

"Samuel B." <stb### [at] hotmailcom> wrote:
All my attempts have failed. There is probably a basic solution
> > > and I'm just overcomplicating things...
Doesn't seem that way. Having never done any of this type of work, in my
ignorance, I believe I was initially suggesting an overly simplistic approach.
OK, here's the deal.
from: https://en.wikipedia.org/wiki/Miller_index
.... a family of lattice planes is determined by three integers h, k, and
ℓ, the Miller indices. They are written (hkℓ), and denote the family
of planes orthogonal to hb1 + kb2 +lb3, where bi are the basis of the reciprocal
lattice vectors....
from which I can see that the key part is incorporated by reference at
https://en.wikipedia.org/wiki/Reciprocal_lattice
The reciprocal lattice is the set of all vectors Gm, that are wavevectors of
plane waves in the Fourier series of a spatial function which periodicity is the
same as that of a direct lattice Rn
So:
The guy you want to talk to is Michael Joseph Waters  a postdoctoral researcher
in Xray crystallography at Northwestern. Nice guy  we emailed back and forth
a while back.
"NiO is a odd material, it's antiferromagnetic so there are alternating planes
of spin up and spin down electrons. If you learn Miller indices, these are on
(111) planes."
Also:
https://ciderware.blogspot.com/2016/08/gettingisosurfacesfromdatagridinto.html
Find his contact info here:
https://mtd.mccormick.northwestern.edu/group/
He's likely a busy guy, but he may have some advice on how to approach
unraveling this all. I'm guessing it might take a 3rd party software package 
or maybe not, if we can use the FFT that I coded up a while back.
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