Materials id 5380 / Ca4P2O / I4/mmm (139)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: I4/mmm (139) / -I 4 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-5380-20180417.tar.lzma <./mp-5380-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5380/ <https://www.materialsproject.org/materials/mp-5380/>`_

Phonon band structure
----------------------

.. image:: mp-5380-band.png

Phonon DOS
-----------

.. image:: mp-5380-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-5380-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     4.4495723700000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.4495723700000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    14.9156445299999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: P  # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1359827100000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3640172900000000 ]
     mass: 30.973762
   - symbol: P  # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6359827100000000 ]
     mass: 30.973762
   - symbol: P  # 6
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8640172900000000 ]
     mass: 30.973762
   - symbol: Ca # 7
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3267522400000000 ]
     mass: 40.078000
   - symbol: Ca # 8
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1732477600000000 ]
     mass: 40.078000
   - symbol: Ca # 9
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 10
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 11
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8267522400000000 ]
     mass: 40.078000
   - symbol: Ca # 12
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6732477600000000 ]
     mass: 40.078000
   - symbol: Ca # 13
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 14
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath

..

The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license