Materials id 6824 / Na2ZrSi4O11 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6824-20180417.tar.lzma <./mp-6824-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6824/ <https://www.materialsproject.org/materials/mp-6824/>`_

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

.. image:: mp-6824-band.png

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

.. image:: mp-6824-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6824-tprops.png

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

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

::

   lattice:
   - [    11.0892325899999999,     0.0000000000000000,     0.0012760100000000 ] # a
   - [     0.0000000000000000,    10.1485981100000000,     0.0000000000000000 ] # b
   - [    -1.5660447700000000,     0.0000000000000000,     8.4703603399999992 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2890921100000000,  0.9143816000000000,  0.6469074700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7109078900000000,  0.9143816000000000,  0.8530925300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7109078900000000,  0.0856184000000000,  0.3530925300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2890921100000000,  0.0856184000000000,  0.1469074700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2397958300000000,  0.8664631900000000,  0.3035982000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7602041700000000,  0.8664631900000000,  0.1964018000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7602041700000000,  0.1335368100000000,  0.6964018000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2397958300000000,  0.1335368100000000,  0.8035982000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5563014900000000,  0.2686010700000000,  0.4679110600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.4436985100000000,  0.2686010700000000,  0.0320889400000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4436985100000000,  0.7313989300000000,  0.5320889400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5563014900000000,  0.7313989300000000,  0.9679110600000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6145059300000000,  0.1401050600000000,  0.9144706800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3854940700000000,  0.1401050600000000,  0.5855293200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5000000000000000,  0.6584769000000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5000000000000000,  0.3415231000000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.1432091000000000,  0.1012601200000000,  0.5050132400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.8567909000000000,  0.1012601200000000,  0.9949867600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.8567909000000000,  0.8987398800000000,  0.4949867600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1432091000000000,  0.8987398800000000,  0.0050132400000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.6145059300000000,  0.8598949400000000,  0.4144706800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3854940700000000,  0.8598949400000000,  0.0855293200000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.7890921100000000,  0.4143816000000000,  0.6469074700000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.2109078900000000,  0.4143816000000000,  0.8530925300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.2109078900000000,  0.5856184000000000,  0.3530925300000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.7890921100000000,  0.5856184000000000,  0.1469074700000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.7397958300000000,  0.3664631900000000,  0.3035982000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.2602041700000000,  0.3664631900000000,  0.1964018000000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.2602041700000000,  0.6335368100000000,  0.6964018000000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.7397958300000000,  0.6335368100000000,  0.8035982000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0563014900000000,  0.7686010700000000,  0.4679110600000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.9436985100000000,  0.7686010700000000,  0.0320889400000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.9436985100000000,  0.2313989300000000,  0.5320889400000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.0563014900000000,  0.2313989300000000,  0.9679110600000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.1145059300000000,  0.6401050600000000,  0.9144706800000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.8854940700000000,  0.6401050600000000,  0.5855293200000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.0000000000000000,  0.1584769000000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.0000000000000000,  0.8415231000000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.6432091000000000,  0.6012601200000000,  0.5050132400000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.3567909000000000,  0.6012601200000000,  0.9949867600000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.3567909000000000,  0.3987398800000000,  0.4949867600000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.6432091000000000,  0.3987398800000000,  0.0050132400000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.1145059300000000,  0.3598949400000000,  0.4144706800000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.8854940700000000,  0.3598949400000000,  0.0855293200000000 ]
     mass: 15.999400
   - symbol: Na # 45
     coordinates: [  0.5000000000000000,  0.5758056800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 46
     coordinates: [  0.5000000000000000,  0.4241943200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 47
     coordinates: [  0.5000000000000000,  0.8932592800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 48
     coordinates: [  0.5000000000000000,  0.1067407200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 49
     coordinates: [  0.0000000000000000,  0.0758056800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 50
     coordinates: [  0.0000000000000000,  0.9241943200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Na # 51
     coordinates: [  0.0000000000000000,  0.3932592800000000,  0.7500000000000000 ]
     mass: 22.989769
   - symbol: Na # 52
     coordinates: [  0.0000000000000000,  0.6067407200000000,  0.2500000000000000 ]
     mass: 22.989769
   - symbol: Si # 53
     coordinates: [  0.7353281000000000,  0.9291476900000000,  0.3595870200000000 ]
     mass: 28.085500
   - symbol: Si # 54
     coordinates: [  0.2646719000000000,  0.0708523100000000,  0.6404129800000000 ]
     mass: 28.085500
   - symbol: Si # 55
     coordinates: [  0.7353281000000000,  0.0708523100000000,  0.8595870200000000 ]
     mass: 28.085500
   - symbol: Si # 56
     coordinates: [  0.5497626200000000,  0.2829191400000000,  0.9276331799999999 ]
     mass: 28.085500
   - symbol: Si # 57
     coordinates: [  0.4502373800000000,  0.2829191400000000,  0.5723668200000001 ]
     mass: 28.085500
   - symbol: Si # 58
     coordinates: [  0.4502373800000000,  0.7170808600000000,  0.0723668200000000 ]
     mass: 28.085500
   - symbol: Si # 59
     coordinates: [  0.5497626200000000,  0.7170808600000000,  0.4276331800000000 ]
     mass: 28.085500
   - symbol: Si # 60
     coordinates: [  0.2646719000000000,  0.9291476900000000,  0.1404129800000000 ]
     mass: 28.085500
   - symbol: Si # 61
     coordinates: [  0.2353281000000000,  0.4291476900000000,  0.3595870200000000 ]
     mass: 28.085500
   - symbol: Si # 62
     coordinates: [  0.7646719000000000,  0.5708523100000000,  0.6404129800000000 ]
     mass: 28.085500
   - symbol: Si # 63
     coordinates: [  0.2353281000000000,  0.5708523100000000,  0.8595870200000000 ]
     mass: 28.085500
   - symbol: Si # 64
     coordinates: [  0.0497626200000000,  0.7829191400000000,  0.9276331799999999 ]
     mass: 28.085500
   - symbol: Si # 65
     coordinates: [  0.9502373800000000,  0.7829191400000000,  0.5723668200000001 ]
     mass: 28.085500
   - symbol: Si # 66
     coordinates: [  0.9502373800000000,  0.2170808600000000,  0.0723668200000000 ]
     mass: 28.085500
   - symbol: Si # 67
     coordinates: [  0.0497626200000000,  0.2170808600000000,  0.4276331800000000 ]
     mass: 28.085500
   - symbol: Si # 68
     coordinates: [  0.7646719000000000,  0.4291476900000000,  0.1404129800000000 ]
     mass: 28.085500
   - symbol: Zr # 69
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
     mass: 91.224000
   - symbol: Zr # 70
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
     mass: 91.224000
   - symbol: Zr # 71
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
     mass: 91.224000
   - symbol: Zr # 72
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
     mass: 91.224000
   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
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66
   - 67
   - 68
   - 69
   - 70
   - 71
   - 72

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