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License: MIT License
Python package to analyse the structural dynamics of perovskites
License: MIT License
Hi developers of PDynA,
Recently I saw this code on arxiv and I thought this code was very useful. I tried to use this code analyze my trajectories which composed of FAPbI and water. However I found that this code seems only support several elements mainly perovskite.
def __post_init__(self):
Xsite_species = ['Cl','Br','I'] # update if needed
Bsite_species = ['Pb','Sn'] # update if needed
known_elem = ("I", "Br", "Cl", "Pb", "C", "H", "N", "Cs")
As a result, I could not analyze the tilting of FA or octahedral. I want to know that is there any solution to solve this problem, i.e. parse the perovskite part to analyze. Since many research with MD simulation do not only contain perovskite also other elements.
Thanks in advance.
Regards.
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