Materials id 17404 / Y2Si2O7 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-17404-20180417.tar.lzma <./mp-17404-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17404/ <https://www.materialsproject.org/materials/mp-17404/>`_

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

.. image:: mp-17404-band.png

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

.. image:: mp-17404-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17404-tprops.png

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

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

::

   lattice:
   - [    13.6187686800000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.1208013700000006,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.0269110899999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1019040200000000,  0.2500000000000000,  0.3459774000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8980959800000000,  0.7500000000000000,  0.6540226000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6019040200000000,  0.2500000000000000,  0.1540226000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3980959800000000,  0.7500000000000000,  0.8459774000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0479621300000000,  0.4207852600000000,  0.7926422600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9520378700000000,  0.9207852600000000,  0.2073577400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5479621300000000,  0.4207852600000000,  0.7073577400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.4520378700000000,  0.9207852600000000,  0.2926422600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0479621300000000,  0.0792147400000000,  0.7926422600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9520378700000000,  0.5792147400000000,  0.2073577400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5479621300000000,  0.0792147400000000,  0.7073577400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4520378700000000,  0.5792147400000000,  0.2926422600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9200837500000000,  0.2500000000000000,  0.5626096800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0799162500000000,  0.7500000000000000,  0.4373903200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4200837500000000,  0.2500000000000000,  0.9373903200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5799162500000000,  0.7500000000000000,  0.0626096800000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.7335919200000000,  0.5838786600000000,  0.9906810700000001 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.2664080800000000,  0.0838786600000000,  0.0093189300000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.2335919200000000,  0.5838786600000000,  0.5093189299999999 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.7664080800000000,  0.0838786600000000,  0.4906810700000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7335919200000000,  0.9161213400000000,  0.9906810700000001 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2664080800000000,  0.4161213400000000,  0.0093189300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2335919200000000,  0.9161213400000000,  0.5093189299999999 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.7664080800000000,  0.4161213400000000,  0.4906810700000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.6553751600000000,  0.7500000000000000,  0.5637226200000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3446248400000000,  0.2500000000000000,  0.4362773800000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.1553751600000000,  0.7500000000000000,  0.9362773800000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.8446248400000000,  0.2500000000000000,  0.0637226200000000 ]
     mass: 15.999400
   - symbol: Si # 29
     coordinates: [  0.0416688400000000,  0.2500000000000000,  0.6251134800000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.9583311600000000,  0.7500000000000000,  0.3748865200000000 ]
     mass: 28.085500
   - symbol: Si # 31
     coordinates: [  0.5416688400000000,  0.2500000000000000,  0.8748865200000000 ]
     mass: 28.085500
   - symbol: Si # 32
     coordinates: [  0.4583311600000000,  0.7500000000000000,  0.1251134800000000 ]
     mass: 28.085500
   - symbol: Si # 33
     coordinates: [  0.8177453600000000,  0.2500000000000000,  0.3770773600000000 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.1822546400000000,  0.7500000000000000,  0.6229226400000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.3177453600000000,  0.2500000000000000,  0.1229226400000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.6822546400000000,  0.7500000000000000,  0.8770773600000000 ]
     mass: 28.085500
   - symbol: Y  # 37
     coordinates: [  0.6251425100000000,  0.5107303800000000,  0.3380703500000000 ]
     mass: 88.905850
   - symbol: Y  # 38
     coordinates: [  0.3748574900000000,  0.0107303800000000,  0.6619296500000000 ]
     mass: 88.905850
   - symbol: Y  # 39
     coordinates: [  0.1251425100000000,  0.5107303800000000,  0.1619296500000000 ]
     mass: 88.905850
   - symbol: Y  # 40
     coordinates: [  0.8748574900000000,  0.0107303800000000,  0.8380703500000000 ]
     mass: 88.905850
   - symbol: Y  # 41
     coordinates: [  0.6251425100000000,  0.9892696200000000,  0.3380703500000000 ]
     mass: 88.905850
   - symbol: Y  # 42
     coordinates: [  0.3748574900000000,  0.4892696200000000,  0.6619296500000000 ]
     mass: 88.905850
   - symbol: Y  # 43
     coordinates: [  0.1251425100000000,  0.9892696200000000,  0.1619296500000000 ]
     mass: 88.905850
   - symbol: Y  # 44
     coordinates: [  0.8748574900000000,  0.4892696200000000,  0.8380703500000000 ]
     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
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44

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