title: Theoretical prediction of a crystal structure.
abstract: The diffusion equation method of global minimization is applied to compute the crystal structure of S6, with no a priori knowledge about the system. The experimental lattice parameters and positions and orientations of the molecules in the unit cell are predicted correctly.
authors.affiliation: Baker Laboratory of Chemistry, Cornell University, Ithaca, NY 14853-1301, USA.
authors.forename: R J
authors.initials: RJ
authors.lastname: Wawak
authors.forename: K D
authors.initials: KD
authors.lastname: Gibson
authors.forename: A
authors.initials: A
authors.lastname: Liwo
authors.forename: H A
authors.initials: HA
authors.lastname: Scheraga