Materials id 6433 / KNd(PO3)4 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6433-20180417.tar.lzma <./mp-6433-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6433/ <https://www.materialsproject.org/materials/mp-6433/>`_

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

.. image:: mp-6433-band.png

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

.. image:: mp-6433-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6433-tprops.png

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

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

::

   lattice:
   - [     7.3270300199999996,     0.0000000000000000,    -0.0030336200000000 ] # a
   - [     0.0000000000000000,     8.4628929700000004,     0.0000000000000000 ] # b
   - [    -0.2479125200000000,     0.0000000000000000,     8.0218497499999994 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3904511900000000,  0.5569180900000000,  0.4281612400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6095488100000001,  0.0569180900000000,  0.5718387600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9674248500000000,  0.7988790000000000,  0.0723032500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0325751500000000,  0.2988790000000000,  0.9276967500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5323803499999999,  0.8434952700000000,  0.3506685300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4676196500000000,  0.3434952700000000,  0.6493314700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4590170100000000,  0.6347323100000000,  0.7258552300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5409829900000001,  0.1347323100000000,  0.2741447700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1726856200000000,  0.4874716900000000,  0.6574097800000001 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8273143800000000,  0.9874716900000000,  0.3425902200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.0320594300000000,  0.7002540000000000,  0.4686810900000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9679405700000000,  0.2002540000000000,  0.5313189100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9140935100000001,  0.9911314700000000,  0.8240811900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0859064900000000,  0.4911314700000000,  0.1759188100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.3111391300000000,  0.2804741600000000,  0.1219798400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6888608700000000,  0.7804741600000000,  0.8780201600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9901902200000000,  0.2072248900000000,  0.2163973400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0098097800000000,  0.7072248900000000,  0.7836026600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1669598600000000,  0.9990573900000000,  0.3856161100000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8330401400000000,  0.4990573900000000,  0.6143838900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.3163235900000000,  0.9814366700000000,  0.0742503300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6836764100000000,  0.4814366700000000,  0.9257496700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.5640896700000000,  0.1560898900000000,  0.9610563600000001 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.4359103300000000,  0.6560898900000000,  0.0389436400000000 ]
     mass: 15.999400
   - symbol: P  # 25
     coordinates: [  0.0008554600000000,  0.6003148400000000,  0.6193396500000000 ]
     mass: 30.973762
   - symbol: P  # 26
     coordinates: [  0.9991445400000000,  0.1003148400000000,  0.3806603500000000 ]
     mass: 30.973762
   - symbol: P  # 27
     coordinates: [  0.6187063600000000,  0.9980338300000000,  0.3968048400000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.3812936400000000,  0.4980338300000000,  0.6031951600000000 ]
     mass: 30.973762
   - symbol: P  # 29
     coordinates: [  0.4333094000000000,  0.1251588000000000,  0.0970205500000000 ]
     mass: 30.973762
   - symbol: P  # 30
     coordinates: [  0.5666906000000000,  0.6251588000000000,  0.9029794500000000 ]
     mass: 30.973762
   - symbol: P  # 31
     coordinates: [  0.1005437200000000,  0.3294783900000000,  0.1027477100000000 ]
     mass: 30.973762
   - symbol: P  # 32
     coordinates: [  0.8994562800000000,  0.8294783900000000,  0.8972522900000000 ]
     mass: 30.973762
   - symbol: K  # 33
     coordinates: [  0.7315120500000000,  0.5652918400000000,  0.2809091500000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.2684879500000000,  0.0652918400000000,  0.7190908499999999 ]
     mass: 39.098300
   - symbol: Nd # 35
     coordinates: [  0.2360030000000000,  0.7494574100000000,  0.2427675300000000 ]
     mass: 144.242000
   - symbol: Nd # 36
     coordinates: [  0.7639970000000000,  0.2494574100000000,  0.7572324700000000 ]
     mass: 144.242000
   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

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