Data package: Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations

This data package accompanies the paper "Determining fluid-crystal phase boundaries for a binary hard-sphere mixture using direct-coexistence simulations". It provides all resources necessary to reproduce the results and analyses presented in the study of a binary hard-sphere system with size ratio q = 0.58. Package structure [ANALYSIS] :Contains Mathematica notebooks used for free-energy calculations and for locating the fluid–crystal phase boundaries [CODES]: Contains scripts used to measure equations of state (EOS) for the four crystalline phases considered in this work, codes to determine the equilibrium lattice-constant ratio of the AB2 crystal, and codes to perform direct-coexistence simulations. [DATA_ANALYZED]: Contains phase boundaries obtained via free-energy calculations and direct-coexistence methods, as well as the phase boundaries obatined from the paper: "Eldridge, M. D., Madden, P. A., & Frenkel, D. (1993). Entropy-driven formation of a superlattice in a hard-sphere binary mixture. Nature, 365(6441), 35-37." [DATA_RAW]: Contains all raw simulation data generated in this work, including pressure and composition measurements from direct-coexistence simulations, equations of state for the fluid and crystalline phases, and data used to determine the equilibrium lattice-constant ratio of the AB2 crystal. [FIGURES]: All figures from the paper, along with analysis notebooks, and supporting data for figure generation. Each directory contains a READ_ME.txt file that describes the content of the directory.