span> <span class="ow">is</span> <span class="kc">None</span> <span class="ow">or</span> <span class="n">i_min_dist</span> <span class="o">&lt;</span> <span class="n">min_distance</span><span class="p">:</span>
            <span class="n">min_distance</span> <span class="o">=</span> <span class="n">i_min_dist</span>

    <span class="k">return</span> <span class="p">{</span>
        <span class="s2">&quot;n_atoms_max&quot;</span><span class="p">:</span> <span class="n">n_atoms_max</span><span class="p">,</s