Materials id 13863 / BaGeO3 / P2_12_12_1 (19)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13863-20180417.tar.lzma <./mp-13863-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13863/ <https://www.materialsproject.org/materials/mp-13863/>`_

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

.. image:: mp-13863-band.png

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

.. image:: mp-13863-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13863-tprops.png

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

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

::

   lattice:
   - [     4.5907977200000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.7304180200000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.8995240899999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7630607200000000,  0.1060497300000000,  0.9129461200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2630607200000000,  0.3939502700000000,  0.0870538800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2369392800000000,  0.6060497300000000,  0.5870538800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7369392800000000,  0.8939502700000000,  0.4129461200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7546285500000000,  0.6165107700000000,  0.8233404400000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.2546285500000000,  0.8834892300000000,  0.1766595600000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2453714500000000,  0.1165107700000000,  0.6766595600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7453714500000000,  0.3834892300000000,  0.3233404400000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2859513000000000,  0.2135088800000000,  0.4480640300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7859513000000000,  0.2864911200000000,  0.5519359700000001 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7140487000000000,  0.7135088800000000,  0.0519359700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2140487000000000,  0.7864911200000000,  0.9480640299999999 ]
     mass: 15.999400
   - symbol: Ge # 13
     coordinates: [  0.8231868400000000,  0.8086957900000000,  0.9235707000000000 ]
     mass: 72.640000
   - symbol: Ge # 14
     coordinates: [  0.3231868400000000,  0.6913042100000000,  0.0764293000000000 ]
     mass: 72.640000
   - symbol: Ge # 15
     coordinates: [  0.1768131600000000,  0.3086957900000000,  0.5764293000000000 ]
     mass: 72.640000
   - symbol: Ge # 16
     coordinates: [  0.6768131600000000,  0.1913042100000000,  0.4235707000000000 ]
     mass: 72.640000
   - symbol: Ba # 17
     coordinates: [  0.2746890100000000,  0.3199581200000000,  0.8612170700000000 ]
     mass: 137.327000
   - symbol: Ba # 18
     coordinates: [  0.7746890100000000,  0.1800418800000000,  0.1387829300000000 ]
     mass: 137.327000
   - symbol: Ba # 19
     coordinates: [  0.7253109900000000,  0.8199581200000000,  0.6387829300000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2253109900000000,  0.6800418800000000,  0.3612170700000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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