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
Therefore, a / (a space followed by a slash) can
not be included in the text identifying a chemical species!
For example 1/2 Fe2O3 is acceptable, but
Fe2O3 /2
will give unpredictable results.
Names of chemical species:
As mentioned above, a name can not contain a comma (,) and it can not contain a slash
following a space ( /).
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.