[ase-users] adding tags to bulk crystals

[Lars Grabow]

Hi,

for personal convenience when working with ZSM-5 structures, I would like to tag all the T-sites (positions of Si/Al sites), with T1, T2, etc. There's a total of 12 crystallographically different T-sites and I'm building ZSM 5 with the following script which gives me a total of 96 T sites (multiplicity of 8). What's the best way to tag these sites? Ideally, I'd like to include another keyword in the 'crystal' module to which I'd supply a list of tags. Like crystal(['O']*26+['Si']*12, tags = ['0']*26+['T1','T2','T3',...], basis=[...]

Otherwise, can I assume that the list of atoms is repeated in the same order and do the tagging afterwards? Is there a better way?

Thanks a lot!
Lars 

from ase import *
from ase.lattice.spacegroup import crystal

x = [20.09, 19.738, 13.142]
a = x[0]
b = x[1]
c = x[2]

mfi=crystal(['O']*26+['Si']*12, basis=[
             (0.5012, 0.0699, 0.7018),
             (0.3875, 0.0743, 0.8008),
             (0.3995, 0.1366, 0.6251),
             (0.3972, 0.0034, 0.6326),
             (0.329, 0.0385, 0.9722),
             (0.3297, 0.9555, 0.8155),
             (0.2571, 0.0663, 0.8106),
             (0.291, 0.1296, 0.106),
             (0.2034, 0.0455, 0.0275),
             (0.2936, 0.001, 0.1564),
             (0.1075, 0.1265, 0.0883),
             (0.0846, 0.037, 0.9443),
             (0.1301, 0.0781, 0.767),
             (0.0728, 0.9589, 0.7832),
             (0.2201, 0.1313, 0.6456),
             (0.4911, 0.8548, 0.7169),
             (0.3681, 0.8311, 0.7743),
             (0.4263, 0.75, 0.6431),
             (0.3217, 0.8611, 0.9561),
             (0.241, 0.8582, 0.799),
             (0.2943, 0.75, 0.0579),
             (0.1976, 0.8313, 0.0003),
             (0.0948, 0.75, 0.0205),
             (0.0809, 0.867, 0.9275),
             (0.1177, 0.837, 0.7406),
             (0.2116, 0.75, 0.6913),
             (0.4214, 0.0711, 0.6898),
             (0.3259, 0.0336, 0.85),
             (0.2792, 0.0536, 0.0655),
             (0.1246, 0.0514, 0.0481),
             (0.0721, 0.036, 0.8233),
             (0.2034, 0.0687, 0.7197),
             (0.4195, 0.8274, 0.6805),
             (0.3152, 0.8765, 0.8361),
             (0.2733, 0.8278, 0.0402),
             (0.1185, 0.8279, 0.0183),
             (0.0657, 0.8794, 0.8087),
             (0.1947, 0.8288, 0.7092)],
             spacegroup=62, cellpar=[a, b, c, 90, 90, 90],primitive_cell=False)

view(mfi)




-------------------------------------------------------------------------------------------------------------
Lars C. Grabow
Assistant Professor of Chemical and Biomolecular Engineering
University of Houston
S341 Engineering Building 1
Houston, TX 77204-4004
email: grabow at uh.edu			web: http://www.chee.uh.edu/faculty/grabow
phone: (+1) 713-743-9899		fax: (+1) 713-743-4323



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20110919/8a095f2b/attachment.html>