atat-mirror/data/sqsdb/PYRITE_C2/notes.txt

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2023-08-31 20:30:18 +02:00
Each S is bonded to 3 Fe and 1 S. The S-S distance is
||[x,x,x] - [1-x,1-x,1-x]||.
The Fe-S distance is
||[x-1/2,x-1/2,x]||.
Assume all bond lengths are equal.
3*(2x-1)^2 = 2*(x-1/2)^2 + x^2
18x^2-20x+5 = 0
x = [10-sqrt(10)]/18
= 0.37987