t;</span><span class="p">)</span>
    <span class="n">mol</span> <span class="o">=</span> <span class="n">Molecule</span><span class="p">([</span><span class="n">s</span><span class="o">.</span><span class="n">specie</span> <span class="k">for</span> <span class="n">s</span> <span class="ow">in</span> <span class="n">sorted_sites</span><span class="p">],</span>
                   <span class="p">[</span><span class="n">s</span><span class="o">.</span><span class="n">coords</span> <span class="k">for</span> 