Open cmgtam opened 10 years ago
User input file had all of these elements as substitutional defects, after the initial structure creation. Because these are all created as defects instead of the initial structure, we actually do sort them in MAST with pymatgen's get_sorted_structure, which apparently sorts atoms by electronegativity. See ingredients/pmg_extend/structure_extensions.py, method "induce_defect" which goes to get_sorted_structure()
So that is why Ti would show up before Mn, and Cr would show up after Mn. This issue is yet another compelling argument for resolving Issue #385