Materials id 17103 / Sr3Ta6(Si2O13)2 / P-62m (189)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-62m (189) / P -6 -2
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-17103-20180417.tar.lzma <./mp-17103-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17103/ <https://www.materialsproject.org/materials/mp-17103/>`_

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

.. image:: mp-17103-band.png

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

.. image:: mp-17103-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17103-tprops.png

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

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

::

   lattice:
   - [     8.9356422400000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -4.4678211200000000,     7.7384931899999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.6347531000000002 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7864224700000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2135775300000000,  0.2135775300000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0000000000000000,  0.7864224700000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3134640500000000,  0.4900816300000000,  0.7040194100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1766175800000000,  0.6865359500000000,  0.7040194100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5099183700000000,  0.8233824199999999,  0.7040194100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8233824199999999,  0.5099183700000000,  0.2959805900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5099183700000000,  0.8233824199999999,  0.2959805900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3134640500000000,  0.4900816300000000,  0.2959805900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1766175800000000,  0.6865359500000000,  0.2959805900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4900816300000000,  0.3134640500000000,  0.7040194100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6865359500000000,  0.1766175800000000,  0.7040194100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6865359500000000,  0.1766175800000000,  0.2959805900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0000000000000000,  0.7121865100000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2878134900000000,  0.2878134900000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7121865100000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0000000000000000,  0.1872901000000000,  0.7719165099999999 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8127099000000000,  0.8127099000000000,  0.2280834900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1872901000000000,  0.0000000000000000,  0.2280834900000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1872901000000000,  0.0000000000000000,  0.7719165099999999 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8127099000000000,  0.8127099000000000,  0.7719165099999999 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.0000000000000000,  0.1872901000000000,  0.2280834900000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.8233824199999999,  0.5099183700000000,  0.7040194100000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.4900816300000000,  0.3134640500000000,  0.2959805900000000 ]
     mass: 15.999400
   - symbol: Si # 27
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7881497300000000 ]
     mass: 28.085500
   - symbol: Si # 28
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2118502700000000 ]
     mass: 28.085500
   - symbol: Si # 29
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2118502700000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7881497300000000 ]
     mass: 28.085500
   - symbol: Sr # 31
     coordinates: [  0.6008628499999999,  0.6008628499999999,  0.5000000000000000 ]
     mass: 87.620000
   - symbol: Sr # 32
     coordinates: [  0.3991371500000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 87.620000
   - symbol: Sr # 33
     coordinates: [  0.0000000000000000,  0.3991371500000000,  0.5000000000000000 ]
     mass: 87.620000
   - symbol: Ta # 34
     coordinates: [  0.7615931900000000,  0.0000000000000000,  0.2452901500000000 ]
     mass: 180.947880
   - symbol: Ta # 35
     coordinates: [  0.2384068100000000,  0.2384068100000000,  0.2452901500000000 ]
     mass: 180.947880
   - symbol: Ta # 36
     coordinates: [  0.0000000000000000,  0.7615931900000000,  0.7547098500000000 ]
     mass: 180.947880
   - symbol: Ta # 37
     coordinates: [  0.2384068100000000,  0.2384068100000000,  0.7547098500000000 ]
     mass: 180.947880
   - symbol: Ta # 38
     coordinates: [  0.0000000000000000,  0.7615931900000000,  0.2452901500000000 ]
     mass: 180.947880
   - symbol: Ta # 39
     coordinates: [  0.7615931900000000,  0.0000000000000000,  0.7547098500000000 ]
     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

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