Table 2 F111 and F200 from different supercells using DFT

From: Revealing disorder parameter and deformation electron density using electron diffraction

Supercell

tP2

oP4

tP4

tP8

oP8

CBED

IAM

F111 (e-/atom)

27.146

27.151

27.149

27.148

27.148

27.18(1)

27.362

F200 (e-/atom)

25.575

25.575

25.578

25.576

25.572

25.52(2)

25.750

  1. The CBED and IAM results are also listed here for comparison.
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