. 2026 Jan 1;13(Pt 1):94–104. doi: 10.1107/S2052252525010486

Table 2. Comparison between the lattice parameters and unit-cell volumes of diacetylene at 5 K obtained from Rietveld refinements of the neutron diffraction data with the output from the geometry optimization.

Structure	a (Å)	b (Å)	c (Å)	V (Å³)
NPD (5 K)	9.3478 (20)	5.9890 (6)	5.6746 (11)	317.69 (6)
p-DFT (0 K)	9.20585	5.72610	5.45640	287.626713

Table 2. Comparison between the lattice parameters and unit-cell volumes of di­acet­y­lene at 5 K obtained from Rietveld refinements of the neutron diffraction data with the output from the geometry optimization.