Materials id 17891 / NaYSiO4 / 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-17891-20180417.tar.lzma <./mp-17891-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17891/ <https://www.materialsproject.org/materials/mp-17891/>`_

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

.. image:: mp-17891-band.png

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

.. image:: mp-17891-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17891-tprops.png

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

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

::

   lattice:
   - [    11.1594358200000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.3932170900000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.1303289000000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1134115200000000,  0.2500000000000000,  0.7451494200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8865884800000000,  0.7500000000000000,  0.2548505800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6134115200000000,  0.2500000000000000,  0.7548505800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3865884800000000,  0.7500000000000000,  0.2451494200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0380124600000000,  0.7500000000000000,  0.8339048800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9619875400000000,  0.2500000000000000,  0.1660951200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5380124600000000,  0.7500000000000000,  0.6660951200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4619875400000000,  0.2500000000000000,  0.3339048800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3281302100000000,  0.5507715399999999,  0.7010613999999999 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6718697900000000,  0.0507715400000000,  0.2989386000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8281302100000000,  0.5507715399999999,  0.7989386000000001 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1718697900000000,  0.0507715400000000,  0.2010614000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1718697900000000,  0.4492284600000000,  0.2010614000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8281302100000000,  0.9492284600000001,  0.7989386000000001 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6718697900000000,  0.4492284600000000,  0.2989386000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3281302100000000,  0.9492284600000001,  0.7010613999999999 ]
     mass: 15.999400
   - symbol: Na # 17
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 19
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 20
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Si # 21
     coordinates: [  0.4000869000000000,  0.7500000000000000,  0.5598170200000000 ]
     mass: 28.085500
   - symbol: Si # 22
     coordinates: [  0.9000869000000000,  0.7500000000000000,  0.9401829800000000 ]
     mass: 28.085500
   - symbol: Si # 23
     coordinates: [  0.5999131000000000,  0.2500000000000000,  0.4401829800000000 ]
     mass: 28.085500
   - symbol: Si # 24
     coordinates: [  0.0999131000000000,  0.2500000000000000,  0.0598170200000000 ]
     mass: 28.085500
   - symbol: Y  # 25
     coordinates: [  0.2800901400000000,  0.2500000000000000,  0.4973482300000000 ]
     mass: 88.905850
   - symbol: Y  # 26
     coordinates: [  0.7199098600000000,  0.7500000000000000,  0.5026517700000001 ]
     mass: 88.905850
   - symbol: Y  # 27
     coordinates: [  0.7800901400000000,  0.2500000000000000,  0.0026517700000000 ]
     mass: 88.905850
   - symbol: Y  # 28
     coordinates: [  0.2199098600000000,  0.7500000000000000,  0.9973482299999999 ]
     mass: 88.905850
   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

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