Materials id 17834 / La2SiSeO4 / 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-17834-20180417.tar.lzma <./mp-17834-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17834/ <https://www.materialsproject.org/materials/mp-17834/>`_

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

.. image:: mp-17834-band.png

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

.. image:: mp-17834-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17834-tprops.png

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

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

::

   lattice:
   - [     6.2617422500000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.2744426200000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.1220554800000002 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2683026800000000,  0.5762991300000000,  0.4667842700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2683026800000000,  0.9237008700000000,  0.5332157300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7316973200000000,  0.0762991300000000,  0.0332157300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7316973200000000,  0.4237008700000000,  0.9667842700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7316973200000000,  0.4237008700000000,  0.5332157300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7316973200000000,  0.0762991300000000,  0.4667842700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2683026800000000,  0.9237008700000000,  0.9667842700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2683026800000000,  0.5762991300000000,  0.0332157300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0493420600000000,  0.2673180600000000,  0.3830557300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0493420600000000,  0.2673180600000000,  0.1169442700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9506579400000000,  0.7673180600000000,  0.1169442700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9506579400000000,  0.7326819400000000,  0.8830557300000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9506579400000000,  0.7326819400000000,  0.6169442700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9506579400000000,  0.7673180600000000,  0.3830557300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0493420600000000,  0.2326819400000000,  0.8830557300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0493420600000000,  0.2326819400000000,  0.6169442700000000 ]
     mass: 15.999400
   - symbol: Si # 17
     coordinates: [  0.1116817300000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.8883182700000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Si # 19
     coordinates: [  0.8883182700000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 28.085500
   - symbol: Si # 20
     coordinates: [  0.1116817300000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 28.085500
   - symbol: Se # 21
     coordinates: [  0.5828279800000000,  0.1016230400000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.5828279800000000,  0.3983769600000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.4171720200000000,  0.6016230400000000,  0.7500000000000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.4171720200000000,  0.8983769600000000,  0.2500000000000000 ]
     mass: 78.960000
   - symbol: La # 25
     coordinates: [  0.3933502700000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 138.905470
   - symbol: La # 26
     coordinates: [  0.3933502700000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 138.905470
   - symbol: La # 27
     coordinates: [  0.6066497300000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 138.905470
   - symbol: La # 28
     coordinates: [  0.6066497300000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 138.905470
   - symbol: La # 29
     coordinates: [  0.8738737100000000,  0.4629755400000000,  0.7500000000000000 ]
     mass: 138.905470
   - symbol: La # 30
     coordinates: [  0.8738737100000000,  0.0370244600000000,  0.2500000000000000 ]
     mass: 138.905470
   - symbol: La # 31
     coordinates: [  0.1261262900000000,  0.9629755400000000,  0.7500000000000000 ]
     mass: 138.905470
   - symbol: La # 32
     coordinates: [  0.1261262900000000,  0.5370244600000000,  0.2500000000000000 ]
     mass: 138.905470
   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