ss="o">+</span> <span class="mi">1</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">structure</span><span class="o">.</span><span class="n">atomic_numbers</span><span class="p">]</span>

        <span class="n">control_dict</span> <span class="o">=</span> <span class="p">{</span>
            <span class="s2">&quot;nelements&quot;</span><span class="p">:</span> <span class="n">structure</span><span class="o">.</span><span class="n">ntypesp</span><span clas