Materials id 11016 / RbCd(NO2)3 / R3 (146)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R3 (146) / R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-11016-20180417.tar.lzma <./mp-11016-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11016/ <https://www.materialsproject.org/materials/mp-11016/>`_

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

.. image:: mp-11016-band.png

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

.. image:: mp-11016-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-11016-tprops.png

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

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

::

   lattice:
   - [     7.6403134599999998,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.8201567200000000,     6.6167055399999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1944960400000006 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.2779180200000000,  0.1181153600000000,  0.1879157000000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.8401973600000000,  0.7220819800000000,  0.1879157000000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.8818846400000000,  0.1598026400000000,  0.1879157000000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.9445846800000000,  0.4514487000000000,  0.5212490300000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.5068640200000000,  0.0554153200000000,  0.5212490300000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.5485513000000000,  0.4931359800000000,  0.5212490300000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.6112513500000000,  0.7847820300000000,  0.8545823700000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.1735306900000000,  0.3887486500000000,  0.8545823700000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.2152179700000000,  0.8264693100000000,  0.8545823700000000 ]
     mass: 14.006700
   - symbol: O  # 10
     coordinates: [  0.9372943400000000,  0.7124477800000000,  0.2938693300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2875522200000000,  0.2248465600000000,  0.2938693300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5633013300000000,  0.6628171700000000,  0.4969861700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3371828300000000,  0.9004841600000000,  0.4969861700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0995158400000000,  0.4366986700000000,  0.4969861700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.7751534400000000,  0.0627056600000000,  0.2938693300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6039610100000000,  0.0457811200000000,  0.6272026600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9542188800000000,  0.5581798900000000,  0.6272026600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2299680000000000,  0.9961505000000000,  0.8303195000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0038495000000000,  0.2338175000000000,  0.8303195000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7661825000000000,  0.7700320000000000,  0.8303195000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.4418201100000000,  0.3960389900000000,  0.6272026600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2706276700000000,  0.3791144500000000,  0.9605359900000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6208855500000000,  0.8915132300000000,  0.9605359900000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8966346700000000,  0.3294838400000000,  0.1636528300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.6705161600000000,  0.5671508300000000,  0.1636528300000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.4328491700000000,  0.1033653300000000,  0.1636528300000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.1084867700000000,  0.7293723300000000,  0.9605359900000000 ]
     mass: 15.999400
   - symbol: Rb # 28
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5457152500000000 ]
     mass: 85.467800
   - symbol: Rb # 29
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8790485800000000 ]
     mass: 85.467800
   - symbol: Rb # 30
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2123819200000000 ]
     mass: 85.467800
   - symbol: Cd # 31
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0134044400000000 ]
     mass: 112.411000
   - symbol: Cd # 32
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3467377800000000 ]
     mass: 112.411000
   - symbol: Cd # 33
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6800711100000000 ]
     mass: 112.411000
   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

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