# put keywords here
opti conp lbfgs
title
{{molecule.title}}
end
# put coordinates here
fractional
{{#each molecule.atoms as |a| ~}}
{{format a.symbol width=3}} core {{format a.fx}} {{format a.fy}} {{format a.fz}}
{{/each~}}
# assign force filed in library
library reaxff
# output options
output cif final.cif