. 2018 Oct 18;14(11):5511–5526. doi: 10.1021/acs.jctc.8b00725

Table 1. Structural Parameters of and Energy Difference between the Different Metastable Phases of MIL-53(Al) and CAU-13 As Obtained from Periodic Force Field Optimizations at 0 K^a.

	MIL-53(Al)		CAU-13
	cp	lp	cp	lp
ΔE_lp–cp [kJ/mol]	42.50		1.0
volume [Å³]	792	1462	568	677
a, b, c [Å]	19.52, 13.03, 6.28	16.79, 13.18, 13.20	13.72, 10.26, 8.85	12.98, 11.09, 12.29
α, β, γ [°]	91, 89, 97	89, 89, 89	111, 100, 90	120, 115, 85
r₁ [Å]	4.3	8.7	4.9	5.9
γ₁ [°]	24	87	108	155
,			108, 108	155, 155
ϕ₁ [°]	114	164	–57	55
,			–57, −57	55, 55

The parameters a, b, c, α, β, and γ determine the unit cell matrix. For the definitions of the various internal degrees of freedom or order parameters, we refer to Figure 3.

Table 1. Structural Parameters of and Energy Difference between the Different Metastable Phases of MIL-53(Al) and CAU-13 As Obtained from Periodic Force Field Optimizations at 0 Ka.

Table 1. Structural Parameters of and Energy Difference between the Different Metastable Phases of MIL-53(Al) and CAU-13 As Obtained from Periodic Force Field Optimizations at 0 K^a.