Instructions on how to access folders and files
Data Archive corresponds to Publication: 
"Entropy-Driven Crystallization of Hard Colloidal Mixtures of Polymers and Monomers"
Olia Bouzid, Daniel Martínez-Fernández, Miguel Herranz, and Nikos Ch. Karayiannis*
(Polymers, 2024)
*n.karayiannis@upm.es (ISOM&ETSII, UPM, Madrid, Spain)

Preprint available in:
10.20944/preprints202407.0786.v1

Systems are divided into main directories with names "CXX_pol_YYY",
where XX is the average chain length (fixed to 12 in the present study) and YYY is the relative number fraction (or polymer fraction, denoted by "x" in the manuscript).

Inside the "CXX_pol_YYY" directories:
There exist sub-directories with names "CXX_pol_YYY_0.ZZZZ" corresponding to systems at different packing densities ("0.ZZZZ", denoted by the Greek letter "phi" in the manuscript).

All subsequent directories have names: "FrXXXXX_FrYYYYY"
where XXXXX is the first frame in the set and YYYYY is the last frame in the set.

In all cases 1 frame = 10^7 MC steps.

Inside each directory there exist the data files from the crystallographic analysis based on the CCE-norm descriptor [2].
  "CCE_dataXXX.dat"
where XXX is the file index. The files cover the whole set of frames.
For example, if the folder is called "Fr00100_Fr20000" and the file name is CCE_data1.dat it means that it corresponds to frame #100 while CCE_data200.dat corresponds to the last frame (frame #20000).

The structure of the CCE_dataXXX.dat file is the following:
1st row: box dimension in x, box dimension in y, box dimension in z
2nd - last row: atom ID, coordinate in x, coordinate in y, coordinate in z, chain ID, HCP (CCE), FCC (CCE), FIV (CCE), HEX (CCE), BCC (CCE)

The simulations on the athermal mixtures have been conducted with the Simu-D software [2] and the computer-generated configurations have been gauged through the Characteristic Crystallographic Element (CCE) norm descriptor as implemented in Simu-D [1].

Please note that the results for the pure monomer system (x = 0) correspond to event-driven MD simulations and the coordinates are rescaled in the [0,1] interval. A simple collission-driven algorithm is utilized as for example the one presented in the Allen-

For more information please see:
[1] P. M. Ramos et al., Crystals 2020, 10, 1008; doi:10.3390/cryst10111008 (-> CCE-norm descriptor)
[2] M. Herranz et al., Int. J. Mol. Sci. 2021, 22, 12464. https://doi.org/10.3390/ijms222212464 (-> Simu-D software)
[3] M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Oxford University Press, 1987 (-> event-driven MD)