Materials id 23421 / Yb2LiCl5 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23421-20180417.tar.lzma <./mp-23421-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23421/ <https://www.materialsproject.org/materials/mp-23421/>`_

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

.. image:: mp-23421-band.png

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

.. image:: mp-23421-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23421-tprops.png

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

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

::

   lattice:
   - [    14.7129788599999998,     0.0000000000000000,    -0.0533752200000000 ] # a
   - [     0.0000000000000000,     6.3074585799999996,     0.0000000000000000 ] # b
   - [    -0.6762184999999999,     0.0000000000000000,     6.9237646000000002 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Cl # 5
     coordinates: [  0.0893083100000000,  0.3799485100000000,  0.4254494100000000 ]
     mass: 35.453000
   - symbol: Cl # 6
     coordinates: [  0.0000000000000000,  0.9310499100000000,  0.2500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 7
     coordinates: [  0.5000000000000000,  0.5689500900000000,  0.7500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 8
     coordinates: [  0.2197341400000000,  0.9239446600000000,  0.3163926700000000 ]
     mass: 35.453000
   - symbol: Cl # 9
     coordinates: [  0.2802658600000000,  0.5760553400000000,  0.6836073300000000 ]
     mass: 35.453000
   - symbol: Cl # 10
     coordinates: [  0.2197341400000000,  0.0760553400000000,  0.8163926700000000 ]
     mass: 35.453000
   - symbol: Cl # 11
     coordinates: [  0.2802658600000000,  0.4239446600000000,  0.1836073300000000 ]
     mass: 35.453000
   - symbol: Cl # 12
     coordinates: [  0.4106916900000000,  0.1200514900000000,  0.5745505900000000 ]
     mass: 35.453000
   - symbol: Cl # 13
     coordinates: [  0.0893083100000000,  0.6200514900000000,  0.9254494100000000 ]
     mass: 35.453000
   - symbol: Cl # 14
     coordinates: [  0.4106916900000000,  0.8799485100000000,  0.0745505900000000 ]
     mass: 35.453000
   - symbol: Cl # 15
     coordinates: [  0.5893083099999999,  0.8799485100000000,  0.4254494100000000 ]
     mass: 35.453000
   - symbol: Cl # 16
     coordinates: [  0.5000000000000000,  0.4310499100000000,  0.2500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 17
     coordinates: [  0.0000000000000000,  0.0689500900000000,  0.7500000000000000 ]
     mass: 35.453000
   - symbol: Cl # 18
     coordinates: [  0.7197341400000000,  0.4239446600000000,  0.3163926700000000 ]
     mass: 35.453000
   - symbol: Cl # 19
     coordinates: [  0.7802658600000000,  0.0760553400000000,  0.6836073300000000 ]
     mass: 35.453000
   - symbol: Cl # 20
     coordinates: [  0.7197341400000000,  0.5760553400000000,  0.8163926700000000 ]
     mass: 35.453000
   - symbol: Cl # 21
     coordinates: [  0.7802658600000000,  0.9239446600000000,  0.1836073300000000 ]
     mass: 35.453000
   - symbol: Cl # 22
     coordinates: [  0.9106916900000001,  0.6200514900000000,  0.5745505900000000 ]
     mass: 35.453000
   - symbol: Cl # 23
     coordinates: [  0.5893083099999999,  0.1200514900000000,  0.9254494100000000 ]
     mass: 35.453000
   - symbol: Cl # 24
     coordinates: [  0.9106916900000001,  0.3799485100000000,  0.0745505900000000 ]
     mass: 35.453000
   - symbol: Yb # 25
     coordinates: [  0.1032136500000000,  0.7744136900000000,  0.5719215600000001 ]
     mass: 173.040000
   - symbol: Yb # 26
     coordinates: [  0.1032136500000000,  0.2255863100000000,  0.0719215600000000 ]
     mass: 173.040000
   - symbol: Yb # 27
     coordinates: [  0.3967863500000000,  0.7255863100000000,  0.4280784400000000 ]
     mass: 173.040000
   - symbol: Yb # 28
     coordinates: [  0.3967863500000000,  0.2744136900000000,  0.9280784399999999 ]
     mass: 173.040000
   - symbol: Yb # 29
     coordinates: [  0.6032136500000000,  0.2744136900000000,  0.5719215600000001 ]
     mass: 173.040000
   - symbol: Yb # 30
     coordinates: [  0.6032136500000000,  0.7255863100000000,  0.0719215600000000 ]
     mass: 173.040000
   - symbol: Yb # 31
     coordinates: [  0.8967863500000000,  0.2255863100000000,  0.4280784400000000 ]
     mass: 173.040000
   - symbol: Yb # 32
     coordinates: [  0.8967863500000000,  0.7744136900000000,  0.9280784399999999 ]
     mass: 173.040000
   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

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