.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples_generated/gallery/cosb3.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_examples_generated_gallery_cosb3.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_examples_generated_gallery_cosb3.py:


POV-Ray rendered crystal structure
==================================

Here, we show POV-Ray rendered images as shown in :mod:`ase.spacegroup`.
As an example, we start from a skutterudite structure.
This structure is visualised with the Cobalt atoms on the
corners. This can easily be accomplished with ASE using
:func:`ase.build.cut`. Below is the *origo* argument used to
put the Cobalt atom on the corners and *extend* to include all corner
and edge atoms, even those belonging to neighbouring unit cells.

.. GENERATED FROM PYTHON SOURCE LINES 14-59



.. image-sg:: /examples_generated/gallery/images/sphx_glr_cosb3_001.png
   :alt: cosb3
   :srcset: /examples_generated/gallery/images/sphx_glr_cosb3_001.png
   :class: sphx-glr-single-img


.. rst-class:: sphx-glr-script-out

 .. code-block:: none


    PosixPath('/builds/ase/ase-deploy/examples/gallery/spacegroup-cosb3.png')





|

.. code-block:: Python


    import ase.io as io
    from ase.build import cut
    from ase.spacegroup import crystal

    a = 9.04
    skutterudite = crystal(
        ('Co', 'Sb'),
        basis=[(0.25, 0.25, 0.25), (0.0, 0.335, 0.158)],
        spacegroup=204,
        cellpar=[a, a, a, 90, 90, 90],
    )

    # Create a new atoms instance with Co at origo including all atoms on the
    # surface of the unit cell
    cosb3 = cut(skutterudite, origo=(0.25, 0.25, 0.25), extend=1.01)

    # Define the atomic bonds to show
    bondatoms = []
    symbols = cosb3.get_chemical_symbols()
    for i in range(len(cosb3)):
        for j in range(i):
            if symbols[i] == symbols[j] == 'Co' and cosb3.get_distance(i, j) < 4.53:
                bondatoms.append((i, j))
            elif (
                symbols[i] == symbols[j] == 'Sb' and cosb3.get_distance(i, j) < 2.99
            ):
                bondatoms.append((i, j))

    # Create nice-looking image using povray
    renderer = io.write(
        'spacegroup-cosb3.pov',
        cosb3,
        rotation='90y',
        radii=0.4,
        povray_settings=dict(
            transparent=False,
            camera_type='perspective',
            canvas_width=320,
            bondlinewidth=0.07,
            bondatoms=bondatoms,
        ),
    )

    renderer.render()


.. _sphx_glr_download_examples_generated_gallery_cosb3.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: cosb3.ipynb <cosb3.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: cosb3.py <cosb3.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: cosb3.zip <cosb3.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_