Can anyone please help me transform $\ce{LiCoO2}$ hexagonal cell ($a \times a \times c$) to orthorhombic cell ($a \times a \sqrt{3} \times 1$) and hexagonal cell ($a \sqrt{3} \times a \sqrt{3}\times 1$)?
1 Answer
structure 1
Method affine transformation of simulation box after replicating in X and Y in ovito
OUTPUT: POSCAR
POSCAR file written by OVITO
1.0
2.8428978920 0.0000000000 0.0000000000
0.0000000000 4.9240398407 0.0000000000
0.0000000000 0.0000000000 14.1456146240
Li Co O
6 6 12
Direct
0.000000000 0.000000000 0.000000000
0.500000461 0.166666663 0.333332985
0.000000000 0.333333809 0.666666981
-0.000000000 0.666667086 0.333332985
0.499999958 0.500000436 0.000000000
0.499999455 0.833334173 0.666666981
0.000000000 0.333333809 0.166666998
-0.000000000 -0.000000000 0.500000000
0.500000461 0.166666663 0.833333019
0.000000000 0.666667086 0.833333019
0.499999455 0.833334173 0.166666998
0.499999958 0.500000436 0.500000000
-0.000000000 -0.000000000 0.239586996
0.500000461 0.166666663 0.093745997
0.500000461 0.166666663 0.572920049
-0.000000000 0.333333809 0.427080019
-0.000000000 0.333333809 0.906254011
-0.000000000 -0.000000000 0.760412970
0.000000000 0.666667086 0.093745997
-0.000000000 0.666667086 0.572920049
0.499999958 0.500000436 0.239586996
0.499999455 0.833334173 0.427080019
0.499999455 0.833334173 0.906254011
0.499999958 0.500000436 0.760412970
structure2
Method affine transformation of simulation box after replicating in X and Y in ovito
OUTPUT: POSCAR
POSCAR file written by OVITO
1.0
4.9240450859 0.0000000000 0.0000000000
2.4620173651 4.2643450666 0.0000000000
0.0000000000 0.0000000000 14.1456146240
Li Co O
9 9 18
Direct
0.000000000 0.000000000 0.000000000
0.333333430 -0.000000000 0.333332985
-0.000000007 0.333333975 0.666666981
-0.000000018 0.666666944 0.333332985
0.666665892 -0.000000000 0.666666981
0.333333114 0.333333891 0.000000000
0.666666524 0.333333835 0.333332985
0.333332722 0.666667838 0.666666981
0.666666229 0.666667782 0.000000000
-0.000000007 0.333333975 0.166666998
-0.000000000 -0.000000000 0.500000000
0.333333430 -0.000000000 0.833333019
-0.000000018 0.666666944 0.833333019
0.666665892 -0.000000000 0.166666998
0.333332722 0.666667838 0.166666998
0.333333114 0.333333891 0.500000000
0.666666524 0.333333835 0.833333019
0.666666229 0.666667782 0.500000000
0.000000000 -0.000000000 0.239586996
0.333333430 -0.000000000 0.093745997
0.333333430 -0.000000000 0.572920049
-0.000000007 0.333333975 0.427080019
-0.000000007 0.333333975 0.906254011
-0.000000000 0.000000000 0.760412970
-0.000000018 0.666666944 0.093745997
-0.000000018 0.666666944 0.572920049
0.666665892 -0.000000000 0.427080019
0.666665892 -0.000000000 0.906254011
0.333333114 0.333333891 0.239586996
0.666666524 0.333333835 0.093745997
0.666666524 0.333333835 0.572920049
0.333332722 0.666667838 0.427080019
0.333332722 0.666667838 0.906254011
0.333333114 0.333333891 0.760412970
0.666666229 0.666667782 0.239586996
0.666666229 0.666667782 0.760412970
Load POSCAR > show periodic image > affine transformation > manual selection > delete selected atoms >export as POSCAR
NOTE: During delete of extra atom outside simulation box don't include periodically equivalent atoms in boundaries
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$\begingroup$ I just downloaded version 3.6 on my macbook and I could not find periodic image and manual selection $\endgroup$ Dec 22, 2021 at 0:40
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Edit -> Edit Data -> Unit cell
option? From there you can change the unit cell as far as I know. $\endgroup$