Materials id 17633 / Er2SiSeO4 / Pbcm (57)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbcm (57) / -P 2c 2b
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17633-20180417.tar.lzma <./mp-17633-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17633/ <https://www.materialsproject.org/materials/mp-17633/>`_

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

.. image:: mp-17633-band.png

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

.. image:: mp-17633-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17633-tprops.png

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

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

::

   lattice:
   - [     5.9256968600000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     6.8291529400000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.6241622600000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2782407000000000,  0.4341807900000000,  0.0330178500000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2782407000000000,  0.0658192100000000,  0.9669821500000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7217593000000000,  0.9341807900000000,  0.4669821500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7217593000000000,  0.5658192100000000,  0.5330178500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7217593000000000,  0.5658192100000000,  0.9669821500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7217593000000000,  0.9341807900000000,  0.0330178500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2782407000000000,  0.0658192100000000,  0.5330178500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2782407000000000,  0.4341807900000000,  0.4669821500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0585627400000000,  0.7427736700000001,  0.1223715000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0585627400000000,  0.7427736700000001,  0.3776285000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9414372600000001,  0.2427736700000000,  0.3776285000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9414372600000001,  0.2572263300000000,  0.6223715000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9414372600000001,  0.2572263300000000,  0.8776285000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9414372600000001,  0.2427736700000000,  0.1223715000000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0585627400000000,  0.7572263299999999,  0.6223715000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0585627400000000,  0.7572263299999999,  0.8776285000000000 ]
     mass: 15.999400
   - symbol: Si # 17
     coordinates: [  0.1119151300000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.8880848700000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Si # 19
     coordinates: [  0.8880848700000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 28.085500
   - symbol: Si # 20
     coordinates: [  0.1119151300000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 28.085500
   - symbol: Se # 21
     coordinates: [  0.5797781100000000,  0.8744840699999999,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.5797781100000000,  0.6255159300000001,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.4202218900000000,  0.3744840700000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.4202218900000000,  0.1255159300000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Er # 25
     coordinates: [  0.6069324000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 167.259000
   - symbol: Er # 26
     coordinates: [  0.6069324000000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 167.259000
   - symbol: Er # 27
     coordinates: [  0.3930676000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 167.259000
   - symbol: Er # 28
     coordinates: [  0.3930676000000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 167.259000
   - symbol: Er # 29
     coordinates: [  0.8676114400000000,  0.5267731600000000,  0.7500000000000000 ]
     mass: 167.259000
   - symbol: Er # 30
     coordinates: [  0.8676114400000000,  0.9732268400000000,  0.2500000000000000 ]
     mass: 167.259000
   - symbol: Er # 31
     coordinates: [  0.1323885600000000,  0.0267731600000000,  0.7500000000000000 ]
     mass: 167.259000
   - symbol: Er # 32
     coordinates: [  0.1323885600000000,  0.4732268400000000,  0.2500000000000000 ]
     mass: 167.259000
   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

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