[ase-users] problem in read cif files

Zhao Zhijian zhao389 at purdue.edu
Tue Feb 19 19:30:55 CET 2013


Hi,

Recently I tried to read a alpha-al2o3 cif file by ase. Instead of 30 atoms
in the unit cell, I got 42 atoms, with 12 image atoms belonging to the
neighbor unit cell. Could you help me to solve this problem?

Here is my script

from ase.io import *
from ase import Atoms
a = read('Al2O3ACollCode85137.cif')
print a

Attachment is the cif file I tried to read.

Best wishes,

Zhijian Zhao
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