Materials id 5012 / Li2SiO3 / Cmc2_1 (36)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5012-20180417.tar.lzma <./mp-5012-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5012/ <https://www.materialsproject.org/materials/mp-5012/>`_

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

.. image:: mp-5012-band.png

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

.. image:: mp-5012-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5012-tprops.png

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

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

::

   lattice:
   - [     9.3777830600000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.3740660800000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.6597459199999998 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.6736715599999999,  0.1570136400000000,  0.9958781700000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.8263284400000001,  0.3429863600000000,  0.4958781700000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.6736715599999999,  0.8429863600000000,  0.4958781700000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.8263284400000001,  0.6570136400000000,  0.9958781700000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.1736715600000000,  0.6570136400000000,  0.9958781700000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.3263284400000000,  0.8429863600000000,  0.4958781700000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.1736715600000000,  0.3429863600000000,  0.4958781700000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.3263284400000000,  0.1570136400000000,  0.9958781700000000 ]
     mass: 6.941000
   - symbol: O  # 9
     coordinates: [  0.5000000000000000,  0.3827037600000000,  0.1412651500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8540790300000000,  0.6894114099999999,  0.5818836300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6459209700000000,  0.1894114100000000,  0.5818836300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5000000000000000,  0.6172962400000001,  0.6412651500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8540790300000000,  0.3105885900000000,  0.0818836300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6459209700000000,  0.8105885900000001,  0.0818836300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0000000000000000,  0.8827037599999999,  0.1412651500000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3540790300000000,  0.1894114100000000,  0.5818836300000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.1459209700000000,  0.6894114099999999,  0.5818836300000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0000000000000000,  0.1172962400000000,  0.6412651500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3540790300000000,  0.8105885900000001,  0.0818836300000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1459209700000000,  0.3105885900000000,  0.0818836300000000 ]
     mass: 15.999400
   - symbol: Si # 21
     coordinates: [  0.5000000000000000,  0.3274881100000000,  0.4984112400000000 ]
     mass: 28.085500
   - symbol: Si # 22
     coordinates: [  0.5000000000000000,  0.6725118900000000,  0.9984112400000000 ]
     mass: 28.085500
   - symbol: Si # 23
     coordinates: [  0.0000000000000000,  0.8274881100000000,  0.4984112400000000 ]
     mass: 28.085500
   - symbol: Si # 24
     coordinates: [  0.0000000000000000,  0.1725118900000000,  0.9984112400000000 ]
     mass: 28.085500
   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

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