TABLE 1.

The average values for the MD unit cell sides and volumes for the simulations (T1–3,O1) and the experimental values (Wall et al., 1997)

	a [Å]	b [Å]	c [Å]	V [Å3]
Exp.	48.5	48.5	63.4	149,132.65
T1	48.3 ± 0.2	48.3 ± 0.2	63.8 ± 0.4	148,555 ± 419
T2	48.6 ± 0.2	48.6 ± 0.2	63.0 ± 0.4	148,706 ± 413
T3	48.6 ± 0.2	48.6 ± 0.2	62.9 ± 0.5	148,695 ± 392
O1	49.9 ± 0.7	47.6 ± 0.3	62.6 ± 0.8	148,634 ± 399