XYZ file format
|Internet media type||
|Type of format||chemical 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. Some variations include using atomic numbers instead of atomic symbols, or skipping the comment line. Files using the XYZ format conventionally have the
The formatting of the .xyz file format is as follows:
<number of atoms> comment line <element> <X> <Y> <Z> ...
The methane molecule can be described in the XYZ format by the followings:
5 methane molecule (in ångströms) C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.089000 H 1.026719 0.000000 -0.363000 H -0.513360 -0.889165 -0.363000 H -0.513360 0.889165 -0.363000
<number of atoms> comment line atom_symbol11 x-coord11 y-coord11 z-coord11 atom_symbol12 x-coord12 y-coord11 z-coord12 ... atom_symbol1n x-coord1n y-coord1n z-coord1n <number of atoms> comment line atom_symbol21 x-coord21 y-coord21 z-coord21 atom_symbol22 x-coord22 y-coord21 z-coord22 ... atom_symbol2n x-coord2n y-coord2n z-coord2n . . . <number of atoms> comment line atom_symbolm1 x-coordm1 y-coordm1 z-coordm1 atom_symbolm2 x-coordm2 y-coordm1 z-coordm2 ...
atom_symbolmn x-coordmn y-coordmn z-coordmn
Note that the xyz standard does not require that the number or chemical nature of atoms should be the same at subsequent snapshots, which allows for atoms disappearing from or coming into the field of view during the animation.
- "The XYZ file specification". OpenBabel.