Materials id 1707 / BaN6 / P2_1/m (11)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/m (11) / -P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-1707-20180417.tar.lzma <./mp-1707-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-1707/ <https://www.materialsproject.org/materials/mp-1707/>`_

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

.. image:: mp-1707-band.png

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

.. image:: mp-1707-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-1707-tprops.png

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

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

::

   lattice:
   - [     5.4420312900000001,     0.0000000000000000,    -0.0083365400000000 ] # a
   - [     0.0000000000000000,     4.3531758900000002,     0.0000000000000000 ] # b
   - [    -1.5353489499999999,     0.0000000000000000,     9.4511757400000000 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.7930265700000000,  0.2500000000000000,  0.6675268600000001 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.2069734300000000,  0.7500000000000000,  0.3324731400000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.6378652700000000,  0.7500000000000000,  0.9044149000000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.3621347300000000,  0.2500000000000000,  0.0955851000000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.8514230800000000,  0.7500000000000000,  0.8920124200000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.1485769200000000,  0.2500000000000000,  0.1079875800000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.0635645300000000,  0.7500000000000000,  0.8819193700000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.9364354700000000,  0.2500000000000000,  0.1180806300000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.2784689900000000,  0.7500000000000000,  0.5830165200000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.7215310100000000,  0.2500000000000000,  0.4169834800000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.2428808400000000,  0.7500000000000000,  0.4576737900000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.7571191600000000,  0.2500000000000000,  0.5423262100000000 ]
     mass: 14.006700
   - symbol: Ba # 13
     coordinates: [  0.3295970600000000,  0.2500000000000000,  0.7831758100000000 ]
     mass: 137.327000
   - symbol: Ba # 14
     coordinates: [  0.6704029400000000,  0.7500000000000000,  0.2168241900000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14

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