[ase-users] Crystal structure of Bi2S3

[SKLENARD Benoit 242444]

Dear Satish,

You should change your code to:

bi2s3 = crystal(['Bi', 'Bi', 'S', 'S', 'S'], basis=[(0.0164, 0.25,0.67), (0.34,0.25,0.47), (0.05, 0.25, 0.13), (0.38,0.25,0.06), (0.21,0.25,0.81)], spacegroup=62, cellpar=[a, b, c, 90, 90, 90])

or

bi2s3 = crystal('Bi2S3', basis=[(0.0164, 0.25,0.67), (0.34,0.25,0.47), (0.05, 0.25, 0.13), (0.38,0.25,0.06), (0.21,0.25,0.81)], spacegroup=62, cellpar=[a, b, c, 90, 90, 90])

Kind regards,

Dr. Benoît Sklénard
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
Simulation & Modeling Lab

________________________________________
De : ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] de la part de Iyemperumal,       Satish Kumar via ase-users [ase-users at listserv.fysik.dtu.dk]
Envoyé : mardi 30 août 2016 21:06
À : ase-users at listserv.fysik.dtu.dk
Objet : [ase-users] Crystal structure of Bi2S3

Hello


Can someone let me know how to build crystal structure using ase.lattice.spacegroup.crystal for Bi2S3. In crystals with only one basis per species it is straight forward as shown in https://wiki.fysik.dtu.dk/ase/ase/spacegroup/spacegroup.html


I was however not sure of how to build the crystal of bismuthinite, Bi2S3 that contains two bases for Bi1 and Bi2 and three bases for S1, S2, and S3. A relevant mineral database with structural information is http://rruff.geo.arizona.edu/AMS/result.php.

I am sure the following doesn't work but still pasting some code out.


from ase.lattice.spacegroup import crystal

a = 11.305; b = 3.981; c = 11.147

bi2s3 = crystal(['Bi1', 'Bi2', 'S1', 'S2', 'S3'], basis=[(0.0164, 0.25,0.67), (0.34,0.25,0.47), (0.05, 0.25, 0.13), (0.38,0.25,0.06), (0.21,0.25,0.81)], spacegroup=62, cellpar=[a, b, c, 90, 90, 90])

I can obtain the structures from resources like materialsproject.org but I wanted to know if through ASE it is possible.


Thank you.


Best,
Satish