Materials id 9657 / LiAsO3 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-9657-20180417.tar.lzma <./mp-9657-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-9657/ <https://www.materialsproject.org/materials/mp-9657/>`_

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

.. image:: mp-9657-band.png

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

.. image:: mp-9657-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-9657-tprops.png

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

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

::

   lattice:
   - [     4.8302931999999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.4151465999999999,     4.1831566300000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    14.1790909599999999 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1339163300000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1994170000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4672496700000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5327503300000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8005830000000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8660836700000000 ]
     mass: 6.941000
   - symbol: O  # 7
     coordinates: [  0.0347867400000000,  0.7099962500000000,  0.2600058600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6752095000000000,  0.9652132600000000,  0.2600058600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3766629100000000,  0.0085428400000000,  0.0733274800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6318799300000000,  0.6233370900000000,  0.0733274800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9914571599999999,  0.3681200700000000,  0.0733274800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2900037500000000,  0.3247905000000000,  0.2600058600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7014534100000001,  0.0433295800000000,  0.5933391900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3418761700000000,  0.2985465900000000,  0.5933391900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0433295800000000,  0.3418761700000000,  0.4066608100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.2985465900000000,  0.9566704200000000,  0.4066608100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6581238300000000,  0.7014534100000001,  0.4066608100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.9566704200000000,  0.6581238300000000,  0.5933391900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3681200700000000,  0.3766629100000000,  0.9266725200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0085428400000000,  0.6318799300000000,  0.9266725200000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7099962500000000,  0.6752095000000000,  0.7399941400000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.9652132600000000,  0.2900037500000000,  0.7399941400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3247905000000000,  0.0347867400000000,  0.7399941400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6233370900000000,  0.9914571599999999,  0.9266725200000000 ]
     mass: 15.999400
   - symbol: As # 25
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0055573800000000 ]
     mass: 74.921600
   - symbol: As # 26
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3277759600000000 ]
     mass: 74.921600
   - symbol: As # 27
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3388907100000000 ]
     mass: 74.921600
   - symbol: As # 28
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6611092900000000 ]
     mass: 74.921600
   - symbol: As # 29
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6722240400000000 ]
     mass: 74.921600
   - symbol: As # 30
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9944426200000001 ]
     mass: 74.921600
   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

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