Materials id 8957 / Na5TaO5 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-8957-20180417.tar.lzma <./mp-8957-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8957/ <https://www.materialsproject.org/materials/mp-8957/>`_

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

.. image:: mp-8957-band.png

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

.. image:: mp-8957-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-8957-tprops.png

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

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

::

   lattice:
   - [     6.2856011299999999,     0.0000000000000000,    -0.0116550600000000 ] # a
   - [     0.0000000000000000,    10.2192544000000005,     0.0000000000000000 ] # b
   - [    -2.8778466800000002,     0.0000000000000000,     9.6007212200000005 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5000000000000000,  0.5934344700000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5000000000000000,  0.4065655300000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3680340800000000,  0.3286559000000000,  0.3816669200000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6319659200000000,  0.3286559000000000,  0.1183330800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7038139400000000,  0.8930617700000000,  0.1049038600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.2961860600000000,  0.8930617700000000,  0.3950961400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2961860600000000,  0.1069382300000000,  0.8950961400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7038139400000000,  0.1069382300000000,  0.6049038600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6319659200000000,  0.6713441000000000,  0.6183330800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3680340800000000,  0.6713441000000000,  0.8816669200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0000000000000000,  0.0934344700000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0000000000000000,  0.9065655300000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8680340800000000,  0.8286559000000000,  0.3816669200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1319659200000000,  0.8286559000000000,  0.1183330800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2038139400000000,  0.3930617700000000,  0.1049038600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7961860600000000,  0.3930617700000000,  0.3950961400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.7961860600000000,  0.6069382300000000,  0.8950961400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2038139400000000,  0.6069382300000000,  0.6049038600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1319659200000000,  0.1713441000000000,  0.6183330800000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8680340800000000,  0.1713441000000000,  0.8816669200000000 ]
     mass: 15.999400
   - symbol: Na # 21
     coordinates: [  0.8340711400000000,  0.8420917700000000,  0.9213538300000000 ]
     mass: 22.989769
   - symbol: Na # 22
     coordinates: [  0.1659288600000000,  0.8420917700000000,  0.5786461700000000 ]
     mass: 22.989769
   - symbol: Na # 23
     coordinates: [  0.6706720600000000,  0.8851652300000000,  0.5498248300000000 ]
     mass: 22.989769
   - symbol: Na # 24
     coordinates: [  0.3293279400000000,  0.8851652300000000,  0.9501751700000000 ]
     mass: 22.989769
   - symbol: Na # 25
     coordinates: [  0.3293279400000000,  0.1148347700000000,  0.4501751700000000 ]
     mass: 22.989769
   - symbol: Na # 26
     coordinates: [  0.6706720600000000,  0.1148347700000000,  0.0498248300000000 ]
     mass: 22.989769
   - symbol: Na # 27
     coordinates: [  0.5000000000000000,  0.8313243400000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 28
     coordinates: [  0.5000000000000000,  0.1686756600000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 29
     coordinates: [  0.8340711400000000,  0.1579082300000000,  0.4213538300000000 ]
     mass: 22.989769
   - symbol: Na # 30
     coordinates: [  0.1659288600000000,  0.1579082300000000,  0.0786461700000000 ]
     mass: 22.989769
   - symbol: Na # 31
     coordinates: [  0.3340711400000000,  0.3420917700000000,  0.9213538300000000 ]
     mass: 22.989769
   - symbol: Na # 32
     coordinates: [  0.6659288600000000,  0.3420917700000000,  0.5786461700000000 ]
     mass: 22.989769
   - symbol: Na # 33
     coordinates: [  0.1706720600000000,  0.3851652300000000,  0.5498248300000000 ]
     mass: 22.989769
   - symbol: Na # 34
     coordinates: [  0.8293279400000000,  0.3851652300000000,  0.9501751700000000 ]
     mass: 22.989769
   - symbol: Na # 35
     coordinates: [  0.8293279400000000,  0.6148347700000000,  0.4501751700000000 ]
     mass: 22.989769
   - symbol: Na # 36
     coordinates: [  0.1706720600000000,  0.6148347700000000,  0.0498248300000000 ]
     mass: 22.989769
   - symbol: Na # 37
     coordinates: [  0.0000000000000000,  0.3313243400000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 38
     coordinates: [  0.0000000000000000,  0.6686756600000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 39
     coordinates: [  0.3340711400000000,  0.6579082300000000,  0.4213538300000000 ]
     mass: 22.989769
   - symbol: Na # 40
     coordinates: [  0.6659288600000000,  0.6579082300000000,  0.0786461700000000 ]
     mass: 22.989769
   - symbol: Ta # 41
     coordinates: [  0.5000000000000000,  0.4076708100000000,  0.2500000000000000 ]
     mass: 180.947880
   - symbol: Ta # 42
     coordinates: [  0.5000000000000000,  0.5923291899999999,  0.7500000000000000 ]
     mass: 180.947880
   - symbol: Ta # 43
     coordinates: [  0.0000000000000000,  0.9076708100000001,  0.2500000000000000 ]
     mass: 180.947880
   - symbol: Ta # 44
     coordinates: [  0.0000000000000000,  0.0923291900000000,  0.7500000000000000 ]
     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
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44

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