Symmetry-mode decompositions
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Method 4: Mode decomposition of a distorted structure
import lamno3-magchild.cif
POSCAR for lamno3-magchild.cif
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| lamno3-magchild
1.0
5.7461000000 0.0000000000 0.0000000000
0.0000000000 7.6637000000 0.0000000000
0.0000000000 0.0000000000 5.5333000000
La Mn O
4 4 12
Direct
0.051300000 0.250000000 0.990499973
0.551299989 0.250000000 0.509500027
0.948700011 0.750000000 0.009500000
0.448700011 0.750000000 0.490500003
0.000000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.000000000
0.484899998 0.250000000 0.077699997
0.984899998 0.250000000 0.422300011
0.515100002 0.750000000 0.922299981
0.015100002 0.750000000 0.577700019
0.308499992 0.040800001 0.722700000
0.808499992 0.459199995 0.777300000
0.691500008 0.540799975 0.277300000
0.191500008 0.959200025 0.222700000
0.691500008 0.959200025 0.277300000
0.191500008 0.540799975 0.222700000
0.308499992 0.459199995 0.722700000
0.808499992 0.040800001 0.777300000
|
proceed to next page (basis):
Select from a list of probable bases: {(1,0,-1),(0,2,0),(1,0,1)}
Set the supercell basis, Supercell origin, atom matching (by default at first trial)