Materials id 16737 / Na2BeB2O5 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-16737-20180417.tar.lzma <./mp-16737-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16737/ <https://www.materialsproject.org/materials/mp-16737/>`_

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

.. image:: mp-16737-band.png

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

.. image:: mp-16737-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-16737-tprops.png

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

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

::

   lattice:
   - [     5.8105017700000001,     0.0000000000000000,    -0.0864830100000000 ] # a
   - [     0.0000000000000000,     8.1583781000000002,     0.0000000000000000 ] # b
   - [    -1.4024223000000000,     0.0000000000000000,     8.8328609599999997 ] # c
   points:
   - symbol: Be # 1
     coordinates: [  0.5000000000000000,  0.7896601400000000,  0.7500000000000000 ]
     mass: 9.012182
   - symbol: Be # 2
     coordinates: [  0.5000000000000000,  0.2103398600000000,  0.2500000000000000 ]
     mass: 9.012182
   - symbol: Be # 3
     coordinates: [  0.0000000000000000,  0.2896601400000000,  0.7500000000000000 ]
     mass: 9.012182
   - symbol: Be # 4
     coordinates: [  0.0000000000000000,  0.7103398600000000,  0.2500000000000000 ]
     mass: 9.012182
   - symbol: B  # 5
     coordinates: [  0.8345542200000000,  0.0064126000000000,  0.8227973200000001 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.1654457800000000,  0.0064126000000000,  0.6772026799999999 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.8345542200000000,  0.9935874000000000,  0.3227973200000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.1654457800000000,  0.9935874000000000,  0.1772026800000000 ]
     mass: 10.811000
   - symbol: B  # 9
     coordinates: [  0.3345542200000000,  0.5064126000000000,  0.8227973200000001 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.6654457800000000,  0.5064126000000000,  0.6772026799999999 ]
     mass: 10.811000
   - symbol: B  # 11
     coordinates: [  0.3345542200000000,  0.4935874000000000,  0.3227973200000000 ]
     mass: 10.811000
   - symbol: B  # 12
     coordinates: [  0.6654457800000000,  0.4935874000000000,  0.1772026800000000 ]
     mass: 10.811000
   - symbol: O  # 13
     coordinates: [  0.3449637800000000,  0.3281838300000000,  0.3418980900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3449637800000000,  0.6718161700000000,  0.8418980900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6680290000000000,  0.0895093900000000,  0.3709154400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3319710000000000,  0.0895093900000000,  0.1290845600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3319710000000000,  0.9104906100000000,  0.6290845600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6680290000000000,  0.9104906100000000,  0.8709154400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.5000000000000000,  0.5745929600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5000000000000000,  0.4254070400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.6550362199999999,  0.6718161700000000,  0.6581019100000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6550362199999999,  0.3281838300000000,  0.1581019100000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8449637800000001,  0.8281838300000000,  0.3418980900000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8449637800000001,  0.1718161700000000,  0.8418980900000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.1680290000000000,  0.5895093900000000,  0.3709154400000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8319710000000000,  0.5895093900000000,  0.1290845600000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8319710000000000,  0.4104906100000000,  0.6290845600000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1680290000000000,  0.4104906100000000,  0.8709154400000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.0000000000000000,  0.0745929600000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.0000000000000000,  0.9254070400000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.1550362200000000,  0.1718161700000000,  0.6581019100000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.1550362200000000,  0.8281838300000000,  0.1581019100000000 ]
     mass: 15.999400
   - symbol: Na # 33
     coordinates: [  0.4862602100000000,  0.1942369000000000,  0.9261547999999999 ]
     mass: 22.989769
   - symbol: Na # 34
     coordinates: [  0.5137397900000000,  0.1942369000000000,  0.5738452000000001 ]
     mass: 22.989769
   - symbol: Na # 35
     coordinates: [  0.5137397900000000,  0.8057631000000000,  0.0738452000000000 ]
     mass: 22.989769
   - symbol: Na # 36
     coordinates: [  0.4862602100000000,  0.8057631000000000,  0.4261548000000000 ]
     mass: 22.989769
   - symbol: Na # 37
     coordinates: [  0.9862602100000000,  0.6942369000000000,  0.9261547999999999 ]
     mass: 22.989769
   - symbol: Na # 38
     coordinates: [  0.0137397900000000,  0.6942369000000000,  0.5738452000000001 ]
     mass: 22.989769
   - symbol: Na # 39
     coordinates: [  0.0137397900000000,  0.3057631000000000,  0.0738452000000000 ]
     mass: 22.989769
   - symbol: Na # 40
     coordinates: [  0.9862602100000000,  0.3057631000000000,  0.4261548000000000 ]
     mass: 22.989769
   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

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