Materials id 13703 / Al4CO4 / Cmc2_1 (36)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13703-20180417.tar.lzma <./mp-13703-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13703/ <https://www.materialsproject.org/materials/mp-13703/>`_

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

.. image:: mp-13703-band.png

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

.. image:: mp-13703-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13703-tprops.png

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

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

::

   lattice:
   - [     5.7621495300000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.5507403400000008,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1217008199999992 ] # c
   points:
   - symbol: C  # 1
     coordinates: [  0.5000000000000000,  0.3051123600000000,  0.1151015400000000 ]
     mass: 12.010700
   - symbol: C  # 2
     coordinates: [  0.5000000000000000,  0.6948876400000000,  0.6151015399999999 ]
     mass: 12.010700
   - symbol: C  # 3
     coordinates: [  0.0000000000000000,  0.8051123600000000,  0.1151015400000000 ]
     mass: 12.010700
   - symbol: C  # 4
     coordinates: [  0.0000000000000000,  0.1948876400000000,  0.6151015399999999 ]
     mass: 12.010700
   - symbol: O  # 5
     coordinates: [  0.2445253000000000,  0.0655076300000000,  0.3235774100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7554747000000001,  0.9344923700000000,  0.8235774100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7554747000000001,  0.0655076300000000,  0.3235774100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2445253000000000,  0.9344923700000000,  0.8235774100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5000000000000000,  0.9418943300000000,  0.0894472600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5000000000000000,  0.0581056700000000,  0.5894472600000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5000000000000000,  0.6953838300000000,  0.9447890200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5000000000000000,  0.3046161700000000,  0.4447890200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7445252999999999,  0.5655076300000000,  0.3235774100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2554747000000000,  0.4344923700000000,  0.8235774100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2554747000000000,  0.5655076300000000,  0.3235774100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7445252999999999,  0.4344923700000000,  0.8235774100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0000000000000000,  0.4418943300000000,  0.0894472600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0000000000000000,  0.5581056700000000,  0.5894472600000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0000000000000000,  0.1953838300000000,  0.9447890200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0000000000000000,  0.8046161700000000,  0.4447890200000000 ]
     mass: 15.999400
   - symbol: Al # 21
     coordinates: [  0.2710028500000000,  0.1640085200000000,  0.4995713600000000 ]
     mass: 26.981539
   - symbol: Al # 22
     coordinates: [  0.7289971500000000,  0.8359914800000000,  0.9995713600000000 ]
     mass: 26.981539
   - symbol: Al # 23
     coordinates: [  0.7289971500000000,  0.1640085200000000,  0.4995713600000000 ]
     mass: 26.981539
   - symbol: Al # 24
     coordinates: [  0.2710028500000000,  0.8359914800000000,  0.9995713600000000 ]
     mass: 26.981539
   - symbol: Al # 25
     coordinates: [  0.5000000000000000,  0.1020721800000000,  0.2101234700000000 ]
     mass: 26.981539
   - symbol: Al # 26
     coordinates: [  0.5000000000000000,  0.8979278200000000,  0.7101234700000000 ]
     mass: 26.981539
   - symbol: Al # 27
     coordinates: [  0.5000000000000000,  0.4383688200000000,  0.2894411900000000 ]
     mass: 26.981539
   - symbol: Al # 28
     coordinates: [  0.5000000000000000,  0.5616311800000000,  0.7894411900000000 ]
     mass: 26.981539
   - symbol: Al # 29
     coordinates: [  0.7710028500000000,  0.6640085200000000,  0.4995713600000000 ]
     mass: 26.981539
   - symbol: Al # 30
     coordinates: [  0.2289971500000000,  0.3359914800000000,  0.9995713600000000 ]
     mass: 26.981539
   - symbol: Al # 31
     coordinates: [  0.2289971500000000,  0.6640085200000000,  0.4995713600000000 ]
     mass: 26.981539
   - symbol: Al # 32
     coordinates: [  0.7710028500000000,  0.3359914800000000,  0.9995713600000000 ]
     mass: 26.981539
   - symbol: Al # 33
     coordinates: [  0.0000000000000000,  0.6020721800000000,  0.2101234700000000 ]
     mass: 26.981539
   - symbol: Al # 34
     coordinates: [  0.0000000000000000,  0.3979278200000000,  0.7101234700000000 ]
     mass: 26.981539
   - symbol: Al # 35
     coordinates: [  0.0000000000000000,  0.9383688200000000,  0.2894411900000000 ]
     mass: 26.981539
   - symbol: Al # 36
     coordinates: [  0.0000000000000000,  0.0616311800000000,  0.7894411900000000 ]
     mass: 26.981539
   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

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