Materials id 5733 / CaSiO3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 12
- Phonon raw data: :download:`mp-5733-20180417.tar.lzma <./mp-5733-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5733/ <https://www.materialsproject.org/materials/mp-5733/>`_

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

.. image:: mp-5733-band.png

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

.. image:: mp-5733-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-5733-tprops.png

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

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

::

   lattice:
   - [     7.0691275500000001,     0.0000000000000000,     0.0088341000000000 ] # a
   - [     0.0000000000000000,     7.3155319199999997,     0.0000000000000000 ] # b
   - [    -1.5167974300000000,     0.0000000000000000,    15.3069832600000009 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.0904422300000000,  0.0567018500000000,  0.6353940400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.9095577700000000,  0.5567018500000001,  0.8646059600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9095577700000000,  0.9432981499999999,  0.3646059600000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0904422300000000,  0.4432981500000000,  0.1353940400000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0917130700000000,  0.6959386800000000,  0.6350003500000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9082869300000000,  0.1959386800000000,  0.8649996500000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9082869300000000,  0.3040613200000000,  0.3649996500000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0917130700000000,  0.8040613200000000,  0.1350003500000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2302709400000000,  0.3758658000000000,  0.6104522200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.7697290600000000,  0.8758658000000000,  0.8895477800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7697290600000000,  0.6241342000000000,  0.3895477800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2302709400000000,  0.1241342000000000,  0.1104522200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8278821300000000,  0.8745505600000000,  0.7013210900000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1721178700000000,  0.3745505600000000,  0.7986789100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2025034400000000,  0.8762251900000000,  0.7862672100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1721178700000000,  0.1254494400000000,  0.2986789100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2638969700000000,  0.6279938900000001,  0.4884955700000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.7361030300000000,  0.1279938900000000,  0.0115044300000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.7361030300000000,  0.3720061100000000,  0.5115044300000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.2638969700000000,  0.8720061099999999,  0.9884955700000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.2672950300000000,  0.1218263000000000,  0.4894445700000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.7327049700000000,  0.6218263000000001,  0.0105554300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.7327049700000000,  0.8781736999999999,  0.5105554300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.2672950300000000,  0.3781737000000000,  0.9894445700000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.4659207500000000,  0.3898439900000000,  0.1527829500000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5340792500000000,  0.8898439900000000,  0.3472170500000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.5340792500000000,  0.6101560100000000,  0.8472170500000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.4659207500000000,  0.1101560100000000,  0.6527829500000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.4670079300000000,  0.8582801000000000,  0.1511491200000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.5329920700000000,  0.3582801000000000,  0.3488508800000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5329920700000000,  0.1417199000000000,  0.8488508800000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.4670079300000000,  0.6417199000000000,  0.6511491200000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.2025034400000000,  0.6237748100000000,  0.2862672100000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.7974965600000000,  0.1237748100000000,  0.2137327900000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.7974965600000000,  0.3762251900000000,  0.7137327900000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.8278821300000000,  0.6254494400000000,  0.2013210900000000 ]
     mass: 15.999400
   - symbol: Si # 37
     coordinates: [  0.0562694900000000,  0.8762021500000000,  0.6987589400000001 ]
     mass: 28.085500
   - symbol: Si # 38
     coordinates: [  0.9437305100000000,  0.3762021500000000,  0.8012410599999999 ]
     mass: 28.085500
   - symbol: Si # 39
     coordinates: [  0.9437305100000000,  0.1237978500000000,  0.3012410600000000 ]
     mass: 28.085500
   - symbol: Si # 40
     coordinates: [  0.0562694900000000,  0.6237978500000000,  0.1987589400000000 ]
     mass: 28.085500
   - symbol: Si # 41
     coordinates: [  0.2704986800000000,  0.5935737300000000,  0.5918382000000000 ]
     mass: 28.085500
   - symbol: Si # 42
     coordinates: [  0.7295013200000000,  0.0935737300000000,  0.9081618000000000 ]
     mass: 28.085500
   - symbol: Si # 43
     coordinates: [  0.7295013200000000,  0.4064262700000000,  0.4081618000000000 ]
     mass: 28.085500
   - symbol: Si # 44
     coordinates: [  0.2704986800000000,  0.9064262700000000,  0.0918382000000000 ]
     mass: 28.085500
   - symbol: Si # 45
     coordinates: [  0.2704874700000000,  0.1573494200000000,  0.5920882900000000 ]
     mass: 28.085500
   - symbol: Si # 46
     coordinates: [  0.7295125300000000,  0.6573494200000000,  0.9079117100000000 ]
     mass: 28.085500
   - symbol: Si # 47
     coordinates: [  0.7295125300000000,  0.8426505800000000,  0.4079117100000000 ]
     mass: 28.085500
   - symbol: Si # 48
     coordinates: [  0.2704874700000000,  0.3426505800000000,  0.0920882900000000 ]
     mass: 28.085500
   - symbol: Ca # 49
     coordinates: [  0.5295305800000000,  0.8754890200000000,  0.7533030900000000 ]
     mass: 40.078000
   - symbol: Ca # 50
     coordinates: [  0.4704694200000000,  0.3754890200000000,  0.7466969100000000 ]
     mass: 40.078000
   - symbol: Ca # 51
     coordinates: [  0.4704694200000000,  0.1245109800000000,  0.2466969100000000 ]
     mass: 40.078000
   - symbol: Ca # 52
     coordinates: [  0.5295305800000000,  0.6245109800000000,  0.2533030900000000 ]
     mass: 40.078000
   - symbol: Ca # 53
     coordinates: [  0.7622851100000000,  0.6225345000000000,  0.6024622200000000 ]
     mass: 40.078000
   - symbol: Ca # 54
     coordinates: [  0.2377148900000000,  0.1225345000000000,  0.8975377800000000 ]
     mass: 40.078000
   - symbol: Ca # 55
     coordinates: [  0.2377148900000000,  0.3774655000000000,  0.3975377800000000 ]
     mass: 40.078000
   - symbol: Ca # 56
     coordinates: [  0.7622851100000000,  0.8774655000000000,  0.1024622200000000 ]
     mass: 40.078000
   - symbol: Ca # 57
     coordinates: [  0.7592746900000000,  0.1261731500000000,  0.6004010700000000 ]
     mass: 40.078000
   - symbol: Ca # 58
     coordinates: [  0.2407253100000000,  0.6261731500000000,  0.8995989300000000 ]
     mass: 40.078000
   - symbol: Ca # 59
     coordinates: [  0.2407253100000000,  0.8738268500000000,  0.3995989300000000 ]
     mass: 40.078000
   - symbol: Ca # 60
     coordinates: [  0.7592746900000000,  0.3738268500000000,  0.1004010700000000 ]
     mass: 40.078000
   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

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