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javachemistry

Units of JMol XYZ

XYZ files specify atoms and their cartesian coordinates.

Example XYZ file:

[Number of atoms]
Comment
[Chemical symbol] [X] [Y] [Z]

I was wondering what the units used were in JMol (i.e., Angstroms or Bohr radii)

Solution

  • What are the units used in JMol (Angstroms or Bohr radii)?

    The units are generally in ångströms

    XYZ file format

    The XYZ file format is a chemical file format. There is no formal standard and several variations exist, but a typical XYZ format specifies the molecule geometry by giving the number of atoms with Cartesian coordinates that will be read on the first line, a comment on the second, and the lines of atomic coordinates in the following lines.

    The file format is used in computational chemistry programs for importing and exporting geometries.

    The units are generally in ångströms.

    Source XYZ file format