Materials id 17959 / Nd2SiTeO4 / 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-17959-20180417.tar.lzma <./mp-17959-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17959/ <https://www.materialsproject.org/materials/mp-17959/>`_

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

.. image:: mp-17959-band.png

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

.. image:: mp-17959-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17959-tprops.png

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

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

::

   lattice:
   - [     9.7774165499999999,     0.0000000000000000,     0.0354483800000000 ] # a
   - [     0.0000000000000000,     6.3980013800000002,     0.0000000000000000 ] # b
   - [    -0.7640854600000000,     0.0000000000000000,     8.6613823599999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2508529400000000,  0.1383789600000000,  0.5911644300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7491470600000000,  0.6383789600000001,  0.9088355700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7491470600000000,  0.8616210399999999,  0.4088355700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2508529400000000,  0.3616210400000000,  0.0911644300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1555099700000000,  0.4906651800000000,  0.6859456300000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8444900300000000,  0.9906651800000000,  0.8140543700000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8444900300000000,  0.5093348200000000,  0.3140543700000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1555099700000000,  0.0093348200000000,  0.1859456300000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1247196100000000,  0.1344706900000000,  0.8742409500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0207402700000000,  0.8088501900000000,  0.4214070400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8752803900000000,  0.8655293100000000,  0.1257590500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1247196100000000,  0.3655293100000000,  0.3742409500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.0207402700000000,  0.6911498100000000,  0.9214070400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9792597300000000,  0.1911498100000000,  0.5785929600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.9792597300000000,  0.3088501900000000,  0.0785929600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8752803900000000,  0.6344706900000000,  0.6257590500000000 ]
     mass: 15.999400
   - symbol: Si # 17
     coordinates: [  0.1255064800000000,  0.1906141700000000,  0.0572360200000000 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.8744935200000000,  0.8093858300000000,  0.9427639799999999 ]
     mass: 28.085500
   - symbol: Si # 19
     coordinates: [  0.8744935200000000,  0.6906141700000000,  0.4427639800000000 ]
     mass: 28.085500
   - symbol: Si # 20
     coordinates: [  0.1255064800000000,  0.3093858300000000,  0.5572360200000001 ]
     mass: 28.085500
   - symbol: Te # 21
     coordinates: [  0.5938177400000000,  0.2891243200000000,  0.6159131400000000 ]
     mass: 127.600000
   - symbol: Te # 22
     coordinates: [  0.4061822600000000,  0.7891243200000000,  0.8840868600000000 ]
     mass: 127.600000
   - symbol: Te # 23
     coordinates: [  0.4061822600000000,  0.7108756800000000,  0.3840868600000000 ]
     mass: 127.600000
   - symbol: Te # 24
     coordinates: [  0.5938177400000000,  0.2108756800000000,  0.1159131400000000 ]
     mass: 127.600000
   - symbol: Nd # 25
     coordinates: [  0.6524894700000000,  0.6948857600000000,  0.1643823900000000 ]
     mass: 144.242000
   - symbol: Nd # 26
     coordinates: [  0.6524894700000000,  0.8051142400000000,  0.6643823900000000 ]
     mass: 144.242000
   - symbol: Nd # 27
     coordinates: [  0.3475105300000000,  0.3051142400000000,  0.8356176100000000 ]
     mass: 144.242000
   - symbol: Nd # 28
     coordinates: [  0.3475105300000000,  0.1948857600000000,  0.3356176100000000 ]
     mass: 144.242000
   - symbol: Nd # 29
     coordinates: [  0.1045950900000000,  0.8493631900000000,  0.6936209400000000 ]
     mass: 144.242000
   - symbol: Nd # 30
     coordinates: [  0.8954049100000000,  0.3493631900000000,  0.8063790600000000 ]
     mass: 144.242000
   - symbol: Nd # 31
     coordinates: [  0.8954049100000000,  0.1506368100000000,  0.3063790600000000 ]
     mass: 144.242000
   - symbol: Nd # 32
     coordinates: [  0.1045950900000000,  0.6506368100000000,  0.1936209400000000 ]
     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

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