Materials id 23740 / Mg2PHO5 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23740-20180417.tar.lzma <./mp-23740-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23740/ <https://www.materialsproject.org/materials/mp-23740/>`_

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

.. image:: mp-23740-band.png

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

.. image:: mp-23740-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23740-tprops.png

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

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

::

   lattice:
   - [     8.2936052500000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.1554546300000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.3603738400000003 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.4483248600000000,  0.2500000000000000,  0.7291859000000001 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.5516751400000000,  0.7500000000000000,  0.2708141000000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.0516751400000000,  0.7500000000000000,  0.2291859000000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.9483248600000000,  0.2500000000000000,  0.7708140999999999 ]
     mass: 1.007940
   - symbol: O  # 5
     coordinates: [  0.5404143200000000,  0.2500000000000000,  0.8133985500000001 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4595856800000000,  0.7500000000000000,  0.1866014500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9595856800000000,  0.7500000000000000,  0.3133985500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0404143200000000,  0.2500000000000000,  0.6866014499999999 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4781671600000000,  0.2500000000000000,  0.4433827200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5218328400000000,  0.7500000000000000,  0.5566172800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0218328400000000,  0.7500000000000000,  0.9433827200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9781671600000000,  0.2500000000000000,  0.0566172800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7208215200000000,  0.4547373300000000,  0.1246365400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2791784800000000,  0.9547373300000001,  0.8753634600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.7791784800000000,  0.5452626699999999,  0.6246365400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.2208215200000000,  0.0452626700000000,  0.3753634600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2791784800000000,  0.5452626699999999,  0.8753634600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7208215200000000,  0.0452626700000000,  0.1246365400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2208215200000000,  0.4547373300000000,  0.3753634600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7791784800000000,  0.9547373300000001,  0.6246365400000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8657969000000000,  0.2500000000000000,  0.3731441600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1342031000000000,  0.7500000000000000,  0.6268558400000001 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6342031000000000,  0.7500000000000000,  0.8731441599999999 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3657969000000000,  0.2500000000000000,  0.1268558400000000 ]
     mass: 15.999400
   - symbol: Mg # 25
     coordinates: [  0.6782411900000000,  0.2500000000000000,  0.5775622200000000 ]
     mass: 24.305000
   - symbol: Mg # 26
     coordinates: [  0.3217588100000000,  0.7500000000000000,  0.4224377800000000 ]
     mass: 24.305000
   - symbol: Mg # 27
     coordinates: [  0.8217588100000000,  0.7500000000000000,  0.0775622200000000 ]
     mass: 24.305000
   - symbol: Mg # 28
     coordinates: [  0.1782411900000000,  0.2500000000000000,  0.9224377800000000 ]
     mass: 24.305000
   - symbol: Mg # 29
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 30
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 31
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 32
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: P  # 33
     coordinates: [  0.3230381600000000,  0.2500000000000000,  0.3346418400000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.6769618400000000,  0.7500000000000000,  0.6653581600000000 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.1769618400000000,  0.7500000000000000,  0.8346418400000000 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.8230381600000000,  0.2500000000000000,  0.1653581600000000 ]
     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