Materials id 17715 / SrTa2O6 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17715-20180417.tar.lzma <./mp-17715-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17715/ <https://www.materialsproject.org/materials/mp-17715/>`_

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

.. image:: mp-17715-band.png

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

.. image:: mp-17715-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17715-tprops.png

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

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

::

   lattice:
   - [    11.0436177900000008,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.6317907500000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.5971367799999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8710220600000000,  0.7500000000000000,  0.1414224000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6289779400000000,  0.2500000000000000,  0.6414223999999999 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1289779400000000,  0.2500000000000000,  0.8585776000000001 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3710220600000000,  0.7500000000000000,  0.3585776000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8539574500000000,  0.2500000000000000,  0.9667435900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6460425500000000,  0.7500000000000000,  0.4667435900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1460425500000000,  0.7500000000000000,  0.0332564100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3539574500000000,  0.2500000000000000,  0.5332564100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5235881000000000,  0.4652255600000000,  0.2801789000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9764119000000000,  0.5347744400000000,  0.7801789000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4764119000000000,  0.9652255600000000,  0.7198211000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0235881000000000,  0.0347744400000000,  0.2198211000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.2135954800000000,  0.9492194700000000,  0.6402034500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2864045200000000,  0.0507805300000000,  0.1402034500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.7864045200000001,  0.4492194700000000,  0.3597965500000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7135954799999999,  0.5507805300000000,  0.8597965500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.7864045200000001,  0.0507805300000000,  0.3597965500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7135954799999999,  0.9492194700000000,  0.8597965500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2135954800000000,  0.5507805300000000,  0.6402034500000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.2864045200000000,  0.4492194700000000,  0.1402034500000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.9764119000000000,  0.9652255600000000,  0.7801789000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.5235881000000000,  0.0347744400000000,  0.2801789000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0235881000000000,  0.4652255600000000,  0.2198211000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.4764119000000000,  0.5347744400000000,  0.7198211000000000 ]
     mass: 15.999400
   - symbol: Sr # 25
     coordinates: [  0.4592470600000000,  0.2500000000000000,  0.9602195000000000 ]
     mass: 87.620000
   - symbol: Sr # 26
     coordinates: [  0.0407529400000000,  0.7500000000000000,  0.4602195000000000 ]
     mass: 87.620000
   - symbol: Sr # 27
     coordinates: [  0.5407529400000000,  0.7500000000000000,  0.0397805000000000 ]
     mass: 87.620000
   - symbol: Sr # 28
     coordinates: [  0.9592470600000000,  0.2500000000000000,  0.5397805000000000 ]
     mass: 87.620000
   - symbol: Ta # 29
     coordinates: [  0.3581487400000000,  0.9959326800000000,  0.4623463000000000 ]
     mass: 180.947880
   - symbol: Ta # 30
     coordinates: [  0.1418512600000000,  0.0040673200000000,  0.9623463000000000 ]
     mass: 180.947880
   - symbol: Ta # 31
     coordinates: [  0.6418512600000000,  0.4959326800000000,  0.5376537000000000 ]
     mass: 180.947880
   - symbol: Ta # 32
     coordinates: [  0.8581487400000000,  0.5040673200000000,  0.0376537000000000 ]
     mass: 180.947880
   - symbol: Ta # 33
     coordinates: [  0.6418512600000000,  0.0040673200000000,  0.5376537000000000 ]
     mass: 180.947880
   - symbol: Ta # 34
     coordinates: [  0.8581487400000000,  0.9959326800000000,  0.0376537000000000 ]
     mass: 180.947880
   - symbol: Ta # 35
     coordinates: [  0.3581487400000000,  0.5040673200000000,  0.4623463000000000 ]
     mass: 180.947880
   - symbol: Ta # 36
     coordinates: [  0.1418512600000000,  0.4959326800000000,  0.9623463000000000 ]
     mass: 180.947880
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36

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