Conversion of notional to frational coordinates for unit cells?
- From: "E.L. Willighagen" <egonw &$at$&
sci.kun.nl>
- Subject: Conversion of notional to frational coordinates for unit
cells?
- Date: Mon, 15 Apr 2002 18:36:22 +0200
Hello all,
I have a question about the conversion of notional coordinates of unit cells
to fractional coordinates. I found on ccl.net [1] the mathematics (Eq. 6.1) ,
but they seem wrong. I did a test for a unit cell (a=b=c=1,
alpha=beta=gamma=90) and the b-vector becomes [0 1 1] instead of [0 1 0] in
fractional coordinates.
It seems that element (3,2) is wrong and that it should be:
c*(sin(alpha) - SIN(beta)*SIN(gamma))/sin(gamma)
Is this correct? (I cannot find it anywhere, and am not that much into
crystallography...)
Egon
1. http://server.ccl.net/cca/documents/molecular-modeling/node4.html