Showing local structure around atoms

To show six close neighbouring atoms around atom 1 run:



In [ ]:

    
st = calc['example'].end

st.write_xyz(analysis = 'imp_surrounding', show_around = 1, nnumber = 6)

if you need only specific atoms add only_elements = [z1, z2, ...], where z1, z2, ... are atomic numbers

List of neibouring atoms:



In [1]:

    
st.nn(21, 5) # show list of 5 closest neigbouring atoms around atom 21









    



---------------------------------------------------------------------------
NameError                                 Traceback (most recent call last)
<ipython-input-1-48a15c971310> in <module>()
----> 1 st.nn(21, 5) # show list of 5 closest neigbouring atoms around atom 21

NameError: name 'st' is not defined