Materials id 4056 / CaSc2O4 / 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-4056-20180417.tar.lzma <./mp-4056-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4056/ <https://www.materialsproject.org/materials/mp-4056/>`_

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

.. image:: mp-4056-band.png

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

.. image:: mp-4056-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4056-tprops.png

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

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

::

   lattice:
   - [     9.3813680799999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.1281872399999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.0540198200000006 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5796580000000000,  0.2500000000000000,  0.9236361300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.4203420000000000,  0.7500000000000000,  0.0763638700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0796580000000000,  0.2500000000000000,  0.5763638700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9203420000000000,  0.7500000000000000,  0.4236361300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.4790724100000000,  0.2500000000000000,  0.2839376100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5209275900000000,  0.7500000000000000,  0.7160623900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.9790724100000000,  0.2500000000000000,  0.2160623900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.0209275900000000,  0.7500000000000000,  0.7839376100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8751286500000000,  0.2500000000000000,  0.9762433000000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1248713500000000,  0.7500000000000000,  0.0237567000000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.3751286500000000,  0.2500000000000000,  0.5237567000000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6248713500000000,  0.7500000000000000,  0.4762433000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7083013800000000,  0.7500000000000000,  0.1733079300000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2916986200000000,  0.2500000000000000,  0.8266920700000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2083013800000000,  0.7500000000000000,  0.3266920700000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7916986200000000,  0.2500000000000000,  0.6733079300000000 ]
     mass: 15.999400
   - symbol: Ca # 17
     coordinates: [  0.2552652200000000,  0.7500000000000000,  0.6527000900000000 ]
     mass: 40.078000
   - symbol: Ca # 18
     coordinates: [  0.7447347800000000,  0.2500000000000000,  0.3472999100000000 ]
     mass: 40.078000
   - symbol: Ca # 19
     coordinates: [  0.7552652200000000,  0.7500000000000000,  0.8472999100000000 ]
     mass: 40.078000
   - symbol: Ca # 20
     coordinates: [  0.2447347800000000,  0.2500000000000000,  0.1527000900000000 ]
     mass: 40.078000
   - symbol: Sc # 21
     coordinates: [  0.5796233300000000,  0.2500000000000000,  0.6073332400000000 ]
     mass: 44.955912
   - symbol: Sc # 22
     coordinates: [  0.4203766700000000,  0.7500000000000000,  0.3926667600000000 ]
     mass: 44.955912
   - symbol: Sc # 23
     coordinates: [  0.0796233300000000,  0.2500000000000000,  0.8926667600000000 ]
     mass: 44.955912
   - symbol: Sc # 24
     coordinates: [  0.9203766700000000,  0.7500000000000000,  0.1073332400000000 ]
     mass: 44.955912
   - symbol: Sc # 25
     coordinates: [  0.9283283400000000,  0.7500000000000000,  0.6119077000000001 ]
     mass: 44.955912
   - symbol: Sc # 26
     coordinates: [  0.0716716600000000,  0.2500000000000000,  0.3880923000000000 ]
     mass: 44.955912
   - symbol: Sc # 27
     coordinates: [  0.4283283400000000,  0.7500000000000000,  0.8880922999999999 ]
     mass: 44.955912
   - symbol: Sc # 28
     coordinates: [  0.5716716600000000,  0.2500000000000000,  0.1119077000000000 ]
     mass: 44.955912
   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

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