{% extends "core/site-base.html" %} {% block tabtitle %} Simmate {% endblock %} {% block banner %} {% include "core/header.html"%} {% endblock %} {% block body %}
Prefect ID | Simmate ID | Final Energy (eV/atom) | Reduced Formula | Number of Sites | Spacegroup | Density (g/mL) | Molar Volume (mL/mol) |
---|---|---|---|---|---|---|---|
{{ calculation.prefect_flow_run_name }} | mitrelax-{{ calculation.id }} | {{ calculation.structure_final.energy_per_atom | floatformat:3 }} | {{ calculation.structure_start.formula_reduced | chemical_formula }} | {{ calculation.structure_start.nsites }} | {{ calculation.structure_start.spacegroup.number }} | {{ calculation.structure_start.density | floatformat:3 }} | {{ calculation.structure_start.molar_volume | floatformat:3 }} |