Instructions on how to access folders and files

Data Archive corresponds to Publications: 
"Polymorphism and Perfection in Crystallization of Hard Sphere Polymers"
Miguel Herranz, Katerina Foteinopoulou, Nikos Ch. Karayiannis* and Manuel Laso*
Polymers 14, 4435 (2022); DOI: https://doi.org/10.3390/polym14204435
&
"Polymorph Stability and Free Energy of Crystallization of Freely-Jointed Polymers of Hard Spheres"
Miguel Herranz, Javier Benito, Katerina Foteinopoulou, Nikos Ch. Karayiannis* and Manuel Laso*
(manuscript under review, 2023)

*n.karayiannis@upm.es (ISOM&ETSII, UPM, Madrid, Spain); manuel.laso@upm.es (ISOM&ETSII, UPM, Madrid, Spain)

Data files are included as obtained from the crystallographic analysis based on the CCE-norm descriptor from snapshot of a MC trajectory. 
Number of chains = 54
Average number of spheres per chain = 1000
Packing density = 0.56
1 frame = 10^10 MC steps.

CCE_dataXXX.dat
where XXX is the file index. The included data files cover the whole set of frames. 
For example file "CCE_data140" corresponds to the snapshot at the end of the MC simulation (1.4 x 10^12 MC steps)

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)

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. https://doi.org/10.3390/ijms222212464