Materials id 17187 / K3Nd(PO4)2 / P2_1/m (11)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/m (11) / -P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17187-20180417.tar.lzma <./mp-17187-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17187/ <https://www.materialsproject.org/materials/mp-17187/>`_

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

.. image:: mp-17187-band.png

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

.. image:: mp-17187-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17187-tprops.png

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

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

::

   lattice:
   - [     7.4770200100000004,     0.0000000000000000,     0.0167084300000000 ] # a
   - [     0.0000000000000000,     5.6623378799999999,     0.0000000000000000 ] # b
   - [    -0.1480208700000000,     0.0000000000000000,     9.5401447499999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2502042900000000,  0.0259712200000000,  0.6561031300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7497957100000000,  0.5259712200000000,  0.3438968700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7497957100000000,  0.9740287800000000,  0.3438968700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2502042900000000,  0.4740287800000000,  0.6561031300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6542093000000000,  0.0268282400000000,  0.8395749700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3457907000000000,  0.5268282399999999,  0.1604250300000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3457907000000000,  0.9731717600000001,  0.1604250300000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6542093000000000,  0.4731717600000000,  0.8395749700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5116598000000000,  0.2500000000000000,  0.5515127900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4883402000000000,  0.7500000000000000,  0.4484872100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.2179858400000000,  0.2500000000000000,  0.4250677300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.7820141600000000,  0.7500000000000000,  0.5749322700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3238438800000000,  0.7500000000000000,  0.9304204500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6761561200000000,  0.2500000000000000,  0.0695795500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0624712100000000,  0.7500000000000000,  0.1004930200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.9375287900000000,  0.2500000000000000,  0.8995069800000000 ]
     mass: 15.999400
   - symbol: P  # 17
     coordinates: [  0.7333952100000000,  0.2500000000000000,  0.9133668500000000 ]
     mass: 30.973762
   - symbol: P  # 18
     coordinates: [  0.2666047900000000,  0.7500000000000000,  0.0866331500000000 ]
     mass: 30.973762
   - symbol: P  # 19
     coordinates: [  0.3066078900000000,  0.2500000000000000,  0.5738369100000000 ]
     mass: 30.973762
   - symbol: P  # 20
     coordinates: [  0.6933921100000000,  0.7500000000000000,  0.4261630900000000 ]
     mass: 30.973762
   - symbol: K  # 21
     coordinates: [  0.8623776100000000,  0.2500000000000000,  0.5929167400000001 ]
     mass: 39.098300
   - symbol: K  # 22
     coordinates: [  0.9934686600000000,  0.7500000000000000,  0.8101550800000000 ]
     mass: 39.098300
   - symbol: K  # 23
     coordinates: [  0.3000642000000000,  0.2500000000000000,  0.9171405400000000 ]
     mass: 39.098300
   - symbol: K  # 24
     coordinates: [  0.1376223900000000,  0.7500000000000000,  0.4070832600000000 ]
     mass: 39.098300
   - symbol: K  # 25
     coordinates: [  0.6999358000000000,  0.7500000000000000,  0.0828594600000000 ]
     mass: 39.098300
   - symbol: K  # 26
     coordinates: [  0.0065313400000000,  0.2500000000000000,  0.1898449200000000 ]
     mass: 39.098300
   - symbol: Nd # 27
     coordinates: [  0.5061613000000000,  0.2500000000000000,  0.2922545500000000 ]
     mass: 144.242000
   - symbol: Nd # 28
     coordinates: [  0.4938387000000000,  0.7500000000000000,  0.7077454500000000 ]
     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

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