Materials id 3417 / Ca(BO2)2 / Pbcn (60)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbcn (60) / -P 2n 2ab
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3417-20180417.tar.lzma <./mp-3417-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3417/ <https://www.materialsproject.org/materials/mp-3417/>`_

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

.. image:: mp-3417-band.png

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

.. image:: mp-3417-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3417-tprops.png

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

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

::

   lattice:
   - [    11.5552747500000006,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.2911540400000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.1638068700000002 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.3078998900000000,  0.3284572900000000,  0.1272749600000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.6921001100000000,  0.3284572900000000,  0.3727250400000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.1921001100000000,  0.1715427100000000,  0.6272749600000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.8078998900000000,  0.1715427100000000,  0.8727250400000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.1921001100000000,  0.8284572900000000,  0.1272749600000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.8078998900000000,  0.8284572900000000,  0.3727250400000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.3078998900000000,  0.6715427100000000,  0.6272749600000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.6921001100000000,  0.6715427100000000,  0.8727250400000000 ]
     mass: 10.811000
   - symbol: O  # 9
     coordinates: [  0.7927782100000000,  0.8477920500000000,  0.8488061000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2072217900000000,  0.8477920500000000,  0.6511939000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7072217900000000,  0.6522079500000000,  0.3488061000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2927782100000000,  0.6522079500000000,  0.1511939000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.0852554400000000,  0.7263673400000000,  0.0902759600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9147445600000000,  0.7263673400000000,  0.4097240400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4147445600000000,  0.7736326600000000,  0.5902759600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5852554400000000,  0.7736326600000000,  0.9097240400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.9147445600000000,  0.2736326600000000,  0.9097240400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0852554400000000,  0.2736326600000000,  0.5902759600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.5852554400000000,  0.2263673400000000,  0.4097240400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.4147445600000000,  0.2263673400000000,  0.0902759600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.2072217900000000,  0.1522079500000000,  0.1511939000000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.7927782100000000,  0.1522079500000000,  0.3488061000000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2927782100000000,  0.3477920500000000,  0.6511939000000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.7072217900000000,  0.3477920500000000,  0.8488061000000000 ]
     mass: 15.999400
   - symbol: Ca # 25
     coordinates: [  0.5000000000000000,  0.7769474900000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 26
     coordinates: [  0.0000000000000000,  0.7230525100000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 27
     coordinates: [  0.5000000000000000,  0.2230525100000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 28
     coordinates: [  0.0000000000000000,  0.2769474900000000,  0.2500000000000000 ]
     mass: 40.078000
   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