xyz
What is a .xyz file?
chemical/x-xyz
The XYZ format is the simplest way to write a molecular geometry: a first line giving the atom count, a free-form comment line, and then one line per atom with an element symbol and Cartesian x, y, and z coordinates in ångströms. It records no bonds, charges, or connectivity. Multi-frame files simply concatenate blocks, which is how trajectories are stored.
How to use a .xyz file
Use an example .xyz file to test molecular viewers, format converters, and trajectory readers, checking that the declared atom count matches the block, that the comment line is not mistaken for data, and that concatenated frames are split correctly.
Download example .xyz files
- Ethanol — XYZ Cartesian Coordinates (.xyz)The same ethanol geometry in XYZ format: an atom count, a free-text comment line and one line of element and coordinates per atom. XYZ carries no connectivity at all, so converting to it from the molfile is a lossy operation that this pair makes measurable.
- Ethanol Rotation — Multi-Frame XYZ Trajectory (.xyz)Five concatenated XYZ frames of the same ethanol molecule rotated rigidly about z in 15-degree steps, which keeps every interatomic distance constant. Frames are separated only by the next atom-count line, so a reader that expects a blank-line delimiter stops after frame one.