Materials id 16804 / LiCaPO4 / P31c (159)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P31c (159) / P 3 -2c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-16804-20180417.tar.lzma <./mp-16804-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16804/ <https://www.materialsproject.org/materials/mp-16804/>`_

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

.. image:: mp-16804-band.png

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

.. image:: mp-16804-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16804-tprops.png

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

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

::

   lattice:
   - [     7.4966018900000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.7483009500000000,     6.4922476700000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.9689877599999992 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.0446622500000000,  0.2377366200000000,  0.2573462000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.7622633800000000,  0.8069256400000000,  0.2573462000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.1930743600000000,  0.9553377500000000,  0.2573462000000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.2377366200000000,  0.0446622500000000,  0.7573462000000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.8069256400000000,  0.7622633800000000,  0.7573462000000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.9553377500000000,  0.1930743600000000,  0.7573462000000000 ]
     mass: 6.941000
   - symbol: O  # 7
     coordinates: [  0.7717944400000000,  0.5545516500000000,  0.6264485500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5306138300000000,  0.6751725900000000,  0.8072746200000001 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3248274100000000,  0.8554412400000000,  0.8072746200000001 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1445587600000000,  0.4693861700000000,  0.8072746200000001 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6751725900000000,  0.5306138300000000,  0.3072746200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8554412400000000,  0.3248274100000000,  0.3072746200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4693861700000000,  0.1445587600000000,  0.3072746200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.7827572100000000,  0.2282055600000000,  0.6264485500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8398298800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.4454483500000000,  0.2172427900000000,  0.6264485500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2282055600000000,  0.7827572100000000,  0.1264485500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.5545516500000000,  0.7717944400000000,  0.1264485500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1574584600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6574584600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3398298800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2258060600000000,  0.1250909300000000,  0.9477387600000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0996862800000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5996862800000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.7741939400000000,  0.8992848800000000,  0.4477387600000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8749090700000000,  0.1007151200000000,  0.9477387600000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8992848800000000,  0.7741939400000000,  0.9477387600000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1250909300000000,  0.2258060600000000,  0.4477387600000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.1007151200000000,  0.8749090700000000,  0.4477387600000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.2172427900000000,  0.4454483500000000,  0.1264485500000000 ]
     mass: 15.999400
   - symbol: P  # 31
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0017330300000000 ]
     mass: 30.973762
   - symbol: P  # 32
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7560510700000000 ]
     mass: 30.973762
   - symbol: P  # 33
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2560510700000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6847815900000001 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1847815900000000 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5017330300000000 ]
     mass: 30.973762
   - symbol: Ca # 37
     coordinates: [  0.0195647200000000,  0.5336496700000000,  0.4840784000000000 ]
     mass: 40.078000
   - symbol: Ca # 38
     coordinates: [  0.9804352800000000,  0.5140849600000000,  0.9840784000000000 ]
     mass: 40.078000
   - symbol: Ca # 39
     coordinates: [  0.4859150400000000,  0.4663503300000000,  0.9840784000000000 ]
     mass: 40.078000
   - symbol: Ca # 40
     coordinates: [  0.5336496700000000,  0.0195647200000000,  0.9840784000000000 ]
     mass: 40.078000
   - symbol: Ca # 41
     coordinates: [  0.5140849600000000,  0.9804352800000000,  0.4840784000000000 ]
     mass: 40.078000
   - symbol: Ca # 42
     coordinates: [  0.4663503300000000,  0.4859150400000000,  0.4840784000000000 ]
     mass: 40.078000
   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
   - 41
   - 42

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