Materials id 5401 / Sr2B2O5 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-5401-20180417.tar.lzma <./mp-5401-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5401/ <https://www.materialsproject.org/materials/mp-5401/>`_

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

.. image:: mp-5401-band.png

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

.. image:: mp-5401-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5401-tprops.png

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

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

::

   lattice:
   - [     7.7170000099999996,     0.0000000000000000,    -0.0637499800000000 ] # a
   - [     0.0000000000000000,     5.3286116699999999,     0.0000000000000000 ] # b
   - [    -0.5185177200000000,     0.0000000000000000,    11.8595302399999998 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.6601500800000000,  0.5455939200000000,  0.0837589400000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.3398499200000000,  0.0455939200000000,  0.4162410600000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.3398499200000000,  0.4544060800000000,  0.9162410600000001 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.6601500800000000,  0.9544060800000000,  0.5837589399999999 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.8404612299999999,  0.4297924400000000,  0.9043470600000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.1595387700000000,  0.9297924400000001,  0.5956529400000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.1595387700000000,  0.5702075599999999,  0.0956529400000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.8404612299999999,  0.0702075600000000,  0.4043470600000000 ]
     mass: 10.811000
   - symbol: O  # 9
     coordinates: [  0.1429568800000000,  0.1545984600000000,  0.6476315800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8570431200000000,  0.6545984600000000,  0.8523684200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8570431200000000,  0.8454015400000000,  0.3523684200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1429568800000000,  0.3454015400000000,  0.1476315800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8927743900000000,  0.2109501700000000,  0.8566069800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1072256100000000,  0.7109501700000000,  0.6433930200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1072256100000000,  0.7890498300000000,  0.1433930200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8927743900000000,  0.2890498300000000,  0.3566069800000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5982015100000000,  0.0963974500000000,  0.6688234199999999 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.4017984900000000,  0.5963974500000000,  0.8311765800000001 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.4017984900000000,  0.9036025500000000,  0.3311765800000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5982015100000000,  0.4036025500000000,  0.1688234200000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.6458022000000000,  0.7006462800000000,  0.5714642300000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3541978000000000,  0.2006462800000000,  0.9285357700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3541978000000000,  0.2993537200000000,  0.4285357700000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6458022000000000,  0.7993537200000000,  0.0714642300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.7536294400000000,  0.1050709500000000,  0.5061444200000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.2463705600000000,  0.6050709500000000,  0.9938555800000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.2463705600000000,  0.8949290500000000,  0.4938555800000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.7536294400000000,  0.3949290500000000,  0.0061444200000000 ]
     mass: 15.999400
   - symbol: Sr # 29
     coordinates: [  0.3814508500000000,  0.0467597900000000,  0.1321470000000000 ]
     mass: 87.620000
   - symbol: Sr # 30
     coordinates: [  0.6185491500000000,  0.5467597900000000,  0.3678530000000000 ]
     mass: 87.620000
   - symbol: Sr # 31
     coordinates: [  0.6185491500000000,  0.9532402100000000,  0.8678530000000000 ]
     mass: 87.620000
   - symbol: Sr # 32
     coordinates: [  0.3814508500000000,  0.4532402100000000,  0.6321470000000000 ]
     mass: 87.620000
   - symbol: Sr # 33
     coordinates: [  0.8756245700000000,  0.0890519000000000,  0.1611521600000000 ]
     mass: 87.620000
   - symbol: Sr # 34
     coordinates: [  0.1243754300000000,  0.5890519000000000,  0.3388478400000000 ]
     mass: 87.620000
   - symbol: Sr # 35
     coordinates: [  0.1243754300000000,  0.9109481000000000,  0.8388478400000000 ]
     mass: 87.620000
   - symbol: Sr # 36
     coordinates: [  0.8756245700000000,  0.4109481000000000,  0.6611521600000000 ]
     mass: 87.620000
   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

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