Materials id 7440 / NaP / P2_12_12_1 (19)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-7440-20180417.tar.lzma <./mp-7440-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7440/ <https://www.materialsproject.org/materials/mp-7440/>`_

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

.. image:: mp-7440-band.png

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

.. image:: mp-7440-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7440-tprops.png

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

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

::

   lattice:
   - [     5.6003768699999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.9871406699999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.0528875299999996 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.8443140000000000,  0.3311185100000000,  0.7175397100000001 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.3443140000000000,  0.1688814900000000,  0.2824602900000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.1556860000000000,  0.8311185100000000,  0.7824602899999999 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.6556860000000000,  0.6688814900000000,  0.2175397100000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.1153074600000000,  0.6146079200000000,  0.4182329900000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.6153074600000000,  0.8853920800000000,  0.5817670100000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.8846925400000000,  0.1146079200000000,  0.0817670100000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.3846925400000000,  0.3853920800000000,  0.9182329900000000 ]
     mass: 22.989769
   - symbol: P  # 9
     coordinates: [  0.6133524500000000,  0.4432675700000000,  0.4661699500000000 ]
     mass: 30.973762
   - symbol: P  # 10
     coordinates: [  0.1133524500000000,  0.0567324300000000,  0.5338300499999999 ]
     mass: 30.973762
   - symbol: P  # 11
     coordinates: [  0.3866475500000000,  0.9432675700000001,  0.0338300500000000 ]
     mass: 30.973762
   - symbol: P  # 12
     coordinates: [  0.8866475500000000,  0.5567324299999999,  0.9661699500000001 ]
     mass: 30.973762
   - symbol: P  # 13
     coordinates: [  0.3468312000000000,  0.3216146700000000,  0.6170016200000000 ]
     mass: 30.973762
   - symbol: P  # 14
     coordinates: [  0.8468312000000000,  0.1783853300000000,  0.3829983800000000 ]
     mass: 30.973762
   - symbol: P  # 15
     coordinates: [  0.6531688000000000,  0.8216146700000000,  0.8829983800000000 ]
     mass: 30.973762
   - symbol: P  # 16
     coordinates: [  0.1531688000000000,  0.6783853300000000,  0.1170016200000000 ]
     mass: 30.973762
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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