Materials id 7624 / Er2Si2O7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-7624-20180417.tar.lzma <./mp-7624-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7624/ <https://www.materialsproject.org/materials/mp-7624/>`_

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

.. image:: mp-7624-band.png

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

.. image:: mp-7624-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7624-tprops.png

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

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

::

   lattice:
   - [     4.7072416099999996,     0.0000000000000000,     0.0093763700000000 ] # a
   - [     0.0000000000000000,    10.7040645300000001,     0.0000000000000000 ] # b
   - [    -0.5886292600000000,     0.0000000000000000,     5.4806254200000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1218901400000000,  0.7955855600000000,  0.2571519000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8781098600000000,  0.2955855600000000,  0.2428481000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8781098600000000,  0.2044144400000000,  0.7428481000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1218901400000000,  0.7044144400000000,  0.7571519000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6228158700000000,  0.8148569500000000,  0.9584301900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3771841300000000,  0.3148569500000000,  0.5415698100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3771841300000000,  0.1851430500000000,  0.0415698100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6228158700000000,  0.6851430500000000,  0.4584301900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7029877200000000,  0.5510806100000000,  0.8703461600000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2970122800000000,  0.0510806100000000,  0.6296538400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.2970122800000000,  0.4489193900000000,  0.1296538400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.7029877200000000,  0.9489193900000000,  0.3703461600000000 ]
     mass: 15.999400
   - symbol: Si # 15
     coordinates: [  0.8606000400000000,  0.8862738300000000,  0.1465415800000000 ]
     mass: 28.085500
   - symbol: Si # 16
     coordinates: [  0.1393999600000000,  0.3862738300000000,  0.3534584200000000 ]
     mass: 28.085500
   - symbol: Si # 17
     coordinates: [  0.1393999600000000,  0.1137261700000000,  0.8534584200000001 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.8606000400000000,  0.6137261700000000,  0.6465415799999999 ]
     mass: 28.085500
   - symbol: Er # 19
     coordinates: [  0.3904271000000000,  0.8493671100000000,  0.5939868100000000 ]
     mass: 167.259000
   - symbol: Er # 20
     coordinates: [  0.6095729000000000,  0.3493671100000000,  0.9060131900000000 ]
     mass: 167.259000
   - symbol: Er # 21
     coordinates: [  0.6095729000000000,  0.1506328900000000,  0.4060131900000000 ]
     mass: 167.259000
   - symbol: Er # 22
     coordinates: [  0.3904271000000000,  0.6506328900000000,  0.0939868100000000 ]
     mass: 167.259000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22

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