Materials id 3529 / K3VS4 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3529-20180417.tar.lzma <./mp-3529-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3529/ <https://www.materialsproject.org/materials/mp-3529/>`_

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

.. image:: mp-3529-band.png

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

.. image:: mp-3529-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3529-tprops.png

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

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

::

   lattice:
   - [     9.0850080900000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.5027951900000005,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1325735600000009 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.3333616600000000,  0.9185698400000000,  0.0510810400000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.1996142700000000,  0.7500000000000000,  0.7508072400000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.3003857300000000,  0.2500000000000000,  0.2508072400000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.6996142700000000,  0.7500000000000000,  0.7491927600000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.8003857300000000,  0.2500000000000000,  0.2491927600000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.0005013200000000,  0.7500000000000000,  0.0785319500000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.4994986800000000,  0.2500000000000000,  0.5785319500000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5005013200000000,  0.7500000000000000,  0.4214680500000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.9994986800000000,  0.2500000000000000,  0.9214680500000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.6666383400000000,  0.4185698400000000,  0.9489189600000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.8333616600000000,  0.5814301600000000,  0.4489189600000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.1666383400000000,  0.0814301600000000,  0.5510810400000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.6666383400000000,  0.0814301600000000,  0.9489189600000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.3333616600000000,  0.5814301600000000,  0.0510810400000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.1666383400000000,  0.4185698400000000,  0.5510810400000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.8333616600000000,  0.9185698400000000,  0.4489189600000000 ]
     mass: 32.065000
   - symbol: K  # 17
     coordinates: [  0.0517707300000000,  0.0448777300000000,  0.2069442300000000 ]
     mass: 39.098300
   - symbol: K  # 18
     coordinates: [  0.1397156900000000,  0.7500000000000000,  0.4148651000000000 ]
     mass: 39.098300
   - symbol: K  # 19
     coordinates: [  0.3602843100000000,  0.2500000000000000,  0.9148651000000000 ]
     mass: 39.098300
   - symbol: K  # 20
     coordinates: [  0.6397156899999999,  0.7500000000000000,  0.0851349000000000 ]
     mass: 39.098300
   - symbol: K  # 21
     coordinates: [  0.8602843100000001,  0.2500000000000000,  0.5851349000000000 ]
     mass: 39.098300
   - symbol: K  # 22
     coordinates: [  0.9482292700000000,  0.5448777299999999,  0.7930557700000000 ]
     mass: 39.098300
   - symbol: K  # 23
     coordinates: [  0.5517707300000000,  0.4551222700000000,  0.2930557700000000 ]
     mass: 39.098300
   - symbol: K  # 24
     coordinates: [  0.4482292700000000,  0.9551222700000001,  0.7069442300000000 ]
     mass: 39.098300
   - symbol: K  # 25
     coordinates: [  0.5517707300000000,  0.0448777300000000,  0.2930557700000000 ]
     mass: 39.098300
   - symbol: K  # 26
     coordinates: [  0.0517707300000000,  0.4551222700000000,  0.2069442300000000 ]
     mass: 39.098300
   - symbol: K  # 27
     coordinates: [  0.4482292700000000,  0.5448777299999999,  0.7069442300000000 ]
     mass: 39.098300
   - symbol: K  # 28
     coordinates: [  0.9482292700000000,  0.9551222700000001,  0.7930557700000000 ]
     mass: 39.098300
   - symbol: V  # 29
     coordinates: [  0.7815857300000000,  0.2500000000000000,  0.0149606100000000 ]
     mass: 50.941500
   - symbol: V  # 30
     coordinates: [  0.7184142700000000,  0.7500000000000000,  0.5149606100000000 ]
     mass: 50.941500
   - symbol: V  # 31
     coordinates: [  0.2815857300000000,  0.2500000000000000,  0.4850393900000000 ]
     mass: 50.941500
   - symbol: V  # 32
     coordinates: [  0.2184142700000000,  0.7500000000000000,  0.9850393900000000 ]
     mass: 50.941500
   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

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