How to access an atom in a phase - lanl/MILK GitHub Wiki

While e.g. cell parameters of a phase can be addressed by sobj identifiers, e.g.

editor.fix(key='_cell_',sobj='Uranium-alpha')

for atoms of a phase another level of subordinate objects has to be addressed. This can be done by specifying two keywords in the sobj clause, e.g. to address the hydrogen atom in a ZrH2 phase called "Zirconium hydride (1/2)" one can use

editor.free(key='_atom_site_occupancy' , sobj="hydride H1")

This of course only works if there is no additional phase with the term "hydride" in the phase name and an atom identified as "H1". As always, test your code and make sure no other atoms are affected.