21.15109/CONCORDA/ZDGWFLTemleitner, LaszloLaszloTemleitner0000-0003-3411-9766Wigner Research Centre for PhysicsARP2023ChemistryPhysicsOrientational correlationsMolecular dynamic simulationsSupercritical liquidPlastic crystalFullereneTemleitner, LaszloLaszloTemleitnerWigner Research Centre for Physics2023-09-252023-09-2810.1016/j.molliq.2021.1169163333676511809911458903575010236197061691644696584920123885275859298173481416720587220964739654204513884479170070565791029028429357060032939841987431621265076111942335115381696426507611191433511538237122415057119423351134021376241505711958335113443921624150571195933511345814042415057119593351134128056241505711960335113443183235770071087720292212277882119684810852301751247209561271812810906471747614636024150571191633511343053882415057119183351134936772241505711934335113445938424150571193433511346160162415057119343351134124824241505711934335113440304463309539743653846984text/x-ctext/x-ctext/x-ctext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/x-capplication/x-shtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-capplication/postscriptapplication/postscriptapplication/postscriptapplication/postscripttext/tab-separated-valuesapplication/vnd.openxmlformats-officedocument.spreadsheetml.sheettext/tab-separated-valuesapplication/vnd.openxmlformats-officedocument.spreadsheetml.sheettext/plainapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamtext/plaintext/tab-separated-valuesapplication/vnd.openxmlformats-officedocument.spreadsheetml.sheettext/csvapplication/vnd.openxmlformats-officedocument.spreadsheetml.sheettext/x-c1.0CC BY 4.0Simulated datasets, and source code of the applied programs related to the publication appeared in Journal of Molecular Liquids Volume 341, 1 November 2021, 116916 (https://doi.org/10.1016/j.molliq.2021.116916) <br> <br> The orientational correlation scheme introduced earlier for tetrahedral molecules is extended to being able to classify orientational correlations between pairs of high-symmetry molecules. While in the original algorithm, a given orientation of a pair of tetrahedral molecules is characterized unambiguously by the number of ligand atoms that can be found between two planes that contain each centre and perpendicular to the centre-centre connecting line, in the generalized algorithm, the planes are replaced by cones, whose apex angles are set according to the symmetry of each molecule. To demonstrate the method's applicability, the octahedral-shaped SF6 molecule is studied in a wide range of phases (gaseous, supercritical fluid, liquid and plastic crystalline) using classical molecular dynamics. By analyzing the orientational correlations, a close-contact region in the first coordination shell and a medium-range order behaviour are identified in the non-crystalline phases. While the former is invariant to changes in the density, the latter showed longer-ranged correlations as density is raised. In the plastic crystalline state, fluorine atoms are oriented along the lattice directions with higher probability. To test the method for icosahedral symmetries, the crystalline structures of room temperature C60 are generated by three sets of potentials that produce different local arrangements. The novel analysis provided quantitative results on preferred arrangements.National Research, Development and Innovation Office(NKFIH)KH130425