Materials id 766 / As2Ru / Pnnm (58)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnnm (58) / -P 2 2n
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-766-20180417.tar.lzma <./mp-766-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-766/ <https://www.materialsproject.org/materials/mp-766/>`_

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

.. image:: mp-766-band.png

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

.. image:: mp-766-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-766-tprops.png

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

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

::

   lattice:
   - [     5.4231695799999997,    -0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.1612294600000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     2.9606485100000000 ] # c
   points:
   - symbol: As # 1
     coordinates: [  0.3294699600000000,  0.8649327400000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 2
     coordinates: [  0.6705300400000000,  0.1350672600000000,  0.5000000000000000 ]
     mass: 74.921600
   - symbol: As # 3
     coordinates: [  0.1705300400000000,  0.3649327400000000, -0.0000000000000000 ]
     mass: 74.921600
   - symbol: As # 4
     coordinates: [  0.8294699600000000,  0.6350672600000000,  0.0000000000000000 ]
     mass: 74.921600
   - symbol: Ru # 5
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 101.070000
   - symbol: Ru # 6
     coordinates: [ -0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 101.070000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6

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