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fix ordering of shortnames and names
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dbkchu committed Jun 7, 2024
1 parent 6e5bb9c commit dee1d0c
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion molSimplify/Classes/globalvars.py
Original file line number Diff line number Diff line change
Expand Up @@ -600,7 +600,7 @@ def __init__(self):
# Default geometries for each coordination number if none specified
self.defaultgeometry = {8: ('sqap', 'square_antiprismatic'), 7: ('pbp', 'pentagonal_bipyramidal'),
6: ('oct', 'octahedral'), 5: ('tbp', 'trigonal bipyramidal'), 4: ('thd', 'tetrahedral'),
3: ('trigonal planar', 'tpl'), 2: ('linear', 'li'), 1: ('one', 'one')}
3: ('tpl', 'trigonal planar'), 2: ('li', 'linear'), 1: ('one', 'one')}
# Default oxidation states for elements
self.defaultoxstate = {
'au': 'I', 'gold': 'I', 'scandium': 'III', 'sc': 'III', 'ti': 'IV', 'titanium': 'IV'}
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