Materials id 17035 / K3Sc(PO4)2 / P-3 (147)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-3 (147) / -P 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-17035-20180417.tar.lzma <./mp-17035-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17035/ <https://www.materialsproject.org/materials/mp-17035/>`_

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

.. image:: mp-17035-band.png

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

.. image:: mp-17035-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17035-tprops.png

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

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

::

   lattice:
   - [     9.4757111999999992,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -4.7378555999999996,     8.2062066100000006,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.6326756500000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.4881587400000000,  0.1540150900000000,  0.1996010900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8459849100000000,  0.3341436700000000,  0.1996010900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6658563300000000,  0.5118412600000000,  0.1996010900000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5118412600000000,  0.8459849100000000,  0.8003989100000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1540150900000000,  0.6658563300000000,  0.8003989100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3341436700000000,  0.4881587400000000,  0.8003989100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3377224400000000,  0.8551726800000000,  0.1117697300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1448273200000000,  0.4825497500000000,  0.1117697300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5174502500000000,  0.6622775600000000,  0.1117697300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6622775600000000,  0.1448273200000000,  0.8882302700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8551726800000000,  0.5174502500000000,  0.8882302700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4825497500000000,  0.3377224400000000,  0.8882302700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1824562700000000,  0.0066062500000000,  0.1585522100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9933937500000000,  0.1758500200000000,  0.1585522100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8241499799999999,  0.8175437300000000,  0.1585522100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8175437300000000,  0.9933937500000000,  0.8414477900000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0066062500000000,  0.8241499799999999,  0.8414477900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1758500200000000,  0.1824562700000000,  0.8414477900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3666498800000000,  0.3004604800000000,  0.5848793500000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.9338105900000000,  0.6333501200000000,  0.5848793500000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.6995395200000000,  0.0661894100000000,  0.5848793500000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6333501200000000,  0.6995395200000000,  0.4151206500000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0661894100000000,  0.3666498800000000,  0.4151206500000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3004604800000000,  0.9338105900000000,  0.4151206500000000 ]
     mass: 15.999400
   - symbol: P  # 25
     coordinates: [  0.3279751900000000,  0.9878984900000000,  0.2244830300000000 ]
     mass: 30.973762
   - symbol: P  # 26
     coordinates: [  0.0121015100000000,  0.3400767000000000,  0.2244830300000000 ]
     mass: 30.973762
   - symbol: P  # 27
     coordinates: [  0.6599233000000000,  0.6720248100000000,  0.2244830300000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.6720248100000000,  0.0121015100000000,  0.7755169700000000 ]
     mass: 30.973762
   - symbol: P  # 29
     coordinates: [  0.9878984900000000,  0.6599233000000000,  0.7755169700000000 ]
     mass: 30.973762
   - symbol: P  # 30
     coordinates: [  0.3400767000000000,  0.3279751900000000,  0.7755169700000000 ]
     mass: 30.973762
   - symbol: K  # 31
     coordinates: [  0.3345818700000000,  0.0017970400000000,  0.7543178500000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.9982029600000000,  0.3327848200000000,  0.7543178500000000 ]
     mass: 39.098300
   - symbol: K  # 33
     coordinates: [  0.6672151800000000,  0.6654181300000001,  0.7543178500000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.6654181300000001,  0.9982029600000000,  0.2456821500000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.0017970400000000,  0.6672151800000000,  0.2456821500000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.3327848200000000,  0.3345818700000000,  0.2456821500000000 ]
     mass: 39.098300
   - symbol: K  # 37
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4956769000000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5043231000000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: Sc # 40
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9684721800000000 ]
     mass: 44.955912
   - symbol: Sc # 41
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0315278200000000 ]
     mass: 44.955912
   - symbol: Sc # 42
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 44.955912
   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

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