Materials id 16996 / Li3GaSiO5 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16996-20180417.tar.lzma <./mp-16996-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16996/ <https://www.materialsproject.org/materials/mp-16996/>`_

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

.. image:: mp-16996-band.png

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

.. image:: mp-16996-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16996-tprops.png

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

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

::

   lattice:
   - [     5.3831788800000000,     0.0000000600000000,     0.0000000000000000 ] # a
   - [     0.0000001800000000,    15.5716061999999997,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.8455727399999997 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.8327145300000000,  0.4069462000000000,  0.5009627900000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.1672854700000000,  0.5930538000000000,  0.0009627900000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.6672854800000000,  0.9069462000000000,  0.0009628000000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.3327145200000000,  0.0930538000000000,  0.5009628000000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.3352290000000000,  0.5050977000000000,  0.5041814200000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.6647710000000000,  0.4949023000000000,  0.0041814200000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.1647709800000000,  0.0050977000000000,  0.0041814300000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.8352290200000000,  0.9949023000000000,  0.5041814300000000 ]
     mass: 6.941000
   - symbol: Li # 9
     coordinates: [  0.3234494000000000,  0.6954238100000000,  0.5008969599999999 ]
     mass: 6.941000
   - symbol: Li # 10
     coordinates: [  0.6765506000000000,  0.3045761900000000,  0.0008969600000000 ]
     mass: 6.941000
   - symbol: Li # 11
     coordinates: [  0.1765506100000000,  0.1954238000000000,  0.0008969600000000 ]
     mass: 6.941000
   - symbol: Li # 12
     coordinates: [  0.8234493899999999,  0.8045762000000000,  0.5008969599999999 ]
     mass: 6.941000
   - symbol: O  # 13
     coordinates: [  0.6593733100000000,  0.2969036300000000,  0.5965262800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3187545100000000,  0.8951550900000000,  0.1590639700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8187546400000000,  0.6048448300000000,  0.1590639100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6812454900000000,  0.1048449100000000,  0.6590639700000001 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8169790800000000,  0.0137803200000000,  0.1048175500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1830209200000000,  0.9862196800000000,  0.6048175500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.6830208500000000,  0.5137803000000000,  0.6048175700000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.3169791500000000,  0.4862197000000000,  0.1048175700000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.3790000500000000,  0.1015386200000000,  0.1025041300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6209999500000000,  0.8984613800000000,  0.6025041300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.1210001400000000,  0.6015386200000000,  0.6025042000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8789998600000000,  0.3984613800000000,  0.1025042000000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.8133814200000000,  0.1874280100000000,  0.1148411000000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.1866185800000000,  0.8125719900000000,  0.6148411000000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6866185000000000,  0.6874280300000000,  0.6148407299999999 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.3133815000000000,  0.3125719700000000,  0.1148407300000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.8406269500000000,  0.7969036800000000,  0.0965263000000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.1593730500000000,  0.2030963200000000,  0.5965263000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.1812453600000000,  0.3951551700000000,  0.6590639100000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.3406266900000000,  0.7030963700000000,  0.0965262800000000 ]
     mass: 15.999400
   - symbol: Si # 33
     coordinates: [  0.1659144200000000,  0.4023841800000000,  0.0043312900000000 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.8340855800000000,  0.5976158200000000,  0.5043312900000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.3340855800000000,  0.9023841700000000,  0.5043313400000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.6659144200000000,  0.0976158300000000,  0.0043313400000000 ]
     mass: 28.085500
   - symbol: Ga # 37
     coordinates: [  0.3308748600000000,  0.3007160300000000,  0.4988747200000000 ]
     mass: 69.723000
   - symbol: Ga # 38
     coordinates: [  0.6691251400000000,  0.6992839700000000,  0.9988747200000000 ]
     mass: 69.723000
   - symbol: Ga # 39
     coordinates: [  0.1691252000000000,  0.8007161000000000,  0.9988745700000000 ]
     mass: 69.723000
   - symbol: Ga # 40
     coordinates: [  0.8308748000000000,  0.1992839000000000,  0.4988745700000000 ]
     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