Ca.library.meam

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This is one of the potential files. This specifies the parameters relating to pure element of Calcium. It is also possible to have parameters of other pure elements. That way you can have one library.meam file for all alloy potentials and have different files for parameters describing pair interactions between different elements.


#meam data Calcium
# elt        lat     z       ielement     atwt
# alpha      b0      b1      b2           b3      alat    esub    asub
# t0         t1              t2           t3              rozero  ibar
'Ca'         fcc     12      20           40.078
4.7          2.2     0.01    1.0          1.0     5.58    1.84    1.0
1.0          12.0            0.3          2.0             1.0     0

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