ss="p">,</span><span class="mi">3</span><span class="p">))</span>
    <span class="n">xyz_chr</span><span class="p">[:,:]</span> <span class="o">=</span> <span class="mf">100.0</span>
    <span class="n">atom_index</span>   <span class="o">=</span> <span class="mi">0</span>
    <span class="k">for</span> <span class="nb">chr</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="mi">47</span><span class="p">):</spa