Materials id 7703 / DyTaO4 / P2/c (13)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2/c (13) / -P 2yc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-7703-20180417.tar.lzma <./mp-7703-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7703/ <https://www.materialsproject.org/materials/mp-7703/>`_

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

.. image:: mp-7703-band.png

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

.. image:: mp-7703-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7703-tprops.png

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

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

::

   lattice:
   - [     5.1032051999999997,     0.0000000000000000,    -0.0078972400000000 ] # a
   - [     0.0000000000000000,     5.4081886800000003,     0.0000000000000000 ] # b
   - [    -0.6144647100000000,     0.0000000000000000,     5.2506464499999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7338337100000000,  0.4401198100000000,  0.0097431600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2661662900000000,  0.4401198100000000,  0.4902568400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2661662900000000,  0.5598801900000000,  0.9902568400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7338337100000000,  0.5598801900000000,  0.5097431600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2496929500000000,  0.9208174200000000,  0.5990306100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7503070500000000,  0.9208174200000000,  0.9009693900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7503070500000000,  0.0791825800000000,  0.4009693900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2496929500000000,  0.0791825800000000,  0.0990306100000000 ]
     mass: 15.999400
   - symbol: Dy # 9
     coordinates: [  0.0000000000000000,  0.2350067600000000,  0.7500000000000000 ]
     mass: 162.500000
   - symbol: Dy # 10
     coordinates: [  0.0000000000000000,  0.7649932400000000,  0.2500000000000000 ]
     mass: 162.500000
   - symbol: Ta # 11
     coordinates: [  0.5000000000000000,  0.3048570000000000,  0.2500000000000000 ]
     mass: 180.947880
   - symbol: Ta # 12
     coordinates: [  0.5000000000000000,  0.6951430000000000,  0.7500000000000000 ]
     mass: 180.947880
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12

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