Table 1. Evolution of the SDPD of DFQ: number of structural models at successive levels of the overall procedure.

The numbers of random structures refer to trial structures with non-overlapping molecules within the given cell volume range. To test the procedure on different computer platforms, additional GO runs were performed for all crystal symmetries, in particular for the triclinic space groups. Runs with adapted settings were performed for P2₁/c with Z′ = 0.5 and Z′ = 1 to verify that they yield the best results matching the powder data equally well. The numbers of Rietveld refined structures (AR, UR) are listed under the crystal symmetries from which they originated, irrespective of the space groups actually used in the refinement.

	Total		P1	P21	C2/m	P21/c	P21/c	C2/c	P212121	Pbca
Z		1	1	2	2	2	4	4	4	4
Z′		0.5	1	1	0.25	0.5	1	0.5	1	0.5
Site symmetry			1	1	2/m		1		1
Fitted parameters		9	9	9	5	7	10	7	9	6
Global optimization runs (GO)	28	6	6	2	2	3	3	2	2	2
Random structures (GO2)	21 159 231	1 892 181	3 547 646	1 627 772	424 325	3 009 164	5 404 365	1 820 121	1 451 027	1 982 630
Local optimizations (GO3)	137 339	18 522	18 928	4707	6629	14 923	48 999	7393	8044	9194
Post-optimizations (GO4)	7828	1566	1800	450	650	875	737	650	450	650
Primary results (GO)	13 794	3810	4689	407	187	2247	906	974	214	360
Automatic evaluation of the primary results:
Filtered/selection (RE1)	400	58	56	52	21	43	45	50	47	28
Re-evaluation fine fit (RE2)	122	42	40	2		8	30
After evaluation and selection by the user:
DFT-D geometry optimizations (DO)	5	1	1			1	2
Rietveld refinements:
Automatic (AR)	18	4	4			4	6
User-controlled (UR)	6		1			2	3