Materials id 18199 / Sr3TaAs3O / 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-18199-20180417.tar.lzma <./mp-18199-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18199/ <https://www.materialsproject.org/materials/mp-18199/>`_

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

.. image:: mp-18199-band.png

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

.. image:: mp-18199-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18199-tprops.png

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

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

::

   lattice:
   - [     6.3556118399999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.6399641700000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.8625483099999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6361360700000001,  0.2500000000000000,  0.9445974800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1361360700000000,  0.2500000000000000,  0.5554025200000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3638639300000000,  0.7500000000000000,  0.0554025200000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8638639299999999,  0.7500000000000000,  0.4445974800000000 ]
     mass: 15.999400
   - symbol: As # 5
     coordinates: [  0.2330470300000000,  0.7500000000000000,  0.6375171800000000 ]
     mass: 74.921600
   - symbol: As # 6
     coordinates: [  0.7330470300000000,  0.7500000000000000,  0.8624828200000000 ]
     mass: 74.921600
   - symbol: As # 7
     coordinates: [  0.7669529700000000,  0.2500000000000000,  0.3624828200000000 ]
     mass: 74.921600
   - symbol: As # 8
     coordinates: [  0.2669529700000000,  0.2500000000000000,  0.1375171800000000 ]
     mass: 74.921600
   - symbol: As # 9
     coordinates: [  0.2364157200000000,  0.4529874000000000,  0.8770129000000000 ]
     mass: 74.921600
   - symbol: As # 10
     coordinates: [  0.7364157200000000,  0.0470126000000000,  0.6229871000000000 ]
     mass: 74.921600
   - symbol: As # 11
     coordinates: [  0.2364157200000000,  0.0470126000000000,  0.8770129000000000 ]
     mass: 74.921600
   - symbol: As # 12
     coordinates: [  0.7364157200000000,  0.4529874000000000,  0.6229871000000000 ]
     mass: 74.921600
   - symbol: As # 13
     coordinates: [  0.7635842800000000,  0.5470126000000000,  0.1229871000000000 ]
     mass: 74.921600
   - symbol: As # 14
     coordinates: [  0.2635842800000000,  0.5470126000000000,  0.3770129000000000 ]
     mass: 74.921600
   - symbol: As # 15
     coordinates: [  0.2635842800000000,  0.9529874000000000,  0.3770129000000000 ]
     mass: 74.921600
   - symbol: As # 16
     coordinates: [  0.7635842800000000,  0.9529874000000000,  0.1229871000000000 ]
     mass: 74.921600
   - symbol: Sr # 17
     coordinates: [  0.2454859900000000,  0.0429822900000000,  0.6285765300000000 ]
     mass: 87.620000
   - symbol: Sr # 18
     coordinates: [  0.7454859900000000,  0.4570177100000000,  0.8714234700000000 ]
     mass: 87.620000
   - symbol: Sr # 19
     coordinates: [  0.7545140100000000,  0.5429822900000000,  0.3714234700000000 ]
     mass: 87.620000
   - symbol: Sr # 20
     coordinates: [  0.2545140100000000,  0.9570177100000000,  0.1285765300000000 ]
     mass: 87.620000
   - symbol: Sr # 21
     coordinates: [  0.2454859900000000,  0.4570177100000000,  0.6285765300000000 ]
     mass: 87.620000
   - symbol: Sr # 22
     coordinates: [  0.7545140100000000,  0.9570177100000000,  0.3714234700000000 ]
     mass: 87.620000
   - symbol: Sr # 23
     coordinates: [  0.7710733900000000,  0.2500000000000000,  0.1274043200000000 ]
     mass: 87.620000
   - symbol: Sr # 24
     coordinates: [  0.2710733900000000,  0.2500000000000000,  0.3725956800000000 ]
     mass: 87.620000
   - symbol: Sr # 25
     coordinates: [  0.2289266100000000,  0.7500000000000000,  0.8725956800000000 ]
     mass: 87.620000
   - symbol: Sr # 26
     coordinates: [  0.7289266100000000,  0.7500000000000000,  0.6274043200000000 ]
     mass: 87.620000
   - symbol: Sr # 27
     coordinates: [  0.2545140100000000,  0.5429822900000000,  0.1285765300000000 ]
     mass: 87.620000
   - symbol: Sr # 28
     coordinates: [  0.7454859900000000,  0.0429822900000000,  0.8714234700000000 ]
     mass: 87.620000
   - symbol: Ta # 29
     coordinates: [  0.3409657500000000,  0.2500000000000000,  0.9515802600000000 ]
     mass: 180.947880
   - symbol: Ta # 30
     coordinates: [  0.8409657500000000,  0.2500000000000000,  0.5484197400000000 ]
     mass: 180.947880
   - symbol: Ta # 31
     coordinates: [  0.6590342500000000,  0.7500000000000000,  0.0484197400000000 ]
     mass: 180.947880
   - symbol: Ta # 32
     coordinates: [  0.1590342500000000,  0.7500000000000000,  0.4515802600000000 ]
     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

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