SystemLabel               siesta
NumberOfAtoms             {{molecule.number_of_atoms}}
NumberOfSpecies           {{molecule.number_of_species}}
%block ChemicalSpeciesLabel
{{#each molecule.species as |s| ~}}
{{s.index}} {{s.element_number}} {{s.element_symbol}} {{s.number_of_atoms}}
{{/each~}}
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat   NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
{{#each molecule.atoms as |a| ~}}
{{format a.x}} {{format a.y}} {{format a.z}} {{a.element_index}}
{{/each~}}
%endblock AtomicCoordinatesAndAtomicSpecies
LatticeConstant            1.0 ang
%block LatticeVectors
{{#each molecule.unit_cell.va as |v| ~}} {{format v}} {{/each}}
{{#each molecule.unit_cell.vb as |v| ~}} {{format v}} {{/each}}
{{#each molecule.unit_cell.vc as |v| ~}} {{format v}} {{/each}}
%endblock LatticeVectors
# reading more FDF information from default.fdf
%include default.fdf
