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get_species() 'error'? #1
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Hi! Technically, the correct answer for species in both cases should be OrderedDict([('Yb', '1'), ('TiO3', '1')]) and OrderedDict([('Yb', '1'), ('MnO3', '1')]). Because TiO3 and MnO3 are both anions. OrderedDict([('Yb', '1'), ('Ti','1'), ('O','3')]) and OrderedDict([('Yb', '1'), ('Mn', '1'), ('O', '3')]) should be the output "elements". |
Thanks Olga. Made it work by commenting the oxide species. |
If you run
the output of |
mp.get_species('YbTiO3') gives:
OrderedDict([('Yb', '1'), ('TiO3', '1')])
instead of :
OrderedDict([('Yb', '1'), ('Ti','1'), ('O','3')])
whereas
mp.get_species('YbMnO3') gives:
OrderedDict([('Yb', '1'), ('Mn', '1'), ('O', '3')])
This happens in the case of a few elements. Is there a workaround for this issue?
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