[Wien] chemical bonding

Just to add one more comment on this topic. Bond-valence analysis is very powerful and will also works for other compounds (beyond oxides). It will be more tricky if you have hydrogen-bonds, but also in this case there is possibilities to extract the valence of the metals and ligands form their

[Wien] chemical bonding

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[Wien] Reg: k-point parallel submission of script to the HPC

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