﻿Instructions on how to access folders and files
Data Archive corresponds to Publication: 
"Fine-Tuning of Colloidal Polymer Crystals by Molecular Simulation"
Miguel Herranz, Clara Pedrosa, Daniel Martínez-Fernández, Katerina Foteinopoulou, Nikos Ch. Karayiannis* and Manuel Laso*
(submitted to Phys. Rev. E, 2023)
*n.karayiannis@upm.es (ISOM&ETSII, UPM, Madrid, Spain)
*manuel.laso@upm.es (ISOM&ETSII, UPM, Madrid, Spain)

Preprint available in:
https://arxiv.org/abs/2305.04902

the included data files correspond to the crystallographic analysis on the last recorded configuration of the constant-volume MC simulations for 3D systems (in the bulk, under periodic boundary conditions) and they have the following format: 
CCE_NVT_m1.2_sX.XX.dat

where:
m1.2 means that the attraction intensity of the square well potential is fixed to the value of epsilon = 1.2 for all simulations, and
X.XX corresponds to the attraction range (sigma_2). Sigma_2 spans the range [1.10, 2.00] in increments of 0.01.  

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, cluster ID, HCP (CCE), FCC (CCE), FIV (CCE), HEX (CCE), BCC (CCE)

For more information please see:
CCE-norm descriptor -> P. M. Ramos et al., Crystals 2020, 10, 1008; doi:10.3390/cryst10111008
Simu-D software -> M. Herranz et al., Int. J. Mol. Sci. 2021, 22, 12464; doi:10.3390/ijms222212464