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 10
Calculated U³³ per atom (empty symbols) and by site (filled symbols) in BaCu_1.14In_0.86P₂. The U³³ by site is the variance of the normal distribution fit as in Fig. 8

. The variance from fitting of three superposed normal distributions with the same valences is shown for Cu and Cu/In sites (triangular symbols for `split' sites).