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

.. only:: html

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

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

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

.. _sphx_glr_examples_crystal_phase_create_crystal_phase.py:


====================
Create crystal phase
====================

This example shows various ways to create a crystal :class:`~orix.crystal_map.Phase`.

For alignment of the crystal axes with a Cartesian coordinate system, see the example on
:doc:`/examples/crystal_phase/crystal_reference_frame`.

.. GENERATED FROM PYTHON SOURCE LINES 29-34

.. code-block:: Python


    from diffpy.structure import Atom, Lattice, Structure

    from orix.crystal_map import Phase








.. GENERATED FROM PYTHON SOURCE LINES 35-42

From a Crystallographic Information File (CIF) file.

E.g. one for titanium from an online repository like the Americam Mineralogist
Crystal Structure Database:
https://rruff.geo.arizona.edu/AMS/download.php?id=13417.cif&down=text
phase_ti = Phase.from_cif("ti.cif")
print(phase_ti)

.. GENERATED FROM PYTHON SOURCE LINES 44-45

From a space group (note that the point group is derived)

.. GENERATED FROM PYTHON SOURCE LINES 45-48

.. code-block:: Python

    phase_m3m = Phase(space_group=225)
    print(phase_m3m)





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

 .. code-block:: none

    <name: . space group: Fm-3m. point group: m-3m. proper point group: 432. color: tab:blue>




.. GENERATED FROM PYTHON SOURCE LINES 49-51

From a point group (note that the space group is unknown since there are multiple
options)

.. GENERATED FROM PYTHON SOURCE LINES 51-54

.. code-block:: Python

    phase_432 = Phase(point_group="432")
    print(phase_432)





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

 .. code-block:: none

    <name: . space group: None. point group: 432. proper point group: 432. color: tab:blue>




.. GENERATED FROM PYTHON SOURCE LINES 55-56

Non-crystalline phase

.. GENERATED FROM PYTHON SOURCE LINES 56-59

.. code-block:: Python

    phase_non = Phase()
    print(phase_non)





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

 .. code-block:: none

    <name: . space group: None. point group: None. proper point group: None. color: tab:blue>




.. GENERATED FROM PYTHON SOURCE LINES 60-61

Hexagonal alpha-titanium with a lattice and atoms

.. GENERATED FROM PYTHON SOURCE LINES 61-67

.. code-block:: Python

    structure_ti = Structure(
        lattice=Lattice(4.5674, 4.5674, 2.8262, 90, 90, 120),
        atoms=[Atom("Ti", [0, 0, 0]), Atom("Ti", [1 / 3, 2 / 3, 1 / 2])],
    )
    print(structure_ti)





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

 .. code-block:: none

    lattice=Lattice(a=4.5674, b=4.5674, c=2.8262, alpha=90, beta=90, gamma=120)
    Ti   0.000000 0.000000 0.000000 1.0000
    Ti   0.333333 0.666667 0.500000 1.0000




.. GENERATED FROM PYTHON SOURCE LINES 68-71

.. code-block:: Python

    phase_ti = Phase(space_group=191, structure=structure_ti)
    print(phase_ti)
    print(phase_ti.structure)




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

 .. code-block:: none

    <name: . space group: P6/mmm. point group: 6/mmm. proper point group: 622. color: tab:blue>
    lattice=Lattice(base=array([[ 4.5674    ,  0.        ,  0.        ],
           [-2.2837    ,  3.95548443,  0.        ],
           [ 0.        ,  0.        ,  2.8262    ]]))
    Ti   0.000000 0.000000 0.000000 1.0000
    Ti   0.577350 0.577350 0.500000 1.0000





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

   **Total running time of the script:** (0 minutes 1.200 seconds)

**Estimated memory usage:**  548 MB


.. _sphx_glr_download_examples_crystal_phase_create_crystal_phase.py:

.. only:: html

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

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

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

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

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

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

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


.. only:: html

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

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