Materials id 17998 / Ca(RhO2)2 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17998-20180417.tar.lzma <./mp-17998-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17998/ <https://www.materialsproject.org/materials/mp-17998/>`_

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

.. image:: mp-17998-band.png

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

.. image:: mp-17998-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17998-tprops.png

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

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

::

   lattice:
   - [     8.9371037300000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.1135672699999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.7016273399999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5876272700000000,  0.2500000000000000,  0.4270471600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4123727300000000,  0.7500000000000000,  0.5729528400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0876272700000000,  0.2500000000000000,  0.0729528400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9123727300000000,  0.7500000000000000,  0.9270471600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.9553338099999999,  0.2500000000000000,  0.7118245300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.0446661900000000,  0.7500000000000000,  0.2881754700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4553338100000000,  0.2500000000000000,  0.7881754700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5446661900000001,  0.7500000000000000,  0.2118245300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8820734300000000,  0.2500000000000000,  0.4733507300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1179265700000000,  0.7500000000000000,  0.5266492699999999 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3820734300000000,  0.2500000000000000,  0.0266492700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6179265700000000,  0.7500000000000000,  0.9733507300000001 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6916938900000000,  0.7500000000000000,  0.6680720600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3083061100000000,  0.2500000000000000,  0.3319279400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1916938900000000,  0.7500000000000000,  0.8319279400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8083061100000000,  0.2500000000000000,  0.1680720600000000 ]
     mass: 15.999400
   - symbol: Ca # 17
     coordinates: [  0.7665342600000000,  0.7500000000000000,  0.3397885000000000 ]
     mass: 40.078000
   - symbol: Ca # 18
     coordinates: [  0.2334657400000000,  0.2500000000000000,  0.6602115000000000 ]
     mass: 40.078000
   - symbol: Ca # 19
     coordinates: [  0.2665342600000000,  0.7500000000000000,  0.1602115000000000 ]
     mass: 40.078000
   - symbol: Ca # 20
     coordinates: [  0.7334657400000000,  0.2500000000000000,  0.8397885000000000 ]
     mass: 40.078000
   - symbol: Rh # 21
     coordinates: [  0.5925513900000000,  0.2500000000000000,  0.0982966300000000 ]
     mass: 102.905500
   - symbol: Rh # 22
     coordinates: [  0.4074486100000000,  0.7500000000000000,  0.9017033700000000 ]
     mass: 102.905500
   - symbol: Rh # 23
     coordinates: [  0.0925513900000000,  0.2500000000000000,  0.4017033700000000 ]
     mass: 102.905500
   - symbol: Rh # 24
     coordinates: [  0.9074486100000000,  0.7500000000000000,  0.5982966300000000 ]
     mass: 102.905500
   - symbol: Rh # 25
     coordinates: [  0.9473655600000001,  0.7500000000000000,  0.1167164900000000 ]
     mass: 102.905500
   - symbol: Rh # 26
     coordinates: [  0.0526344400000000,  0.2500000000000000,  0.8832835100000000 ]
     mass: 102.905500
   - symbol: Rh # 27
     coordinates: [  0.4473655600000000,  0.7500000000000000,  0.3832835100000000 ]
     mass: 102.905500
   - symbol: Rh # 28
     coordinates: [  0.5526344399999999,  0.2500000000000000,  0.6167164900000000 ]
     mass: 102.905500
   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

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