Materials id 7999 / Y2Si2O7 / 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-7999-20180417.tar.lzma <./mp-7999-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7999/ <https://www.materialsproject.org/materials/mp-7999/>`_

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

.. image:: mp-7999-band.png

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

.. image:: mp-7999-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-7999-tprops.png

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

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

::

   lattice:
   - [     4.7102606500000004,     0.0000000000000000,     0.0064335900000000 ] # a
   - [     0.0000000000000000,    10.8138925599999993,     0.0000000000000000 ] # b
   - [    -0.5877611500000000,     0.0000000000000000,     5.5370381300000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.7961565900000001,  0.0512335900000000,  0.1323073300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.2038434100000000,  0.5512335900000001,  0.3676926700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.2038434100000000,  0.9487664099999999,  0.8676926700000001 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.7961565900000001,  0.4487664100000000,  0.6323073299999999 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8767093700000000,  0.3159711500000000,  0.0408180900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1232906300000000,  0.8159711500000000,  0.4591819100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1232906300000000,  0.6840288500000000,  0.9591819100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8767093700000000,  0.1840288500000000,  0.5408180900000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3794454800000000,  0.2969523700000000,  0.7454469700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6205545200000000,  0.7969523700000000,  0.7545530300000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6205545200000000,  0.7030476300000000,  0.2545530300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3794454800000000,  0.2030476300000000,  0.2454469700000000 ]
     mass: 15.999400
   - symbol: Si # 15
     coordinates: [  0.6397520400000000,  0.1128804300000000,  0.3549960200000000 ]
     mass: 28.085500
   - symbol: Si # 16
     coordinates: [  0.3602479600000000,  0.6128804300000000,  0.1450039800000000 ]
     mass: 28.085500
   - symbol: Si # 17
     coordinates: [  0.3602479600000000,  0.8871195700000000,  0.6450039800000000 ]
     mass: 28.085500
   - symbol: Si # 18
     coordinates: [  0.6397520400000000,  0.3871195700000000,  0.8549960200000000 ]
     mass: 28.085500
   - symbol: Y  # 19
     coordinates: [  0.1108557200000000,  0.3495100400000000,  0.4059349700000000 ]
     mass: 88.905850
   - symbol: Y  # 20
     coordinates: [  0.8891442800000000,  0.8495100400000000,  0.0940650300000000 ]
     mass: 88.905850
   - symbol: Y  # 21
     coordinates: [  0.8891442800000000,  0.6504899600000000,  0.5940650300000000 ]
     mass: 88.905850
   - symbol: Y  # 22
     coordinates: [  0.1108557200000000,  0.1504899600000000,  0.9059349700000000 ]
     mass: 88.905850
   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