Materials id 21554 / P3Pb5O12F / P6_3/m (176)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3/m (176) / -P 6c
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-21554-20180417.tar.lzma <./mp-21554-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-21554/ <https://www.materialsproject.org/materials/mp-21554/>`_

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

.. image:: mp-21554-band.png

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

.. image:: mp-21554-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-21554-tprops.png

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

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

::

   lattice:
   - [     9.8597220700000001,     0.0000000100000000,     0.0000000000000000 ] # a
   - [    -4.9298610299999996,     8.5387697899999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.3662970100000003 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6635992600000000,  0.5172098899999999,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4650176500000000,  0.8794603000000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3484442400000000,  0.2610476600000000,  0.0802120600000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0873965800000000,  0.3484442400000000,  0.5802120600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2610476600000000,  0.9126034200000001,  0.5802120600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7389523400000000,  0.0873965800000000,  0.0802120600000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9126034200000001,  0.6515557600000000,  0.0802120600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6515557600000000,  0.7389523400000000,  0.5802120600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.6515557600000000,  0.7389523400000000,  0.9197879400000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9126034200000001,  0.6515557600000000,  0.4197879400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7389523400000000,  0.0873965800000000,  0.4197879400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2610476600000000,  0.9126034200000001,  0.9197879400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1205397000000000,  0.5855573500000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3484442400000000,  0.2610476600000000,  0.4197879400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4144426500000000,  0.5349823500000001,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8794603000000000,  0.4144426500000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3364007400000000,  0.4827901100000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.8536106500000000,  0.3364007400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.4827901100000000,  0.1463893500000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5172098899999999,  0.8536106500000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1463893500000000,  0.6635992600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.0873965800000000,  0.3484442400000000,  0.9197879400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.5855573500000000,  0.4650176500000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.5349823500000001,  0.1205397000000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: F  # 25
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 18.998403
   - symbol: P  # 27
     coordinates: [  0.6304177500000000,  0.0325056300000000,  0.2500000000000000 ]
     mass: 30.973762
   - symbol: P  # 28
     coordinates: [  0.9674943700000000,  0.5979121200000000,  0.2500000000000000 ]
     mass: 30.973762
   - symbol: P  # 29
     coordinates: [  0.5979121200000000,  0.6304177500000000,  0.7500000000000000 ]
     mass: 30.973762
   - symbol: P  # 30
     coordinates: [  0.3695822500000000,  0.9674943700000000,  0.7500000000000000 ]
     mass: 30.973762
   - symbol: P  # 31
     coordinates: [  0.0325056300000000,  0.4020878800000000,  0.7500000000000000 ]
     mass: 30.973762
   - symbol: P  # 32
     coordinates: [  0.4020878800000000,  0.3695822500000000,  0.2500000000000000 ]
     mass: 30.973762
   - symbol: Pb # 33
     coordinates: [  0.2478670500000000,  0.9990133700000000,  0.2500000000000000 ]
     mass: 207.200000
   - symbol: Pb # 34
     coordinates: [  0.7511463200000000,  0.7521329500000000,  0.2500000000000000 ]
     mass: 207.200000
   - symbol: Pb # 35
     coordinates: [  0.9990133700000000,  0.7511463200000000,  0.7500000000000000 ]
     mass: 207.200000
   - symbol: Pb # 36
     coordinates: [  0.2488536800000000,  0.2478670500000000,  0.7500000000000000 ]
     mass: 207.200000
   - symbol: Pb # 37
     coordinates: [  0.7521329500000000,  0.0009866300000000,  0.7500000000000000 ]
     mass: 207.200000
   - symbol: Pb # 38
     coordinates: [  0.0009866300000000,  0.2488536800000000,  0.2500000000000000 ]
     mass: 207.200000
   - symbol: Pb # 39
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5025637800000000 ]
     mass: 207.200000
   - symbol: Pb # 40
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0025637800000000 ]
     mass: 207.200000
   - symbol: Pb # 41
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4974362200000000 ]
     mass: 207.200000
   - symbol: Pb # 42
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9974362200000000 ]
     mass: 207.200000
   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