createUniqueElement(self,
element,
mag)
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Fill self.data dict. Keys of the self.data are elements. Values are
dicts with magnetization as key and unique element as value. Unique
element is just the atomic symbol plus (if element has more than one
magnetization value) a unique integer. Example: {'C': {0.0: 'C'}, 'H':
{0.0: 'H', 0.1: 'H1'}}
self.species is a dict where unique elements are keys and elements are
values. Example (based on the example above): {'C': 'C', 'H': 'H', 'H1':
'H'}
- Parameters:
element (str) - Element
mag (float) - Starting magnetization
- Returns: str
- Unique element
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