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---
title: xyz format
---
## Specification
@Note [Reference](http://www.ccl.net/chemistry/resources/messages/1996/10/21.005-dir/index.html)
Simple format to store cartesian coordinates and element symbols.
The first line contains the number of atoms in the geometry.
The second line is a comment line and ignored, some program store additional
information here.
The following lines contain a short character identifier and three reals.
The first entry is interpreted as element symbol and defines the atomic species.
The atomic coordinates are given in Ångström.
A scalar quantity can be added to each atom with one real as well as a vector
quantity by three reals, allowing additional four reals per atomic entry.
The format is identified by the file extension ``xyz`` or ``log``.
## Examples
Caffeine molecule in xyz format
```text
24
C 1.07317000000000 0.04885000000000 -0.07573000000000
N 2.51365000000000 0.01256000000000 -0.07580000000000
C 3.35199000000000 1.09592000000000 -0.07533000000000
N 4.61898000000000 0.73028000000000 -0.07549000000000
C 4.57907000000000 -0.63144000000000 -0.07531000000000
C 3.30131000000000 -1.10256000000000 -0.07524000000000
C 2.98068000000000 -2.48687000000000 -0.07377000000000
O 1.82530000000000 -2.90038000000000 -0.07577000000000
N 4.11440000000000 -3.30433000000000 -0.06936000000000
C 5.45174000000000 -2.85618000000000 -0.07235000000000
O 6.38934000000000 -3.65965000000000 -0.07232000000000
N 5.66240000000000 -1.47682000000000 -0.07487000000000
C 7.00947000000000 -0.93648000000000 -0.07524000000000
C 3.92063000000000 -4.74093000000000 -0.06158000000000
H 0.73398000000000 1.08786000000000 -0.07503000000000
H 0.71239000000000 -0.45698000000000 0.82335000000000
H 0.71240000000000 -0.45580000000000 -0.97549000000000
H 2.99301000000000 2.11762000000000 -0.07478000000000
H 7.76531000000000 -1.72634000000000 -0.07591000000000
H 7.14864000000000 -0.32182000000000 0.81969000000000
H 7.14802000000000 -0.32076000000000 -0.96953000000000
H 2.86501000000000 -5.02316000000000 -0.05833000000000
H 4.40233000000000 -5.15920000000000 0.82837000000000
H 4.40017000000000 -5.16929000000000 -0.94780000000000
```
## Extensions
The reader supports the following extensions:
- Atomic numbers are allowed instead of element symbols.
They are automatically converted to capitalized element symbols
## Missing Features
The following features are currently not supported:
- Scalar atomic quantities are not preserved and dropped.
- Vector atomic quantities are not preserved and dropped.
@Note Feel free to contribute support for missing features
or bring missing features to our attention by opening an issue.
|
