tera template # syntax ref: https://tera.netlify.app/docs
1.0
{% for v in molecule.unit_cell.va %} {{ v | format}} {% endfor %}
{% for v in molecule.unit_cell.vb %} {{ v | format}} {% endfor %}
{% for v in molecule.unit_cell.vc %} {{ v | format}} {% endfor %}
{% for e in molecule.element_types %} {{ e.0 }} {% endfor %}
{% for e in molecule.element_types %} {{ e.1 }} {% endfor %}
Selective dynamics
Direct
{% for a in molecule.atoms -%}
{{ a.fx | format}} {{ a.fy | format}} {{ a.fz | format}}
{%- for tf in a.freezing %} {{ tf | format | replace(from="true", to="F") | replace(from="false", to="T") -}}
{%- endfor %} # {{a.symbol}} {{a.index}}
{% endfor %}
