Materials id 13664 / Sr2Ta2O7 / Cmc2_1 (36)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13664-20180417.tar.lzma <./mp-13664-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13664/ <https://www.materialsproject.org/materials/mp-13664/>`_

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

.. image:: mp-13664-band.png

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

.. image:: mp-13664-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13664-tprops.png

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

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

::

   lattice:
   - [     3.9524821000000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    27.2937112500000012,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.6864392199999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5000000000000000,  0.2925730000000000,  0.5068630600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0000000000000000,  0.2074270000000000,  0.0068630600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.5000000000000000,  0.3993587500000000,  0.4917903800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0000000000000000,  0.1006412500000000,  0.9917903800000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0000000000000000,  0.3509292500000000,  0.7398483300000001 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5000000000000000,  0.1490707500000000,  0.2398483300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0000000000000000,  0.4532747400000000,  0.2386803000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5000000000000000,  0.0467252600000000,  0.7386803000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5000000000000000,  0.4984586300000000,  0.4963788800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0000000000000000,  0.0015413700000000,  0.9963788800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0000000000000000,  0.0977504200000000,  0.4737063500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5000000000000000,  0.4022495800000000,  0.9737063500000001 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.0000000000000000,  0.2055179000000000,  0.4859599000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.5000000000000000,  0.2944821000000000,  0.9859599000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0000000000000000,  0.7925730000000000,  0.5068630600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5000000000000000,  0.7074270000000000,  0.0068630600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0000000000000000,  0.8993587500000000,  0.4917903800000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.5000000000000000,  0.6006412500000000,  0.9917903800000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.5000000000000000,  0.8509292500000000,  0.7398483300000001 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0000000000000000,  0.6490707500000000,  0.2398483300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.5000000000000000,  0.9532747400000000,  0.2386803000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.0000000000000000,  0.5467252600000000,  0.7386803000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0000000000000000,  0.9984586300000000,  0.4963788800000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.5000000000000000,  0.5015413700000000,  0.9963788800000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.5000000000000000,  0.5977504200000000,  0.4737063500000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.0000000000000000,  0.9022495800000000,  0.9737063500000001 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.5000000000000000,  0.7055179000000000,  0.4859599000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.0000000000000000,  0.7944821000000000,  0.9859599000000000 ]
     mass: 15.999400
   - symbol: Sr # 29
     coordinates: [  0.5000000000000000,  0.0536477600000000,  0.2375657700000000 ]
     mass: 87.620000
   - symbol: Sr # 30
     coordinates: [  0.0000000000000000,  0.4463522400000000,  0.7375657700000000 ]
     mass: 87.620000
   - symbol: Sr # 31
     coordinates: [  0.5000000000000000,  0.2146210400000000,  0.7471283800000000 ]
     mass: 87.620000
   - symbol: Sr # 32
     coordinates: [  0.0000000000000000,  0.2853789600000000,  0.2471283800000000 ]
     mass: 87.620000
   - symbol: Sr # 33
     coordinates: [  0.0000000000000000,  0.5536477600000000,  0.2375657700000000 ]
     mass: 87.620000
   - symbol: Sr # 34
     coordinates: [  0.5000000000000000,  0.9463522400000000,  0.7375657700000000 ]
     mass: 87.620000
   - symbol: Sr # 35
     coordinates: [  0.0000000000000000,  0.7146210400000000,  0.7471283800000000 ]
     mass: 87.620000
   - symbol: Sr # 36
     coordinates: [  0.5000000000000000,  0.7853789600000000,  0.2471283800000000 ]
     mass: 87.620000
   - symbol: Ta # 37
     coordinates: [  0.0000000000000000,  0.0546787900000000,  0.7397807199999999 ]
     mass: 180.947880
   - symbol: Ta # 38
     coordinates: [  0.5000000000000000,  0.4453212100000000,  0.2397807200000000 ]
     mass: 180.947880
   - symbol: Ta # 39
     coordinates: [  0.0000000000000000,  0.1594114700000000,  0.2424978800000000 ]
     mass: 180.947880
   - symbol: Ta # 40
     coordinates: [  0.5000000000000000,  0.3405885300000000,  0.7424978800000001 ]
     mass: 180.947880
   - symbol: Ta # 41
     coordinates: [  0.5000000000000000,  0.5546787900000000,  0.7397807199999999 ]
     mass: 180.947880
   - symbol: Ta # 42
     coordinates: [  0.0000000000000000,  0.9453212100000000,  0.2397807200000000 ]
     mass: 180.947880
   - symbol: Ta # 43
     coordinates: [  0.5000000000000000,  0.6594114700000000,  0.2424978800000000 ]
     mass: 180.947880
   - symbol: Ta # 44
     coordinates: [  0.0000000000000000,  0.8405885300000000,  0.7424978800000001 ]
     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