Materials id 3395 / SrSeO3 / P2_1/m (11)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/m (11) / -P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-3395-20180417.tar.lzma <./mp-3395-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3395/ <https://www.materialsproject.org/materials/mp-3395/>`_

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

.. image:: mp-3395-band.png

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

.. image:: mp-3395-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3395-tprops.png

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

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

::

   lattice:
   - [     4.4139169599999999,     0.0000000000000000,     0.0419525000000000 ] # a
   - [     0.0000000000000000,     5.4876598200000002,     0.0000000000000000 ] # b
   - [    -2.0023998700000001,     0.0000000000000000,     6.2203719000000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8233129700000000,  0.9912817300000000,  0.6716836200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1766870300000000,  0.4912817300000000,  0.3283163800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1766870300000000,  0.0087182700000000,  0.3283163800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8233129700000000,  0.5087182700000000,  0.6716836200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3382713500000000,  0.7500000000000000,  0.8954304100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6617286500000000,  0.2500000000000000,  0.1045695900000000 ]
     mass: 15.999400
   - symbol: Se # 7
     coordinates: [  0.0660937900000000,  0.2500000000000000,  0.1534077100000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.9339062100000000,  0.7500000000000000,  0.8465922900000000 ]
     mass: 78.960000
   - symbol: Sr # 9
     coordinates: [  0.3424032500000000,  0.2500000000000000,  0.6969249400000000 ]
     mass: 87.620000
   - symbol: Sr # 10
     coordinates: [  0.6575967500000000,  0.7500000000000000,  0.3030750600000000 ]
     mass: 87.620000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10

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