Materials id 16690 / K2NdP2S7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16690-20180417.tar.lzma <./mp-16690-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16690/ <https://www.materialsproject.org/materials/mp-16690/>`_

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

.. image:: mp-16690-band.png

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

.. image:: mp-16690-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16690-tprops.png

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

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

::

   lattice:
   - [     9.0310053799999999,     0.0000000000000000,     0.0901882200000000 ] # a
   - [     0.0000000000000000,     6.8213801099999998,     0.0000000000000000 ] # b
   - [    -6.8775368099999996,     0.0000000000000000,    19.5496626199999994 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.9620321900000000,  0.0106867900000000,  0.0453297500000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.0379678100000000,  0.9893132100000001,  0.9546702500000001 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.9620321900000000,  0.4893132100000000,  0.5453297499999999 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.0379678100000000,  0.5106867899999999,  0.4546702500000000 ]
     mass: 30.973762
   - symbol: P  # 5
     coordinates: [  0.5699716900000000,  0.5142030900000000,  0.1694003500000000 ]
     mass: 30.973762
   - symbol: P  # 6
     coordinates: [  0.4300283100000000,  0.0142030900000000,  0.3305996500000000 ]
     mass: 30.973762
   - symbol: P  # 7
     coordinates: [  0.4300283100000000,  0.4857969100000000,  0.8305996500000000 ]
     mass: 30.973762
   - symbol: P  # 8
     coordinates: [  0.5699716900000000,  0.9857969100000000,  0.6694003500000000 ]
     mass: 30.973762
   - symbol: S  # 9
     coordinates: [  0.2718796800000000,  0.9644114800000000,  0.9936805600000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.7281203200000000,  0.4644114800000000,  0.5063194400000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.7281203200000000,  0.0355885200000000,  0.0063194400000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.2718796800000000,  0.5355885200000000,  0.4936805600000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.9235961300000000,  0.7458194400000000,  0.4017545600000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.0764038700000000,  0.2458194400000000,  0.0982454400000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.0764038700000000,  0.2541805600000000,  0.5982454400000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.9235961300000000,  0.7541805600000000,  0.9017545600000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.0446817400000000,  0.7642349600000000,  0.1005587100000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.0446817400000000,  0.7357650400000000,  0.6005587100000001 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.9553182600000000,  0.2642349600000000,  0.3994412900000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.9553182600000000,  0.2357650400000000,  0.8994412899999999 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.4882104000000000,  0.7257367100000000,  0.8922592000000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.5117896000000000,  0.2257367100000000,  0.6077408000000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.5117896000000000,  0.2742632900000000,  0.1077408000000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.4882104000000000,  0.7742632900000000,  0.3922592000000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.5656405799999999,  0.7541498200000000,  0.6068406200000001 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.4343594200000000,  0.2541498200000000,  0.8931593799999999 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.4343594200000000,  0.2458501800000000,  0.3931593800000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.5656405799999999,  0.7458501800000000,  0.1068406200000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.2145666300000000,  0.9788038600000000,  0.2593818600000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.7854333700000000,  0.4788038600000000,  0.2406181400000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.7854333700000000,  0.0211961400000000,  0.7406181400000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.2145666300000000,  0.5211961400000000,  0.7593818600000000 ]
     mass: 32.065000
   - symbol: S  # 33
     coordinates: [  0.4159247500000000,  0.9180665700000000,  0.7210631100000000 ]
     mass: 32.065000
   - symbol: S  # 34
     coordinates: [  0.5840752500000000,  0.4180665700000000,  0.7789368900000000 ]
     mass: 32.065000
   - symbol: S  # 35
     coordinates: [  0.5840752500000000,  0.0819334300000000,  0.2789368900000000 ]
     mass: 32.065000
   - symbol: S  # 36
     coordinates: [  0.4159247500000000,  0.5819334300000000,  0.2210631100000000 ]
     mass: 32.065000
   - symbol: K  # 37
     coordinates: [  0.7535395200000000,  0.5098698300000000,  0.0101878000000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.2464604800000000,  0.0098698300000000,  0.4898122000000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.2464604800000000,  0.4901301700000000,  0.9898122000000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.7535395200000000,  0.9901301700000000,  0.5101878000000000 ]
     mass: 39.098300
   - symbol: K  # 41
     coordinates: [  0.1611514200000000,  0.9647904800000000,  0.8111860200000000 ]
     mass: 39.098300
   - symbol: K  # 42
     coordinates: [  0.8388485800000000,  0.4647904800000000,  0.6888139800000000 ]
     mass: 39.098300
   - symbol: K  # 43
     coordinates: [  0.8388485800000000,  0.0352095200000000,  0.1888139800000000 ]
     mass: 39.098300
   - symbol: K  # 44
     coordinates: [  0.1611514200000000,  0.5352095200000000,  0.3111860200000000 ]
     mass: 39.098300
   - symbol: Nd # 45
     coordinates: [  0.3417580300000000,  0.5309651200000000,  0.6500519200000000 ]
     mass: 144.242000
   - symbol: Nd # 46
     coordinates: [  0.6582419700000000,  0.0309651200000000,  0.8499480800000000 ]
     mass: 144.242000
   - symbol: Nd # 47
     coordinates: [  0.6582419700000000,  0.4690348800000000,  0.3499480800000000 ]
     mass: 144.242000
   - symbol: Nd # 48
     coordinates: [  0.3417580300000000,  0.9690348800000000,  0.1500519200000000 ]
     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
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48

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