JDFTx  1.2.1
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xyzToIonpos

    Convert an xyz format file (cartesian Angstrom) to JDFTx ionpos (cartesian Bohrs).

       Usage: xyzToIonpos <xyzFile> [<centerBbox>=yes|no]

    NOTE: be sure to include command "coords-type cartesian" in the input file!

    Additionally, the maximum extents in each dimension will be output to stderr,
    to guide the selection of supercell dimensions.

    Optionally, if centerBbox=yes, the atoms will be shifted so that their bounding
    box is centered on the origin (convenient when using coulomb-truncation-embed)