Materials id 2874 / In2Si2O7 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-2874-20180417.tar.lzma <./mp-2874-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-2874/ <https://www.materialsproject.org/materials/mp-2874/>`_

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

.. image:: mp-2874-band.png

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

.. image:: mp-2874-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-2874-tprops.png

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

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

::

   lattice:
   - [     6.6325919500000001,     0.0000000000000000,     0.0107226300000000 ] # a
   - [     0.0000000000000000,     8.6590264799999996,     0.0000000000000000 ] # b
   - [    -1.0410084900000001,     0.0000000000000000,     4.6153842200000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2357302200000000,  0.8431416900000001,  0.2185036100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7642697800000000,  0.8431416900000001,  0.7814963900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7642697800000000,  0.1568583100000000,  0.7814963900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2357302200000000,  0.1568583100000000,  0.2185036100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3924561900000000,  0.0000000000000000,  0.7174285400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6075438100000000,  0.0000000000000000,  0.2825714600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7357302200000000,  0.3431416900000000,  0.2185036100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2642697800000000,  0.3431416900000000,  0.7814963900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2642697800000000,  0.6568583099999999,  0.7814963900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7357302200000000,  0.6568583099999999,  0.2185036100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8924561900000000,  0.5000000000000000,  0.7174285400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1075438100000000,  0.5000000000000000,  0.2825714600000000 ]
     mass: 15.999400
   - symbol: Si # 15
     coordinates: [  0.7780801700000000,  0.0000000000000000,  0.5902053800000000 ]
     mass: 28.085500
   - symbol: Si # 16
     coordinates: [  0.2219198300000000,  0.0000000000000000,  0.4097946200000000 ]
     mass: 28.085500
   - symbol: Si # 17
     coordinates: [  0.2780801700000000,  0.5000000000000000,  0.5902053800000000 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.7219198300000000,  0.5000000000000000,  0.4097946200000000 ]
     mass: 28.085500
   - symbol: In # 19
     coordinates: [  0.5000000000000000,  0.1923578700000000,  0.0000000000000000 ]
     mass: 114.818000
   - symbol: In # 20
     coordinates: [  0.5000000000000000,  0.8076421300000000,  0.0000000000000000 ]
     mass: 114.818000
   - symbol: In # 21
     coordinates: [  0.0000000000000000,  0.6923578700000000,  0.0000000000000000 ]
     mass: 114.818000
   - symbol: In # 22
     coordinates: [  0.0000000000000000,  0.3076421300000000,  0.0000000000000000 ]
     mass: 114.818000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22

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