Materials id 6281 / NaCa3RuO6 / R-3c (167)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3c (167) / -R 3 2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-6281-20180417.tar.lzma <./mp-6281-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6281/ <https://www.materialsproject.org/materials/mp-6281/>`_

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

.. image:: mp-6281-band.png

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

.. image:: mp-6281-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6281-tprops.png

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

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

::

   lattice:
   - [     9.1005441499999993,    -0.0000000000000000,     0.0000000000000000 ] # a
   - [    -4.5502720800000001,     7.8813024299999999,    -0.0000000000000000 ] # b
   - [     0.0000000000000000,    -0.0000000000000000,    11.0975757099999992 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8106543800000000,  0.8392338200000000,  0.3995369000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0285794400000000,  0.1893456200000000,  0.3995369000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1607661800000000,  0.9714205600000000,  0.3995369000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5059004900000000,  0.1439877100000000,  0.4337964300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6380872200000000,  0.4940995100000000,  0.4337964300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8560122900000000,  0.3619127800000000,  0.4337964300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1893456200000000,  0.1607661800000000,  0.6004631000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.9714205600000000,  0.8106543800000000,  0.6004631000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8392338200000000,  0.0285794400000000,  0.6004631000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4940995100000000,  0.8560122900000000,  0.5662035700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1439877100000000,  0.6380872200000000,  0.5662035700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3619127800000000,  0.5059004900000000,  0.5662035700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4773210400000000,  0.1725671600000000,  0.7328702300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6952461100000000,  0.5226789600000000,  0.7328702300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8274328399999999,  0.3047538900000000,  0.7328702300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1725671600000000,  0.4773210400000000,  0.7671297700000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3047538900000000,  0.8274328399999999,  0.7671297700000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.5226789600000000,  0.6952461100000000,  0.7671297700000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.8560122900000000,  0.4940995100000000,  0.9337964300000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6380872200000000,  0.1439877100000000,  0.9337964300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.5059004900000000,  0.3619127800000000,  0.9337964300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1607661800000000,  0.1893456200000000,  0.8995369000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8106543800000000,  0.9714205600000000,  0.8995369000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.0285794400000000,  0.8392338200000000,  0.8995369000000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.1439877100000000,  0.5059004900000000,  0.0662035700000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3619127800000000,  0.8560122900000000,  0.0662035700000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.4940995100000000,  0.6380872200000000,  0.0662035700000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.8392338200000000,  0.8106543800000000,  0.1004631000000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.9714205600000000,  0.1607661800000000,  0.1004631000000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.1893456200000000,  0.0285794400000000,  0.1004631000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5226789600000000,  0.8274328399999999,  0.2671297700000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.3047538900000000,  0.4773210400000000,  0.2671297700000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.1725671600000000,  0.6952461100000000,  0.2671297700000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.8274328399999999,  0.5226789600000000,  0.2328702300000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.4773210400000000,  0.3047538900000000,  0.2328702300000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.6952461100000000,  0.1725671600000000,  0.2328702300000000 ]
     mass: 15.999400
   - symbol: Na # 37
     coordinates: [ -0.0000000000000000, -0.0000000000000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 38
     coordinates: [ -0.0000000000000000, -0.0000000000000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 39
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
     mass: 22.989769
   - symbol: Na # 40
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
     mass: 22.989769
   - symbol: Na # 41
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
     mass: 22.989769
   - symbol: Na # 42
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
     mass: 22.989769
   - symbol: Ca # 43
     coordinates: [  0.6907432400000000,  0.0240765700000000,  0.4166666700000000 ]
     mass: 40.078000
   - symbol: Ca # 44
     coordinates: [  0.3333333300000000,  0.3092567600000000,  0.4166666700000000 ]
     mass: 40.078000
   - symbol: Ca # 45
     coordinates: [  0.9759234300000000,  0.6666666700000000,  0.4166666700000000 ]
     mass: 40.078000
   - symbol: Ca # 46
     coordinates: [  0.3092567600000000,  0.9759234300000000,  0.5833333300000000 ]
     mass: 40.078000
   - symbol: Ca # 47
     coordinates: [  0.6666666700000000,  0.6907432400000000,  0.5833333300000000 ]
     mass: 40.078000
   - symbol: Ca # 48
     coordinates: [  0.0240765700000000,  0.3333333300000000,  0.5833333300000000 ]
     mass: 40.078000
   - symbol: Ca # 49
     coordinates: [  0.3574099000000000,  0.3574099000000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 50
     coordinates: [ -0.0000000000000000,  0.6425901000000001,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 51
     coordinates: [  0.6425901000000001,  0.0000000000000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 52
     coordinates: [  0.9759234300000000,  0.3092567600000000,  0.9166666700000000 ]
     mass: 40.078000
   - symbol: Ca # 53
     coordinates: [  0.3333333300000000,  0.0240765700000000,  0.9166666700000000 ]
     mass: 40.078000
   - symbol: Ca # 54
     coordinates: [  0.6907432400000000,  0.6666666700000000,  0.9166666700000000 ]
     mass: 40.078000
   - symbol: Ca # 55
     coordinates: [  0.0240765700000000,  0.6907432400000000,  0.0833333300000000 ]
     mass: 40.078000
   - symbol: Ca # 56
     coordinates: [  0.6666666700000000,  0.9759234300000000,  0.0833333300000000 ]
     mass: 40.078000
   - symbol: Ca # 57
     coordinates: [  0.3092567600000000,  0.3333333300000000,  0.0833333300000000 ]
     mass: 40.078000
   - symbol: Ca # 58
     coordinates: [  0.6425901000000001,  0.6425901000000001,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 59
     coordinates: [  0.0000000000000000,  0.3574099000000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 60
     coordinates: [  0.3574099000000000, -0.0000000000000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ru # 61
     coordinates: [ -0.0000000000000000, -0.0000000000000000,  0.5000000000000000 ]
     mass: 101.070000
   - symbol: Ru # 62
     coordinates: [ -0.0000000000000000, -0.0000000000000000,  0.0000000000000000 ]
     mass: 101.070000
   - symbol: Ru # 63
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 101.070000
   - symbol: Ru # 64
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 101.070000
   - symbol: Ru # 65
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 101.070000
   - symbol: Ru # 66
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 101.070000
   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
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66

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