Talk:Fractional coordinates
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I don't think that this article is written in an appropriate style for non-experts. I know there's a rule about this somewhere, but I never do anything but extremely minor edits, so I'm unsure about how to go about fixing this. Also, while an expert in Chemistry or Physics might be of some kind of help, this particular topic is more the realm of materials science and/or mineralogy/crystallography. If anybody with more experience is willing to guide me a bit, mention it on my user/talk page and I'll see about taking up the task of fixing it up for those of us who don't live and breathe numbers. --Cronanius (talk)—Precedingundated comment added00:23, 12 March 2017 (UTC)[reply]
Serious errors - the matrix that is provided is not correct, it should be the transpose of given matrix. I think this should be pointed out.— Precedingunsigned comment added by18.82.7.55 (talk)22:26, 19 June 2012 (UTC)[reply]
The matrices are correct; but not the matrix that is given on the cited angelfire.com page even though the way of derivation that is given there is correct. there only the ab prefactor of one term of c3 has to be removed. possible citation for the correct matrix: Mathematical techniques in crystallography and material science / Edward Prince / Springer 1994 (see chapter "metric tensor").the definitions of the cited angelfire page are equal to the definitions here, there is just one error in calculus.
by the way: no chemist is needed here. every scientist can proof these matrices to be correct.
For whatever it is worth, I can also confirm that the transformations here are correct. I just got done coding this upfor the Psi4 electronic structure package and they work like a charm.— Precedingunsigned comment added by130.207.37.137 (talk)21:20, 3 June 2015 (UTC)[reply]
129.69.120.176 (talk)—Precedingundated comment added08:41, 19 September 2013 (UTC)[reply]
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— Precedingunsigned comment added byNabla sq (talk •contribs)09:37, 11 February 2025 (UTC)[reply]
Dear Wikipedia,
Max Planck Institute for Chemical Physics of Solids post-doctoral scientist here. The h matrices (unit cell tensor) in the section "Transformations using the cell tensor" must all be transposed.I wrote this proof, which can be directly tested in Matlab (copy, paste and run):(I also took an image of the input and output side-by-side, so no need to run it) :-)— Precedingunsigned comment added byNabla sq (talk •contribs)09:39, 11 February 2025 (UTC)[reply]
% Define symbolic variablessyms ax ay az bx by bz cx cy cz
% Unit cell tensor (lattice vectors a, b and c as rows):
h = [ax ay az
bx by bz cx cy cz]
% Fractional coordinates as rows:
f = [1 0 0
0 1 0 0 0 1 1 1 0 1 0 1 0 1 1 1 1 1]
% Real coordinates as rows:
r = f*h % Eq.1
% Then:
% Fractional coordinates as rows (from Eq.1):
f = simplify(r*h^-1) % Which is correct
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Therefore:
% Real coordinates as columns (from Eq.1):
rT = h.'*f.' % Eq.2
% Then:
% Fractional coordinates as columns (from Eq.2):
fT = simplify(h.'^-1*rT) % Which is correct
% Conclusion: Wikipedia is mistaken % h in their article must contain column lattice vectors, not rows% h in their article must be transposed141.5.15.12 (talk)09:24, 11 February 2025 (UTC)[reply]
