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Mn_xCa_{1-x}CO3 example
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Description:

MnCaCO3_timing.bash:
The script generates superset of Table 3 data in paper 

Wang, Q., Grau-Crespo, R., & de Leeuw, N. H. (2011). 
Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3 
Solid Solution: A Computer Simulation Study. 
The Journal of Physical Chemistry B, 115(47), 13854–13861. 
doi:10.1021/jp200378q

with configuration generation timing.

Instructions:
Supercell should be installed. Run scripts MnCaCO3_timing.bash and MnCaCO3_saturation.bash
For timing script "ts" should be installed (moreutils package in Debian and Ubuntu).

Results:
The table is directly printed in the terminal. 

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Additional notes:
The supercell commands used in this example are of the form:

  supercell -d -i MnCaCO3.cif -s <cell_size> -m -p "Mn:p=<Mn_atoms>" -p "Ca:p=<Ca_atoms>"
