@ARTICLE{LeBail2005,
  author = {Le Bail, Armel},
  title = {Inorganic structure prediction with {\it GRINSP}},
  journal = {Journal of Applied Crystallography},
  year = {2005},
  volume = {38},
  pages = {389-395},
  number = {2},
  month = {Apr},
  abstract = {A new computer program is described, GRINSP (geometrically restrained
	inorganic structure prediction), which allows the exploration of
	the possibilities of occurrence of 3-, 4-, 5- and 6-connected three-dimensional
	networks. Hypothetical (as well as known structure) models for binary
	compounds are produced with exclusive connection of polyhedra by
	corners, such as [MX3] triangles in M2X3 formulation, [MX4] tetrahedra
	in MX2 (zeolites or dense SiO2 polymorphs), [MX5] polyhedra in M2X5,
	and finally [MX6] octahedra in MX3 polymorphs. Moreover, hypothetical
	ternary compounds are built up by combinations of either two different
	polyhedra or two different radii for two different cations adopting
	the same coordination. The cost function is based on the agreement
	of the model interatomic distances with ideal distances provided
	by the user. The Monte Carlo algorithm first finds structure candidates
	selected after the verification of the expected geometry, and then
	optimizes the cell parameters and the atomic coordinates. A satellite
	software (GRINS) uses the predicted models and produces the characteristics
	of isostructural compounds which would be obtained by cationic substitutions.
	A huge list of CIF files of hypothetical boron oxide polymorphs (including
	nanotubes), zeolites, aluminium and 3d-element fluorides, fluoroaluminates,
	borosilicates, titanosilicates, gallophosphates etc., is freely available
	at the PCOD (Predicted Crystallography Open Database).},
  doi = {10.1107/S0021889805002384},
  keywords = {xray-crystallography,prediction},
  url = {http://dx.doi.org/10.1107/S0021889805002384}
}