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OS: Linux, Windows, Mac

License: Freeware

The FOX program (for Linux, MacOS X and windows) was made for the ab initio crystal structure solution from diffraction data (mostly powder diffraction data). Its most interesting features for ab initio structure determination are:

a versatile description of the crystal contents: either isolated atoms , molecules described using a bond length, bond angles and dihedral angles, and polyhedra for inorganic compounds. You can describe your structure by using any combination of groups of atoms, using a chemist's or crystallographer knowledge about the connectivity in your sample to constrain possible solutions..

an automatic correction for special positions and shared atoms between polyhedra, suitable for global optimization algorithms.

the ability to use simultaneously multiple powder patterns (X-rays, neutrons), as well as single crystal data (e.g. extracted from a powder pattern)

smart global optimization algorithms which can get out of false minima.

a graphical interface (see the screenshots) with a 3D crystal structure view, with live updates during the optimization process.

So, if you:
have an unknown compound but with (approximately) known composition.
have a powder pattern (X-Ray or neutron or both), which you have already indexed (with the refined unit cell), and for which you have some idea of the possible spacegroup(s) (using systematic extinctions).
would like to solve the structure (i.e. find the atom -or group of atoms- positions, before refining them with another package).

Then Fox can help you.