.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "user-guide/conventions/bravais-lattices/2_sc/plot_10_ORCF3.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note :ref:`Go to the end ` to download the full example code. .. rst-class:: sphx-glr-example-title .. _sphx_glr_user-guide_conventions_bravais-lattices_2_sc_plot_10_ORCF3.py: ORCF3 ***** Face-centred orthorhombic cell is defined by three parameters :math:`a`, :math:`b` and :math:`c` with :math:`a < b < c`. ORCF lattice has variation ORCF3 when :math:`\dfrac{1}{a^2} = \dfrac{1}{b^2} + \dfrac{1}{c^2}`. Cell constructor ================ To get an example of the cell use :py:func:`wulfric.cell.SC_ORCF`. :py:func:`wulfric.cell.sc_get_example` returns an example where :math:`a = \pi`, :math:`b = 5\pi/4` and :math:`c = 5\pi/3`. .. GENERATED FROM PYTHON SOURCE LINES 37-65 .. code-block:: Python import wulfric cell = wulfric.cell.sc_get_example("ORCF3") atoms = dict(positions=[[0, 0, 0]], spglib_types=[1]) # 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="SC") conv_cell, conv_atoms = wulfric.crystal.get_conventional( cell=cell, atoms=atoms, convention="SC", spglib_data=spglib_data ) prim_cell, prim_atoms = wulfric.crystal.get_primitive( cell=cell, atoms=atoms, convention="SC", spglib_data=spglib_data ) variation = wulfric.crystal.sc_get_variation( cell=cell, atoms=atoms, spglib_data=spglib_data ) assert variation == "ORCF3" print(variation) .. rst-class:: sphx-glr-script-out .. code-block:: none ORCF3 .. GENERATED FROM PYTHON SOURCE LINES 66-68 K-path ====== .. GENERATED FROM PYTHON SOURCE LINES 68-71 .. code-block:: Python print(kp.path_string) .. rst-class:: sphx-glr-script-out .. code-block:: none GAMMA-Y-T-Z-GAMMA-X-A1-Y|X-A-Z|L-GAMMA .. GENERATED FROM PYTHON SOURCE LINES 72-74 High-symmetry points ==================== .. GENERATED FROM PYTHON SOURCE LINES 74-77 .. 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 A 0.5000 0.8200 0.3200 1.2800 -0.0000 1.2000 A1 0.5000 0.1800 0.6800 0.7200 1.6000 0.0000 L 0.5000 0.5000 0.5000 1.0000 0.8000 0.6000 T 1.0000 0.5000 0.5000 -0.0000 1.6000 1.2000 X -0.0000 0.5000 0.5000 2.0000 -0.0000 0.0000 X1 1.0000 0.5000 0.5000 -0.0000 1.6000 1.2000 Y 0.5000 0.0000 0.5000 0.0000 1.6000 -0.0000 Z 0.5000 0.5000 0.0000 0.0000 0.0000 1.2000 .. GENERATED FROM PYTHON SOURCE LINES 78-80 Brillouin zone and default k-path ================================= .. GENERATED FROM PYTHON SOURCE LINES 80-95 .. 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) pe.plot_kpoints(kp=kp, only_from_kpath=True) pe.show(axes_visible=False) .. raw:: html

.. GENERATED FROM PYTHON SOURCE LINES 96-101 Cells of real space =================== .. hint Click on the legend to hide some of the cells .. GENERATED FROM PYTHON SOURCE LINES 101-113 .. 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) .. raw:: html

.. GENERATED FROM PYTHON SOURCE LINES 114-124 Edge cases ========== If :math:`a = b \ne c` or :math:`a = c \ne b` or :math:`b = c \ne a`, then the lattice is :ref:`sphx_glr_user-guide_conventions_bravais-lattices_2_sc_plot_05_BCT1.py` or :ref:`sphx_glr_user-guide_conventions_bravais-lattices_2_sc_plot_06_BCT2.py`. If :math:`a = b = c`, then the lattice is :ref:`sphx_glr_user-guide_conventions_bravais-lattices_2_sc_plot_02_FCC.py`. .. rst-class:: sphx-glr-timing **Total running time of the script:** (0 minutes 1.571 seconds) .. _sphx_glr_download_user-guide_conventions_bravais-lattices_2_sc_plot_10_ORCF3.py: .. only:: html .. container:: sphx-glr-footer sphx-glr-footer-example .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_10_ORCF3.ipynb ` .. container:: sphx-glr-download sphx-glr-download-python :download:`Download Python source code: plot_10_ORCF3.py ` .. container:: sphx-glr-download sphx-glr-download-zip :download:`Download zipped: plot_10_ORCF3.zip ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_