How to exactly center one molecule in the center of a cell?

Hello everyone!

I am creating a matrix of liquid metal with a single molecule of CO2 in the middle, but cannot exactly center it in the supercell. Any suggestions on doing that other than manually?

Thank you!

For it to be a liquid, wouldn’t it need to be isotropic?

There are a few ways to position the CO2. Probably the easiest would be to use the Coordinate Editor or Atom Properties and change the XYZ coordinates of the carbon accordingly (e.g., 1/2 of the lattice vectors) and the oxygen atoms as needed (e.g, along the x, y, or z axes)

You can also select the CO2 and use the translate dialog in the manipulate tool.