Materials id 7337 / NdAl3(BO3)4 / R32 (155)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R32 (155) / R 3 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-7337-20180417.tar.lzma <./mp-7337-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7337/ <https://www.materialsproject.org/materials/mp-7337/>`_

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

.. image:: mp-7337-band.png

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

.. image:: mp-7337-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7337-tprops.png

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

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

::

   lattice:
   - [     9.3568210500000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -4.6784105299999998,     8.1032447300000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.2813815499999999 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.4416152600000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.0000000000000000,  0.4416152600000000,  0.5000000000000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.5583847400000000,  0.5583847400000000,  0.5000000000000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.1082819300000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.6666666700000000,  0.7749485900000000,  0.8333333300000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.2250514100000000,  0.8917180700000000,  0.8333333300000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 10.811000
   - symbol: B  # 9
     coordinates: [  0.7749485900000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.3333333300000000,  0.1082819300000000,  0.1666666700000000 ]
     mass: 10.811000
   - symbol: B  # 11
     coordinates: [  0.8917180700000000,  0.2250514100000000,  0.1666666700000000 ]
     mass: 10.811000
   - symbol: B  # 12
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 10.811000
   - symbol: O  # 13
     coordinates: [  0.2995344100000000,  0.8525579400000000,  0.4745636300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.7004655900000000,  0.5530235200000000,  0.5254363700000000 ]
     mass: 15.999400
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     coordinates: [  0.8525579400000000,  0.2995344100000000,  0.5254363700000000 ]
     mass: 15.999400
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     coordinates: [  0.4469764800000000,  0.1474420600000000,  0.5254363700000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.1488924300000000,  0.1488924300000000,  0.5000000000000000 ]
     mass: 15.999400
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     mass: 15.999400
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     coordinates: [  0.4094744800000000,  0.4094744800000000,  0.5000000000000000 ]
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     coordinates: [  0.0000000000000000,  0.5905255200000000,  0.5000000000000000 ]
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     coordinates: [  0.5905255200000000,  0.0000000000000000,  0.5000000000000000 ]
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     coordinates: [  0.5530235200000000,  0.7004655900000000,  0.4745636300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.1474420600000000,  0.4469764800000000,  0.4745636300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.9662010800000000,  0.1858912700000000,  0.8078969700000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3671322500000000,  0.8863568600000000,  0.8587697000000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.5192246000000000,  0.6328677500000000,  0.8587697000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1136431400000000,  0.4807754000000000,  0.8587697000000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.8155591000000000,  0.4822257600000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.6666666700000000,  0.1844409000000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5177742400000001,  0.3333333300000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0761411500000000,  0.7428078100000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.6666666700000000,  0.9238588500000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.2571921900000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.2196901900000000,  0.0337989200000000,  0.8078969700000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.8141087299999999,  0.7803098100000000,  0.8078969700000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.6328677500000000,  0.5192246000000000,  0.1412303000000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.0337989200000000,  0.2196901900000000,  0.1921030300000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.1858912700000000,  0.9662010800000000,  0.1921030300000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.7803098100000000,  0.8141087299999999,  0.1921030300000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.4822257600000000,  0.8155591000000000,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.3333333300000000,  0.5177742400000001,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.1844409000000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.7428078100000000,  0.0761411500000000,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.3333333300000000,  0.2571921900000000,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.9238588500000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.8863568600000000,  0.3671322500000000,  0.1412303000000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.4807754000000000,  0.1136431400000000,  0.1412303000000000 ]
     mass: 15.999400
   - symbol: Al # 49
     coordinates: [  0.2228999200000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 26.981539
   - symbol: Al # 50
     coordinates: [  0.3333333300000000,  0.2228999200000000,  0.6666666700000000 ]
     mass: 26.981539
   - symbol: Al # 51
     coordinates: [  0.1104334100000000,  0.7771000800000000,  0.3333333300000000 ]
     mass: 26.981539
   - symbol: Al # 52
     coordinates: [  0.8895665900000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 26.981539
   - symbol: Al # 53
     coordinates: [  0.0000000000000000,  0.5562332500000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 54
     coordinates: [  0.7771000800000000,  0.1104334100000000,  0.6666666700000000 ]
     mass: 26.981539
   - symbol: Al # 55
     coordinates: [  0.5562332500000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 56
     coordinates: [  0.6666666700000000,  0.8895665900000000,  0.3333333300000000 ]
     mass: 26.981539
   - symbol: Al # 57
     coordinates: [  0.4437667500000000,  0.4437667500000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Nd # 58
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 144.242000
   - symbol: Nd # 59
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 144.242000
   - symbol: Nd # 60
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     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
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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