of z. The points are fitted to (a–d) normal distributions (solid lines) and (e, f) superposition of three normal distributions in equation (4