Materials id 14985 / KZrPdF7 / Pnna (52)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnna (52) / -P 2a 2bc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-14985-20180417.tar.lzma <./mp-14985-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14985/ <https://www.materialsproject.org/materials/mp-14985/>`_

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

.. image:: mp-14985-band.png

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

.. image:: mp-14985-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14985-tprops.png

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

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

::

   lattice:
   - [    10.5568968999999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.1896617900000006,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.2742948099999998 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.5456996300000000,  0.1702535700000000,  0.9365354600000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.9543003700000000,  0.8297464300000000,  0.9365354600000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.9543003700000000,  0.6702535700000000,  0.5634645400000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.5456996300000000,  0.3297464300000000,  0.5634645400000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.4543003700000000,  0.8297464300000000,  0.0634645400000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.0456996300000000,  0.1702535700000000,  0.0634645400000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.0456996300000000,  0.3297464300000000,  0.4365354600000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.4543003700000000,  0.6702535700000000,  0.4365354600000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.0931636400000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.4068363600000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.9068363600000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.5931636400000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.2368715400000000,  0.8203405200000000,  0.9193741500000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.2631284600000000,  0.1796594800000000,  0.9193741500000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.2631284600000000,  0.3203405200000000,  0.5806258500000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.2368715400000000,  0.6796594800000000,  0.5806258500000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.7631284600000000,  0.1796594800000000,  0.0806258500000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.7368715400000000,  0.8203405200000000,  0.0806258500000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.7368715400000000,  0.6796594800000000,  0.4193741500000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.7631284600000000,  0.3203405200000000,  0.4193741500000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.1126005300000000,  0.0581979900000000,  0.6135005200000000 ]
     mass: 18.998403
   - symbol: F  # 22
     coordinates: [  0.3873994700000000,  0.9418020100000000,  0.6135005200000000 ]
     mass: 18.998403
   - symbol: F  # 23
     coordinates: [  0.3873994700000000,  0.5581979900000000,  0.8864994800000000 ]
     mass: 18.998403
   - symbol: F  # 24
     coordinates: [  0.1126005300000000,  0.4418020100000000,  0.8864994800000000 ]
     mass: 18.998403
   - symbol: F  # 25
     coordinates: [  0.8873994700000000,  0.9418020100000000,  0.3864994800000000 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.6126005300000000,  0.0581979900000000,  0.3864994800000000 ]
     mass: 18.998403
   - symbol: F  # 27
     coordinates: [  0.6126005300000000,  0.4418020100000000,  0.1135005200000000 ]
     mass: 18.998403
   - symbol: F  # 28
     coordinates: [  0.8873994700000000,  0.5581979900000000,  0.1135005200000000 ]
     mass: 18.998403
   - symbol: K  # 29
     coordinates: [  0.2500000000000000,  0.0000000000000000,  0.2669546500000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.7500000000000000,  0.0000000000000000,  0.7330453500000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.2500000000000000,  0.5000000000000000,  0.2330453500000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.7500000000000000,  0.5000000000000000,  0.7669546500000000 ]
     mass: 39.098300
   - symbol: Zr # 33
     coordinates: [  0.0930265700000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 91.224000
   - symbol: Zr # 34
     coordinates: [  0.5930265700000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 91.224000
   - symbol: Zr # 35
     coordinates: [  0.9069734300000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 91.224000
   - symbol: Zr # 36
     coordinates: [  0.4069734300000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 91.224000
   - symbol: Pd # 37
     coordinates: [  0.0913493500000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 106.420000
   - symbol: Pd # 38
     coordinates: [  0.9086506500000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 106.420000
   - symbol: Pd # 39
     coordinates: [  0.5913493500000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 106.420000
   - symbol: Pd # 40
     coordinates: [  0.4086506500000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 106.420000
   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

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