Fig. 7

Theoretical calculation results of Pna2₁-Ba₃Mg₃(BO₃)₃F₃. a Partial and total density of states with the energy region from −22 to 15 eV. b The electron localization function diagrams slice along the bc plane (top of b) with the slice position of (5.70841, 7.67893, 4.35171) and ab plane (bottom of b) with the slice position of (4.02830, 7.63500, 7.43644), respectively. Isovalue increases from blue to red, and the maximum electron localization function value is scaled to 4.209 × 10⁻² for the two electron localization function diagrams