Materials id 7013 / Ho2Be2SiO7 / P-42_1m (113)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-42_1m (113) / P -4 2ab
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-7013-20180417.tar.lzma <./mp-7013-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7013/ <https://www.materialsproject.org/materials/mp-7013/>`_

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

.. image:: mp-7013-band.png

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

.. image:: mp-7013-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7013-tprops.png

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

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

::

   lattice:
   - [     7.2397793699999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.2397793699999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     4.7239394299999997 ] # c
   points:
   - symbol: Be # 1
     coordinates: [  0.6376823200000000,  0.1376823200000000,  0.9579241500000000 ]
     mass: 9.012182
   - symbol: Be # 2
     coordinates: [  0.8623176800000000,  0.6376823200000000,  0.0420758500000000 ]
     mass: 9.012182
   - symbol: Be # 3
     coordinates: [  0.3623176800000000,  0.8623176800000000,  0.9579241500000000 ]
     mass: 9.012182
   - symbol: Be # 4
     coordinates: [  0.1376823200000000,  0.3623176800000000,  0.0420758500000000 ]
     mass: 9.012182
   - symbol: O  # 5
     coordinates: [  0.3585164000000000,  0.8585164000000000,  0.2932760600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1414836000000000,  0.3585164000000000,  0.7067239400000001 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6414836000000000,  0.1414836000000000,  0.2932760600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8585164000000000,  0.6414836000000000,  0.7067239400000001 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1844847500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8155152500000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8372026600000000,  0.0823071800000000,  0.7956896300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0823071800000000,  0.1627973400000000,  0.2043103700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9176928200000000,  0.8372026600000000,  0.2043103700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1627973400000000,  0.9176928200000000,  0.7956896300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6627973400000000,  0.5823071800000000,  0.2043103700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3372026600000000,  0.4176928200000000,  0.2043103700000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5823071800000000,  0.3372026600000000,  0.7956896300000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.4176928200000000,  0.6627973400000000,  0.7956896300000000 ]
     mass: 15.999400
   - symbol: Si # 19
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Si # 20
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 28.085500
   - symbol: Ho # 21
     coordinates: [  0.6582672000000001,  0.8417327999999999,  0.4922502800000000 ]
     mass: 164.930320
   - symbol: Ho # 22
     coordinates: [  0.8417327999999999,  0.3417328000000000,  0.5077497200000000 ]
     mass: 164.930320
   - symbol: Ho # 23
     coordinates: [  0.1582672000000000,  0.6582672000000001,  0.5077497200000000 ]
     mass: 164.930320
   - symbol: Ho # 24
     coordinates: [  0.3417328000000000,  0.1582672000000000,  0.4922502800000000 ]
     mass: 164.930320
   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

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