Materials id 18157 / SiP2O7 / 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-18157-20180417.tar.lzma <./mp-18157-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18157/ <https://www.materialsproject.org/materials/mp-18157/>`_

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

.. image:: mp-18157-band.png

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

.. image:: mp-18157-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18157-tprops.png

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

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

::

   lattice:
   - [     4.7525776000000004,     0.0000000000000000,     0.0023265500000000 ] # a
   - [     0.0000000000000000,    12.0908429999999996,     0.0000000000000000 ] # b
   - [    -4.5981953999999998,     0.0000000000000000,     7.6814098700000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6810001600000000,  0.7355376500000000,  0.1638003500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3189998400000000,  0.2355376500000000,  0.3361996500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3189998400000000,  0.2644623500000000,  0.8361996500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6810001600000000,  0.7644623500000000,  0.6638003500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0955882800000000,  0.7613829900000000,  0.0698841300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9044117200000000,  0.2613829900000000,  0.4301158700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9044117200000000,  0.2386170100000000,  0.9301158700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0955882800000000,  0.7386170100000000,  0.5698841300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4940842900000000,  0.8120378300000000,  0.8671609600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5059157100000000,  0.3120378300000000,  0.6328390400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5059157100000000,  0.1879621700000000,  0.1328390400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4940842900000000,  0.6879621700000000,  0.3671609600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8371457400000000,  0.5744098700000000,  0.6256621400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1628542600000000,  0.0744098700000000,  0.8743378600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1628542600000000,  0.4255901300000000,  0.3743378600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8371457400000000,  0.9255901300000000,  0.1256621400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3406685100000000,  0.4635432700000000,  0.7606827600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6593314900000000,  0.9635432700000000,  0.7393172400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.6593314900000000,  0.5364567300000000,  0.2393172400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.3406685100000000,  0.0364567300000000,  0.2606827600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.9289498400000000,  0.4362883800000000,  0.8556157000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.0710501600000000,  0.9362883800000000,  0.6443843000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0710501600000000,  0.5637116200000000,  0.1443843000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.9289498400000000,  0.0637116200000000,  0.3556157000000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.2637936900000000,  0.6102100700000000,  0.9380014400000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.7362063100000000,  0.1102100700000000,  0.5619985600000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.7362063100000000,  0.3897899300000000,  0.0619985600000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.2637936900000000,  0.8897899300000000,  0.4380014400000000 ]
     mass: 15.999400
   - symbol: Si # 29
     coordinates: [  0.3771313800000000,  0.6488571900000000,  0.1538427900000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.6228686200000000,  0.1488571900000000,  0.3461572100000000 ]
     mass: 28.085500
   - symbol: Si # 31
     coordinates: [  0.6228686200000000,  0.3511428100000000,  0.8461572100000000 ]
     mass: 28.085500
   - symbol: Si # 32
     coordinates: [  0.3771313800000000,  0.8511428100000000,  0.6538427900000000 ]
     mass: 28.085500
   - symbol: P  # 33
     coordinates: [  0.7768592800000000,  0.8015435900000000,  0.0525754700000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.2231407200000000,  0.3015435900000000,  0.4474245300000000 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.2231407200000000,  0.1984564100000000,  0.9474245300000000 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.7768592800000000,  0.6984564100000000,  0.5525754700000000 ]
     mass: 30.973762
   - symbol: P  # 37
     coordinates: [  0.1022080300000000,  0.9816198400000000,  0.3038326000000000 ]
     mass: 30.973762
   - symbol: P  # 38
     coordinates: [  0.8977919700000000,  0.4816198400000000,  0.1961674000000000 ]
     mass: 30.973762
   - symbol: P  # 39
     coordinates: [  0.8977919700000000,  0.0183801600000000,  0.6961674000000000 ]
     mass: 30.973762
   - symbol: P  # 40
     coordinates: [  0.1022080300000000,  0.5183801600000000,  0.8038326000000000 ]
     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
   - 37
   - 38
   - 39
   - 40

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