Materials id 10620 / LiPrO2 / 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-10620-20180417.tar.lzma <./mp-10620-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10620/ <https://www.materialsproject.org/materials/mp-10620/>`_

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

.. image:: mp-10620-band.png

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

.. image:: mp-10620-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10620-tprops.png

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

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

::

   lattice:
   - [     5.7795405400000002,     0.0000000000000000,    -0.0148829100000000 ] # a
   - [     0.0000000000000000,     6.1023258699999996,     0.0000000000000000 ] # b
   - [    -1.2599353300000000,     0.0000000000000000,     5.6179488199999996 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.1606945700000000,  0.6398815600000000,  0.6772706500000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.8393054300000000,  0.3601184400000000,  0.3227293500000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.1606945700000000,  0.8601184400000000,  0.1772706500000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.8393054300000000,  0.1398815600000000,  0.8227293500000000 ]
     mass: 6.941000
   - symbol: O  # 5
     coordinates: [  0.5890158500000000,  0.2610491000000000,  0.5170689700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5890158500000000,  0.2389509000000000,  0.0170689700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4109841500000000,  0.7610491000000000,  0.9829310300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4109841500000000,  0.7389509000000000,  0.4829310300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0714512900000000,  0.1314638500000000,  0.2929687900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9285487100000001,  0.6314638500000000,  0.2070312100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9285487100000001,  0.8685361500000000,  0.7070312100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0714512900000000,  0.3685361500000000,  0.7929687900000000 ]
     mass: 15.999400
   - symbol: Pr # 13
     coordinates: [  0.2993672700000000,  0.4306567100000000,  0.1967500000000000 ]
     mass: 140.907650
   - symbol: Pr # 14
     coordinates: [  0.7006327300000000,  0.9306567100000001,  0.3032500000000000 ]
     mass: 140.907650
   - symbol: Pr # 15
     coordinates: [  0.7006327300000000,  0.5693432899999999,  0.8032500000000000 ]
     mass: 140.907650
   - symbol: Pr # 16
     coordinates: [  0.2993672700000000,  0.0693432900000000,  0.6967500000000000 ]
     mass: 140.907650
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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