# Input and outputs for the dissolution of terrace, edge, kink, and adatoms from Au20Pd80 binary alloys 
# by using diferent binary alloy surfaces (111, e-100, 211, and kink)
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Here you will find the following four folders: /terrace, /edge, /kink, /ad and the script to reproduce Fig. 5
Each folder has the scripts to replicate the DFT simulations. 
For example (edge atoms):
 1. To generate the random structures without the edge atom in Au20Pd80 alloys, go to the following 
    path: /edge/scripts/m_alloy
 2. To generate the structures with Au and Pd in the edge position, go to the following 
    path: /edge/scripts/m_e (m = au or pd)

The inputs and outputs for the optimized Au20Pd80 binary alloys structure without the edge atom are 
in the following path: /edge/alloy# (# = number of structure)

The inputs and outputs for the optimized structures with Au or Pd in the edge position are inside of 
each alloy folder, e.g., /edge/alloy#/m_e# (m = au or pd)

If you only wanna reproduce Fig. 5, then run the following script: python3.10 Fig5.py which takes the optimized 
structure from the databases 

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The optimized bulk structures for each metal can be found in the /bulk folder
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