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. 2016 Apr 13;37(16):1491–1504. doi: 10.1002/jcc.24344

Table 4.

Calculated properties of MgO.

Property Values Units
Unit cell dimensions[a] 2.123 (2.107) Å
Space group Fm
3¯
m
Optical permittivity 3.14
Static permittivity 10.0
Phonon frequency (intensity)[b] TO
T 388.3 (9.29)
LO (001)
693.7
cm−1((D/Å)2/amu)

[a] The experimental values taken from Ref. 29 are given in brackets.

[b] The intensities are given in brackets, T indicates a triply degenerate mode.