build a cubic crystal

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1

Dear Andrew Jewett

Thanks for your attention and your answer.
The Avogadro is a software to building a molecule and crystal in pdb or xyz format.
I have built the Al2O3 crystal in xyz format by replicated (supper cell) the Al2O3 conventional unit cell and then I achieve a file like pic 1 & 2.
but because of I need a cubic Al2O3 crystal, I have deleted the extra atoms of my xyz file to create the cubic crystal like pic 3.
By deleting the extra atoms, I can create a Al2O3 cubic crystal by terminated to Al atoms or to oxygen atoms, but the results of simulation (stiffness coefficient) are different for this tow cases.
for this reason, I prefer to create a cubic Al2O3 crystal without deleting the atoms.
I hope I have clarified my question.

Thanks

1.jpg

2.jpg

3.jpg

2

Dear Andrew Jewett

Thanks for your attention and your answer.
The Avogadro is a software to building a molecule and crystal in pdb or xyz format.
I have built the Al2O3 crystal in xyz format by replicated (supper cell) the Al2O3 conventional unit cell and then I achieve a file like pic 1.
but because of I need a cubic Al2O3 crystal, I have deleted the extra atoms of my xyz file to create the cubic crystal like pic 3.
By deleting the extra atoms, I can create a Al2O3 cubic crystal by terminated to Al atoms or to oxygen atoms, but the results of simulation (stiffness coefficient) are different for this tow cases.
for this reason, I prefer to create a cubic Al2O3 crystal without deleting the atoms.
I hope I have clarified my question.

Thanks

1.jpg

3.jpg