Materials id 18661 / KY(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-18661-20180417.tar.lzma <./mp-18661-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18661/ <https://www.materialsproject.org/materials/mp-18661/>`_

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

.. image:: mp-18661-band.png

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

.. image:: mp-18661-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18661-tprops.png

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

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

::

   lattice:
   - [     7.2632857099999999,     0.0000000000000000,    -0.0013274100000000 ] # a
   - [     0.0000000000000000,     8.3084479400000006,     0.0000000000000000 ] # b
   - [    -0.2063049400000000,     0.0000000000000000,     7.8666469899999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1104720000000000,  0.9523733900000000,  0.5799044900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8895280000000000,  0.4523733900000000,  0.4200955100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0219097500000000,  0.1654996400000000,  0.3536260500000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9780902500000000,  0.6654996399999999,  0.6463739500000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3217434500000000,  0.0239741700000000,  0.3398333700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.6782565500000000,  0.5239741700000000,  0.6601666300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4632468000000000,  0.8114656700000000,  0.5358604600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5367532000000000,  0.3114656700000000,  0.4641395400000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6648136700000000,  0.0143939400000000,  0.3835540600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3351863300000000,  0.5143939400000000,  0.6164459400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4892699600000000,  0.7988866500000000,  0.2157578500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5107300400000000,  0.2988866500000000,  0.7842421500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1793578400000000,  0.5329573600000000,  0.9276055300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8206421600000000,  0.0329573600000000,  0.0723944700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.9257783100000000,  0.3565882600000000,  0.0412813700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0742216900000000,  0.8565882600000000,  0.9587186300000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.1903908000000000,  0.2273080300000000,  0.8950414000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.8096092000000000,  0.7273080300000000,  0.1049586000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.9652659300000000,  0.3686293400000000,  0.7220313800000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0347340700000000,  0.8686293400000000,  0.2779686200000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.4795648100000000,  0.2049110300000000,  0.0793206800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.5204351900000000,  0.7049110300000000,  0.9206793200000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.4112486800000000,  0.0112242200000000,  0.8274858500000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.5887513200000000,  0.5112242200000000,  0.1725141500000000 ]
     mass: 15.999400
   - symbol: P  # 25
     coordinates: [  0.1133873500000000,  0.0100236200000000,  0.4003388300000000 ]
     mass: 30.973762
   - symbol: P  # 26
     coordinates: [  0.8866126500000000,  0.5100236200000000,  0.5996611700000000 ]
     mass: 30.973762
   - symbol: P  # 27
     coordinates: [  0.4959248100000000,  0.9109010200000000,  0.3805821900000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.5040751900000000,  0.4109010200000000,  0.6194178100000000 ]
     mass: 30.973762
   - symbol: P  # 29
     coordinates: [  0.5975340000000000,  0.6753791000000000,  0.0963080200000000 ]
     mass: 30.973762
   - symbol: P  # 30
     coordinates: [  0.4024660000000000,  0.1753791000000000,  0.9036919800000000 ]
     mass: 30.973762
   - symbol: P  # 31
     coordinates: [  0.9359498000000001,  0.8848026500000000,  0.0933109400000000 ]
     mass: 30.973762
   - symbol: P  # 32
     coordinates: [  0.0640502000000000,  0.3848026500000000,  0.9066890600000000 ]
     mass: 30.973762
   - symbol: K  # 33
     coordinates: [  0.7665678000000000,  0.9446153400000000,  0.7188266900000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.2334322000000000,  0.4446153400000000,  0.2811733100000000 ]
     mass: 39.098300
   - symbol: Y  # 35
     coordinates: [  0.7377934000000000,  0.2592365700000000,  0.2428366800000000 ]
     mass: 88.905850
   - symbol: Y  # 36
     coordinates: [  0.2622066000000000,  0.7592365700000000,  0.7571633200000000 ]
     mass: 88.905850
   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