"Samuel B." <stb### [at] hotmailcom> wrote:
All my attempts have failed. There is probably a basic solution
> > > and I'm just over-complicating 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 X-ray 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/getting-isosurfaces-from-data-grid-into.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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