Materials id 21618 / NdAl3(PbO4)2 / Pn-3m (224)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pn-3m (224) / P 4n 2 3 -1n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-21618-20180417.tar.lzma <./mp-21618-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-21618/ <https://www.materialsproject.org/materials/mp-21618/>`_

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

.. image:: mp-21618-band.png

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

.. image:: mp-21618-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-21618-tprops.png

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

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

::

   lattice:
   - [     9.5372282500000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.5372282500000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.5372282500000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5139224999999999,  0.1577253100000000,  0.1577253100000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5139224999999999,  0.8422746900000000,  0.8422746900000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1577253100000000,  0.1577253100000000,  0.5139224999999999 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8422746900000000,  0.1577253100000000,  0.4860775000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.1577253100000000,  0.5139224999999999,  0.1577253100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8422746900000000,  0.4860775000000000,  0.1577253100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0139225000000000,  0.6577253100000000,  0.3422746900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0139225000000000,  0.3422746900000000,  0.6577253100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.9860775000000001,  0.6577253100000000,  0.6577253100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3422746900000000,  0.6577253100000000,  0.0139225000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6577253100000000,  0.9860775000000001,  0.6577253100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6577253100000000,  0.0139225000000000,  0.3422746900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6577253100000000,  0.3422746900000000,  0.0139225000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3422746900000000,  0.0139225000000000,  0.6577253100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6577253100000000,  0.6577253100000000,  0.9860775000000001 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3422746900000000,  0.3422746900000000,  0.9860775000000001 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3422746900000000,  0.9860775000000001,  0.3422746900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.8422746900000000,  0.5139224999999999,  0.8422746900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1577253100000000,  0.4860775000000000,  0.8422746900000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1577253100000000,  0.8422746900000000,  0.4860775000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8422746900000000,  0.8422746900000000,  0.5139224999999999 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.4860775000000000,  0.8422746900000000,  0.1577253100000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.4860775000000000,  0.1577253100000000,  0.8422746900000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.9860775000000001,  0.3422746900000000,  0.3422746900000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.6088122900000000,  0.6088122900000000,  0.6088122900000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.1088122900000000,  0.8911877100000000,  0.1088122900000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.1088122900000000,  0.1088122900000000,  0.8911877100000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.8911877100000000,  0.1088122900000000,  0.1088122900000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.3911877100000000,  0.3911877100000000,  0.6088122900000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.6088122900000000,  0.3911877100000000,  0.3911877100000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.3911877100000000,  0.6088122900000000,  0.3911877100000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.8911877100000000,  0.8911877100000000,  0.8911877100000000 ]
     mass: 15.999400
   - symbol: Al # 33
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
     mass: 26.981539
   - symbol: Al # 34
     coordinates: [  0.7500000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 35
     coordinates: [  0.2500000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 36
     coordinates: [  0.0000000000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: Al # 37
     coordinates: [  0.0000000000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: Al # 38
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
     mass: 26.981539
   - symbol: Al # 39
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
     mass: 26.981539
   - symbol: Al # 40
     coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: Al # 41
     coordinates: [  0.2500000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 26.981539
   - symbol: Al # 42
     coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 43
     coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 44
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
     mass: 26.981539
   - symbol: Nd # 45
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 144.242000
   - symbol: Nd # 46
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 144.242000
   - symbol: Nd # 47
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 144.242000
   - symbol: Nd # 48
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 144.242000
   - symbol: Pb # 49
     coordinates: [  0.3671307600000000,  0.3671307600000000,  0.3671307600000000 ]
     mass: 207.200000
   - symbol: Pb # 50
     coordinates: [  0.8671307600000000,  0.1328692400000000,  0.8671307600000000 ]
     mass: 207.200000
   - symbol: Pb # 51
     coordinates: [  0.1328692400000000,  0.8671307600000000,  0.8671307600000000 ]
     mass: 207.200000
   - symbol: Pb # 52
     coordinates: [  0.8671307600000000,  0.8671307600000000,  0.1328692400000000 ]
     mass: 207.200000
   - symbol: Pb # 53
     coordinates: [  0.3671307600000000,  0.6328692400000000,  0.6328692400000000 ]
     mass: 207.200000
   - symbol: Pb # 54
     coordinates: [  0.6328692400000000,  0.6328692400000000,  0.3671307600000000 ]
     mass: 207.200000
   - symbol: Pb # 55
     coordinates: [  0.6328692400000000,  0.3671307600000000,  0.6328692400000000 ]
     mass: 207.200000
   - symbol: Pb # 56
     coordinates: [  0.1328692400000000,  0.1328692400000000,  0.1328692400000000 ]
     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
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56

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