Names and Numbers in data files

Data file structure: Names and numbers

General:
Data in the input files must be separated by either commas, blanks, or end-of-line. Example:

Fe 3+,  -13.02    0 -1  1
Fe(OH)2 ,  -20.8    -2  0  1

Names and texts may contain “space”, like “Fe 3+”, and therefore they must end with either a comma or an end-of-line. This also means that a comma can not be included in a chemical name: “Fe(OH)2,am” is an illegal name.

Comments can be added at the end of any line after a slash (/) when it follows either a comma or white space. For example:

H+, e−, Cu+2 / Three components

A comment at the end of the first line of the data-file may be used to indicate for what temperature the equilibrium constants are given, for example “/ t=50”.

Note: a chemical species name can not contain “ /” (a space followed by a slash). For example “1/2 Fe2O3” is acceptable, but “Fe2O3 /2” will give unpredictable results: any text from the the “ /2” to the end of the line will be treated as a comment!

Names of chemical species:
As mentioned above, a name can not contain a comma (,) and it can not contain a slash following a space ( /).

Phase indicator (solid, gas, etc).
Electric charge
Removing species with “*”
Species with zero concentration (e⁻, H₂O, gases, “*”)

Numbers:
Real values can be entered with or without decimal point (i.e., 10.0, or 10), and with or without exponent (i.e., 1.0E-3, 1e-3, or 0.001). Integer values (like the number of chemical components) can not contain a decimal point or an exponent.