Materials id 6109 / CaTiSiO5 / P-1 (2)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P-1 (2) / -P 1
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6109-20180417.tar.lzma <./mp-6109-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6109/ <https://www.materialsproject.org/materials/mp-6109/>`_

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

.. image:: mp-6109-band.png

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

.. image:: mp-6109-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6109-tprops.png

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

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

::

   lattice:
   - [     6.5653965899999998,     0.0000033000000000,     0.0133972600000000 ] # a
   - [     0.0000043600000000,     8.6849059900000007,    -0.0000016200000000 ] # b
   - [    -2.8630980899999998,    -0.0000026400000000,     6.4353983799999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8526271200000000,  0.5375578400000000,  0.1163021400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1473729600000000,  0.0375575700000000,  0.3836972400000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1473728800000000,  0.4624421600000000,  0.8836978599999999 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8526270400000000,  0.9624424300000000,  0.6163027599999999 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6473799500000000,  0.9624500000000000,  0.8837188900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3526199400000000,  0.4624502100000000,  0.6162816500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3526200500000000,  0.0375500000000000,  0.1162811100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6473800600000000,  0.5375497900000000,  0.3837183500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0643208700000000,  0.6864299800000000,  0.5884463599999999 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9356796500000000,  0.1864301900000000,  0.9115543000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9356791300000000,  0.3135700200000000,  0.4115536400000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.0643203500000000,  0.8135698099999999,  0.0884457000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7499888300000001,  0.6792314800000000,  0.7500044400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2500110100000000,  0.1792314200000000,  0.7499957500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2500111700000000,  0.3207685200000000,  0.2499955600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7499889900000000,  0.8207685800000000,  0.2500042500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.4356440900000000,  0.6864238800000000,  0.9115253400000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.5643563300000000,  0.1864236300000000,  0.5884752000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.5643559100000000,  0.3135761200000000,  0.0884746600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.4356436700000000,  0.8135763700000000,  0.4115248000000000 ]
     mass: 15.999400
   - symbol: Si # 21
     coordinates: [  0.2499847600000000,  0.9309226200000000,  0.2499804500000000 ]
     mass: 28.085500
   - symbol: Si # 22
     coordinates: [  0.7500154600000000,  0.4309226900000000,  0.2500210600000000 ]
     mass: 28.085500
   - symbol: Si # 23
     coordinates: [  0.7500152400000000,  0.0690773800000000,  0.7500195500000000 ]
     mass: 28.085500
   - symbol: Si # 24
     coordinates: [  0.2499845400000000,  0.5690773099999999,  0.7499789400000000 ]
     mass: 28.085500
   - symbol: Ca # 25
     coordinates: [  0.7499937300000000,  0.0791499600000000,  0.2500721300000000 ]
     mass: 40.078000
   - symbol: Ca # 26
     coordinates: [  0.7499936900000000,  0.4208500600000000,  0.7500720200000000 ]
     mass: 40.078000
   - symbol: Ca # 27
     coordinates: [  0.2500063100000000,  0.5791499400000000,  0.2499279800000000 ]
     mass: 40.078000
   - symbol: Ca # 28
     coordinates: [  0.2500062700000000,  0.9208500400000000,  0.7499278700000001 ]
     mass: 40.078000
   - symbol: Ti # 29
     coordinates: [  0.7499937100000000,  0.7499754900000000,  0.5000671400000000 ]
     mass: 47.867000
   - symbol: Ti # 30
     coordinates: [  0.2500062900000000,  0.2500245100000000,  0.4999328600000000 ]
     mass: 47.867000
   - symbol: Ti # 31
     coordinates: [  0.7499937700000000,  0.7500244500000000,  0.0000672200000000 ]
     mass: 47.867000
   - symbol: Ti # 32
     coordinates: [  0.2500062300000000,  0.2499755500000000,  0.9999327800000000 ]
     mass: 47.867000
   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

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