Digital supplementary for article "Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts"
Author: Adrian Frandsen

This electronic supplementary material is provided in the spirit of transparency.

It includes two folders and a spreadsheet.

The spreadsheet shows the calculation of all binding energies presented (as well as directly supplying all DFT energies).

The structures folder is filled with the relaxed structures 
used in this work in .txt file format as output by gpaw. 
They are named according to the naming scheme presented in the paper,
with numbers indicating oxygen vacancies.

The scripts folder contains five scripts:
- Two calculator scripts used to relax structures and find the
energy (one spinpolarized calculator for the RuNi system and
 one non-spinpolarized for the RuTi system). (Ni-calc.py and calc_Ti.py)
- One script for the creation of volcano plots. (volcanopaths.py)
- One script for the surface modelling of the RuNiO2 system (localarrangement.py). This script outputs 
two numpy database files to be used for plotting (3clusterdata.npy , planeData.npy).
- One script for plotting of the surface model (activesitedensity.py).