Materials id 6241 / LiGa(SiO3)2 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6241-20180417.tar.lzma <./mp-6241-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6241/ <https://www.materialsproject.org/materials/mp-6241/>`_

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

.. image:: mp-6241-band.png

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

.. image:: mp-6241-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6241-tprops.png

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

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

::

   lattice:
   - [     9.1844121500000000,     0.0000000000000000,    -0.0466189900000000 ] # a
   - [     0.0000000000000000,     8.6056540600000009,     0.0000000000000000 ] # b
   - [    -1.1036991899999999,     0.0000000000000000,     5.1222436699999996 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.2490395300000000,  0.9921373900000000,  0.0189234300000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.7509604700000000,  0.4921373900000000,  0.4810765700000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.7509604700000000,  0.0078626100000000,  0.9810765700000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.2490395300000000,  0.5078626100000000,  0.5189234300000000 ]
     mass: 6.941000
   - symbol: O  # 5
     coordinates: [  0.1146628300000000,  0.0136610300000000,  0.3057357900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8640895000000000,  0.8323516500000000,  0.2004059400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1359105000000000,  0.3323516500000000,  0.2995940600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1359105000000000,  0.1676483500000000,  0.7995940600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8640895000000000,  0.6676483500000000,  0.7004059400000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3655428300000000,  0.3332451300000000,  0.7396564200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6344571700000000,  0.8332451300000000,  0.7603435800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6344571700000000,  0.6667548700000000,  0.2603435800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3655428300000000,  0.1667548700000000,  0.2396564200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1107532500000000,  0.7300863900000000,  0.5255868200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8853371700000000,  0.5136610300000000,  0.1942642100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8853371700000000,  0.9863389700000000,  0.6942642100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6061843700000000,  0.2861571200000000,  0.1116772400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3938156300000000,  0.7861571200000000,  0.3883227600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3938156300000000,  0.7138428800000000,  0.8883227600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6061843700000000,  0.2138428800000000,  0.6116772400000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8892467500000000,  0.2699136100000000,  0.4744131800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.8892467500000000,  0.2300863900000000,  0.9744131800000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6244299800000001,  0.5039801800000000,  0.7618520500000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.1107532500000000,  0.7699136100000000,  0.0255868200000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.6244299800000001,  0.9960198200000000,  0.2618520500000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3755700200000000,  0.4960198200000000,  0.2381479500000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.3755700200000000,  0.0039801800000000,  0.7381479500000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1146628300000000,  0.4863389700000000,  0.8057357900000000 ]
     mass: 15.999400
   - symbol: Si # 29
     coordinates: [  0.9518025900000000,  0.3409171500000000,  0.2279527600000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.5503210700000000,  0.3396030800000000,  0.8060536100000000 ]
     mass: 28.085500
   - symbol: Si # 31
     coordinates: [  0.4496789300000000,  0.8396030799999999,  0.6939463900000000 ]
     mass: 28.085500
   - symbol: Si # 32
     coordinates: [  0.4496789300000000,  0.6603969200000001,  0.1939463900000000 ]
     mass: 28.085500
   - symbol: Si # 33
     coordinates: [  0.5503210700000000,  0.1603969200000000,  0.3060536100000000 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.0481974100000000,  0.8409171500000000,  0.2720472400000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.9518025900000000,  0.1590828500000000,  0.7279527600000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.0481974100000000,  0.6590828500000000,  0.7720472400000000 ]
     mass: 28.085500
   - symbol: Ga # 37
     coordinates: [  0.2503749700000000,  0.3498262900000000,  0.0202827800000000 ]
     mass: 69.723000
   - symbol: Ga # 38
     coordinates: [  0.2503749700000000,  0.1501737100000000,  0.5202827799999999 ]
     mass: 69.723000
   - symbol: Ga # 39
     coordinates: [  0.7496250300000000,  0.6501737100000000,  0.9797172200000001 ]
     mass: 69.723000
   - symbol: Ga # 40
     coordinates: [  0.7496250300000000,  0.8498262900000000,  0.4797172200000000 ]
     mass: 69.723000
   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
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40

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