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

Table 6.

Calculated properties of calcite.

Property

Values

Units

Primitive cell dimensions^[a]

a,b,c = 6.376 (6.375)

α,β,γ = 46.0 (46.1)

Degrees

Space group

R \bar{3}

Optical permittivity^[b]

1.91, 1.91, 2.0

Static permittivity^[b]

6.7, 6.7, 7.1

Phonon frequency^[c](intensity)

TO
E 114.8 (2.39)
A 127.4 (3.36)
A 249.3 (1.23)
E 320.7 (5.82)
A 338.1 (4.14)
E 620.1 (3.38)
A 732.0 (26.89)
E 1463.6 (16.97)

cm⁻¹
((D/Å)²/amu)

The experimental values taken from Ref. 37 are given in brackets.

Only the diagonal components are given.

The intensities are given in brackets, E and A indicate a doubly and non‐degenerate mode respectively.