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View Code? Open in Web Editor NEWEnumerate derivative structures
Home Page: https://lan496.github.io/dsenum/
License: MIT License
Enumerate derivative structures
Home Page: https://lan496.github.io/dsenum/
License: MIT License
The term "sublattice" is more appropriate with crystallography.
check fig2 and fig11 in [1]
最初にk^n通りの色塗りを列挙する部分がどう考えても頭悪い。
I enumerate hcp derivative structure with num_type=2, index=4.
By using pymatgen.analysis.structure_mathcher.StructureMatcher, I have 131 distinct structures out of 163 structures, which is generated by this code.
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