Algorithm for distance list extraction from pair distribution functions

Text file https://doi.org/10.1107/S2053273319008647/eo5099sup1.txt
Simulated pair distribution function for an 18-atom Lennard-Jones decahedron (Q-max = 23) in Section 5.1

CSV file https://doi.org/10.1107/S2053273319008647/eo5099sup2.csv
Complete distance list for Columns 1, 3, 10 and 12 in Table 1 (18-atom Lennard-Jones decahedron; Q-max = 23)

Text file https://doi.org/10.1107/S2053273319008647/eo5099sup3.txt
Simulated pair distribution function for an 18-atom Lennard-Jones decahedron (Q-max = 30) in Section 5.1

CSV file https://doi.org/10.1107/S2053273319008647/eo5099sup4.csv
Complete distance list for Columns 1, 3, 7 and 9 in Table 1 (18-atom Lennard-Jones decahedron; Q-max = 30)

Text file https://doi.org/10.1107/S2053273319008647/eo5099sup5.txt
Experimental pair distribution function obtained from 144-atom gold nanoclusters in Section 5.2

CSV file https://doi.org/10.1107/S2053273319008647/eo5099sup6.csv
Complete distance list for Columns 1, 2, 7 and 9 in Table 2 (experimental Au144(SC6)60 data)

Text file https://doi.org/10.1107/S2053273319008647/eo5099sup7.txt
Simulated pair distribution function for the Lopez-Acevedo DFT derived Au144(SC6)60 structure model in Section 5.2

CSV file https://doi.org/10.1107/S2053273319008647/eo5099sup8.csv
Complete distance list for Columns 1, 2, 3 and 5 in Table 2 (simulated Lopez-Acevedo Au144(SC6)60 structure model)