Materials id 12992 / BaTiO3 / d.g.
===================================================================

- Date page updated: 2015-11-24
- Space group type: P4mm (99) / P 4 -2
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-12992.tar.lzma <./mp-12992.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12992/ <https://www.materialsproject.org/materials/mp-12992/>`_

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

.. image:: mp-12992-dos.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-12992-gruneisen.png

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

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

::

   lattice:
   - [     3.9696701100000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.9696701100000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.0708324899999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0635781300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0635781300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5515250600000000 ]
     mass: 15.999400
   - symbol: Ti # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0988844300000000 ]
     mass: 47.867000
   - symbol: Ba # 5
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5824342300000001 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5

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

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

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

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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