.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "user-guide/conventions/bravais-lattices/1_hpkot/plot_16_oC1.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

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

        :ref:`Go to the end <sphx_glr_download_user-guide_conventions_bravais-lattices_1_hpkot_plot_16_oC1.py>`
        to download the full example code.

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

.. _sphx_glr_user-guide_conventions_bravais-lattices_1_hpkot_plot_16_oC1.py:


oC1
***

.. include:: ../../HPKOT-reference-memo.inc

Getting an example
==================

To get an example crystal use :py:func:`wulfric.crystal.hpkot_get_example`.

.. GENERATED FROM PYTHON SOURCE LINES 32-61

.. code-block:: Python


    import wulfric

    # For every extended bravais lattice symbol two examples are defined:
    # with and without inversion symmetry.
    cell, atoms = wulfric.crystal.hpkot_get_example(
        extended_bl_symbol="oC1", with_inversion=False
    )

    # To avoid multiple calls to spglib one can do it once and then pass spglib_data
    # to the functions where it is needed
    spglib_data = wulfric.get_spglib_data(cell=cell, atoms=atoms)

    kp = wulfric.Kpoints.from_crystal(
        cell=cell, atoms=atoms, convention="HPKOT", with_time_reversal=True
    )

    kp_no_tr = wulfric.Kpoints.from_crystal(
        cell=cell, atoms=atoms, convention="HPKOT", with_time_reversal=False
    )

    conv_cell, conv_atoms = wulfric.crystal.get_conventional(
        cell=cell, atoms=atoms, convention="HPKOT", spglib_data=spglib_data
    )

    prim_cell, prim_atoms = wulfric.crystal.get_primitive(
        cell=cell, atoms=atoms, convention="HPKOT", spglib_data=spglib_data
    )








.. GENERATED FROM PYTHON SOURCE LINES 62-64

K-path
======

.. GENERATED FROM PYTHON SOURCE LINES 64-67

.. code-block:: Python


    print(kp.path_string)





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

 .. code-block:: none

    GAMMA-Y-C0|SIGMA0-GAMMA-Z-A0|E0-T-Y|GAMMA-S-R-Z-T




.. GENERATED FROM PYTHON SOURCE LINES 68-70

High-symmetry points
====================

.. GENERATED FROM PYTHON SOURCE LINES 70-73

.. code-block:: Python


    print(kp.hs_table(decimals=4))





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

 .. code-block:: none

    Name     rel_b1  rel_b2  rel_b3      k_x     k_y     k_z
    GAMMA    0.0000  0.0000  0.0000   0.0000  0.0000  0.0000
    Y        0.0000  1.0000  0.0000   0.0000  0.5051  0.0000
    T        0.0000  1.0000  0.5000   0.0000  0.5051  0.6913
    Z        0.0000  0.0000  0.5000   0.0000  0.0000  0.6913
    S        0.5000  0.5000  0.0000   0.7121  0.2525  0.0000
    R        0.5000  0.5000  0.5000   0.7121  0.2525  0.6913
    SIGMA0   0.5629  0.0000  0.0000   0.8017  0.0000  0.0000
    C0       0.4371  1.0000  0.0000   0.6226  0.5051  0.0000
    A0       0.5629  0.0000  0.5000   0.8017  0.0000  0.6913
    E0       0.4371  1.0000  0.5000   0.6226  0.5051  0.6913




.. GENERATED FROM PYTHON SOURCE LINES 74-76

Brillouin zone and default k-path
=================================

.. GENERATED FROM PYTHON SOURCE LINES 76-101

.. code-block:: Python


    pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True)

    pe.plot_brillouin_zone(
        cell=prim_cell, color="red", legend_label="Brillouin zone of the primitive cell"
    )
    pe.plot_brillouin_zone(
        cell=cell, color="chocolate", legend_label="Brillouin zone of the original cell"
    )
    pe.plot_kpath(kp=kp, legend_group="with TR", legend_label="With time-reversal")
    pe.plot_kpoints(kp=kp, only_from_kpath=True, legend_group="with TR")

    pe.plot_kpath(
        kp=kp_no_tr,
        color="#7D7D7D",
        legend_group="without TR",
        legend_label="Without time-reversal",
    )
    pe.plot_kpoints(
        kp=kp_no_tr, only_from_kpath=True, color="#7D7D7D", legend_group="without TR"
    )

    pe.show(axes_visible=False)







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    </div>
    <br />
    <br />

.. GENERATED FROM PYTHON SOURCE LINES 102-107

Cells of real space
===================

.. hint
    Click on the legend to hide some of the cells

.. GENERATED FROM PYTHON SOURCE LINES 107-119

.. code-block:: Python


    pe = wulfric.PlotlyEngine(_sphinx_gallery_fix=True)

    pe.plot_cell(cell=cell, legend_label="Original cell", color="Chocolate")
    pe.plot_cell(cell=prim_cell, legend_label="Primitive cell", color="Black")
    pe.plot_cell(cell=conv_cell, legend_label="Conventional cell", color="Blue")
    pe.plot_wigner_seitz_cell(
        cell=prim_cell, legend_label="Wigner-Seitz cell", color="green"
    )

    pe.show(axes_visible=False)






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.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 1.506 seconds)


.. _sphx_glr_download_user-guide_conventions_bravais-lattices_1_hpkot_plot_16_oC1.py:

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

      :download:`Download Jupyter notebook: plot_16_oC1.ipynb <plot_16_oC1.ipynb>`

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

      :download:`Download Python source code: plot_16_oC1.py <plot_16_oC1.py>`

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

      :download:`Download zipped: plot_16_oC1.zip <plot_16_oC1.zip>`


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