There is an example of hcp Cd at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08314.html
As seen, spacegroup 194 should be selected in StructGen. The lattice
parameters are entered:
a = 5.63 bohr, b = 5.63 bohr, c = 10.61 bohr
alpha = 90, beta = 90, gamma = 120
The nonequivalent atomic position(s) are entered:
Cd X=0.33333333 Y=0.66666667 Z=0.25000000
Of note, a common user mistake occurs for fractions. For example for
2/3, it should not be entered as 0.666 with only 3 positions after the
decimal, but entered instead as 2/3 so that StructGen sets it out to the
full number of positions (i.e., 0.66666667)
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07800.html].
On 5/4/2014 12:09 PM, jhir...@ucsd.edu wrote:
Please excuse the elementary question, I'm having trouble with StructGen
What's the StructGen input for an hcp crystai?
Thank you!
Jorge Hirsch
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