XYZ File – What is .xyz file and how to open it?

Definition and Usage

An XYZ file is a text file that stores the coordinates of atoms in a molecule. It is a simple format that is commonly used in computational chemistry and molecular modeling. Each line in the file represents an atom, with the first line containing the number of atoms in the molecule. The following lines contain the atomic symbol, the x, y, and z coordinates of the atom, and an optional charge or spin value. XYZ files are often used as input for computational chemistry programs, such as Gaussian and GAMESS.

Additional Information

The format of an XYZ file is as follows:


Number of atoms
Atomic symbol 1 x1 y1 z1 [charge or spin]
Atomic symbol 2 x2 y2 z2 [charge or spin]
...
Atomic symbol N xN yN zN [charge or spin]


The x, y, and z coordinates are typically in Angstroms. The charge or spin value is optional and is typically used for systems with non-integer charges or spins. XYZ files can be created using a variety of software programs, including molecular visualization programs such as VMD and PyMOL.

XYZ File Format

XYZ files are text files that store the coordinates of atoms in a molecule. Each line represents an atom, and contains three numbers representing the x, y, and z coordinates of the atom. The first line of the file contains the number of atoms in the molecule, and subsequent lines contain the coordinates of each atom.

XYZ files are commonly used to represent molecules in computational chemistry and molecular modeling software. They are a simple and easy-to-read format, and can be easily imported and exported by most software programs.

Opening XYZ Files

There are several ways to open XYZ files. One common method is to use a text editor, such as Notepad++ or Sublime Text. These editors can be used to view and edit the contents of the XYZ file. Another method is to use a molecular visualization software program, such as Avogadro or VMD. These programs can be used to visualize the molecule in 3D, and can also be used to perform calculations on the molecule.

In addition to the methods described above, there are also several online tools that can be used to open XYZ files. These tools typically allow users to upload an XYZ file and view the molecule in 3D.

XYZ File Format

The XYZ file format is a simple text-based format for specifying molecular structures. It is commonly used in computational chemistry and molecular modeling programs. An XYZ file consists of two sections: a header and a data section. The header contains the number of atoms in the molecule and a title (optional). The data section contains the atomic coordinates, one atom per line. Each line contains the atomic symbol, followed by the x, y, and z coordinates of the atom.

Applications of XYZ Files

XYZ files are widely used in a variety of applications, including:

• Molecular modeling: XYZ files are used as input for molecular modeling programs that calculate the properties of molecules and simulate their behavior.
• Quantum chemistry: XYZ files are used as input for quantum chemistry programs that calculate the electronic structure of molecules.
• Visualization: XYZ files can be used to visualize molecules in 3D using molecular visualization programs.
• Data exchange: XYZ files are a convenient way to exchange molecular structures between different programs and databases.

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