Materials id 5929 / Na5SiP3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5929-20180417.tar.lzma <./mp-5929-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5929/ <https://www.materialsproject.org/materials/mp-5929/>`_

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

.. image:: mp-5929-band.png

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

.. image:: mp-5929-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5929-tprops.png

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

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

::

   lattice:
   - [     7.8935454500000004,     0.0000000000000000,    -0.0121203200000000 ] # a
   - [     0.0000000000000000,     7.2649738700000004,     0.0000000000000000 ] # b
   - [    -7.7410235500000004,     0.0000000000000000,    13.0240732500000007 ] # c
   points:
   - symbol: Na # 1
     coordinates: [  0.9438935899999999,  0.4922369400000000,  0.7571815800000000 ]
     mass: 22.989769
   - symbol: Na # 2
     coordinates: [  0.0561064100000000,  0.9922369400000000,  0.7428184200000000 ]
     mass: 22.989769
   - symbol: Na # 3
     coordinates: [  0.0561064100000000,  0.5077630600000000,  0.2428184200000000 ]
     mass: 22.989769
   - symbol: Na # 4
     coordinates: [  0.9438935899999999,  0.0077630600000000,  0.2571815800000000 ]
     mass: 22.989769
   - symbol: Na # 5
     coordinates: [  0.5851847999999999,  0.0151870300000000,  0.9115665300000000 ]
     mass: 22.989769
   - symbol: Na # 6
     coordinates: [  0.4148152000000000,  0.5151870300000000,  0.5884334700000000 ]
     mass: 22.989769
   - symbol: Na # 7
     coordinates: [  0.4148152000000000,  0.9848129700000000,  0.0884334700000000 ]
     mass: 22.989769
   - symbol: Na # 8
     coordinates: [  0.5851847999999999,  0.4848129700000000,  0.4115665300000000 ]
     mass: 22.989769
   - symbol: Na # 9
     coordinates: [  0.2444198100000000,  0.4716988600000000,  0.0819134300000000 ]
     mass: 22.989769
   - symbol: Na # 10
     coordinates: [  0.7555801900000000,  0.9716988600000001,  0.4180865700000000 ]
     mass: 22.989769
   - symbol: Na # 11
     coordinates: [  0.7555801900000000,  0.5283011399999999,  0.9180865700000000 ]
     mass: 22.989769
   - symbol: Na # 12
     coordinates: [  0.2444198100000000,  0.0283011400000000,  0.5819134300000000 ]
     mass: 22.989769
   - symbol: Na # 13
     coordinates: [  0.6635786100000000,  0.8446319200000000,  0.7412501200000000 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.3364213900000000,  0.3446319200000000,  0.7587498800000000 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.3364213900000000,  0.1553680800000000,  0.2587498800000000 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.6635786100000000,  0.6553680800000000,  0.2412501200000000 ]
     mass: 22.989769
   - symbol: Na # 17
     coordinates: [  0.3415468500000000,  0.6633024199999999,  0.9190421700000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.6584531500000000,  0.1633024200000000,  0.5809578300000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.6584531500000000,  0.3366975800000000,  0.0809578300000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.3415468500000000,  0.8366975800000001,  0.4190421700000000 ]
     mass: 22.989769
   - symbol: Si # 21
     coordinates: [  0.9879026000000000,  0.3616281900000000,  0.4166089300000000 ]
     mass: 28.085500
   - symbol: Si # 22
     coordinates: [  0.0120974000000000,  0.8616281900000000,  0.0833910700000000 ]
     mass: 28.085500
   - symbol: Si # 23
     coordinates: [  0.0120974000000000,  0.6383718100000000,  0.5833910700000000 ]
     mass: 28.085500
   - symbol: Si # 24
     coordinates: [  0.9879026000000000,  0.1383718100000000,  0.9166089300000000 ]
     mass: 28.085500
   - symbol: P  # 25
     coordinates: [  0.2581288800000000,  0.2582446100000000,  0.9205350400000000 ]
     mass: 30.973762
   - symbol: P  # 26
     coordinates: [  0.7418711200000000,  0.7582446100000000,  0.5794649600000000 ]
     mass: 30.973762
   - symbol: P  # 27
     coordinates: [  0.7418711200000000,  0.7417553900000000,  0.0794649600000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.2581288800000000,  0.2417553900000000,  0.4205350400000000 ]
     mass: 30.973762
   - symbol: P  # 29
     coordinates: [  0.7004708600000000,  0.2296011900000000,  0.7783474900000000 ]
     mass: 30.973762
   - symbol: P  # 30
     coordinates: [  0.2995291400000000,  0.7296011900000000,  0.7216525100000000 ]
     mass: 30.973762
   - symbol: P  # 31
     coordinates: [  0.2995291400000000,  0.7703988100000000,  0.2216525100000000 ]
     mass: 30.973762
   - symbol: P  # 32
     coordinates: [  0.7004708600000000,  0.2703988100000000,  0.2783474900000000 ]
     mass: 30.973762
   - symbol: P  # 33
     coordinates: [  0.0204177300000000,  0.6808999900000000,  0.4346086300000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.9795822700000000,  0.1808999900000000,  0.0653913700000000 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.9795822700000000,  0.3191000100000000,  0.5653913699999999 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.0204177300000000,  0.8191000100000000,  0.9346086300000001 ]
     mass: 30.973762
   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

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