.. 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_27_mC3.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_27_mC3.py>`
        to download the full example code.

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

.. _sphx_glr_user-guide_conventions_bravais-lattices_1_hpkot_plot_27_mC3.py:


mC3
***

.. 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="mC3", 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-A-I2|I-M2-GAMMA-Y|L2-GAMMA-V2




.. 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  1.0822  0.0000
    A       0.0000  0.0000  0.5000   0.0000  0.0000  0.7886
    M2     -1.0000  0.0000  0.5000  -1.0385  0.0000  0.4390
    V       0.5000  0.5000  0.0000   0.5192  0.5411  0.1748
    V2     -0.5000  0.5000 -0.0000  -0.5192  0.5411 -0.1748
    L2     -0.5000  0.5000  0.5000  -0.5192  0.5411  0.6138
    I      -1.0000  0.2228  0.5000  -1.0385  0.2412  0.4390
    I2     -0.0000  0.7772  0.5000  -0.0000  0.8411  0.7886
    K      -1.1347 -0.0000  0.3200  -1.1784 -0.0000  0.1080
    K2     -0.8653 -0.0000  0.6800  -0.8986 -0.0000  0.7699
    K4     -0.1347  1.0000  0.3200  -0.1399  1.0822  0.4577
    H      -0.8440 -0.0000  0.6871  -0.8765 -0.0000  0.7886
    H2     -0.1560  1.0000  0.3129  -0.1620  1.0822  0.4390
    H4      0.8440  0.0000  0.3129   0.8765  0.0000  0.7886
    N      -0.9894  0.0000  0.0036  -1.0274  0.0000 -0.3403
    N2     -0.0106  1.0000 -0.0036  -0.0111  1.0822 -0.0094
    N4      0.9894 -0.0000 -0.0036   1.0274 -0.0000  0.3403
    N6      0.0106  1.0000  0.0036   0.0111  1.0822  0.0094




.. 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 1.932 seconds)


.. _sphx_glr_download_user-guide_conventions_bravais-lattices_1_hpkot_plot_27_mC3.py:

.. only:: html

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

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

      :download:`Download Jupyter notebook: plot_27_mC3.ipynb <plot_27_mC3.ipynb>`

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

      :download:`Download Python source code: plot_27_mC3.py <plot_27_mC3.py>`

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

      :download:`Download zipped: plot_27_mC3.zip <plot_27_mC3.zip>`


.. only:: html

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

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