Materials id 6929 / Ca2As2O7 / C2/m (12)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/m (12) / -C 2y
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6929-20180417.tar.lzma <./mp-6929-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6929/ <https://www.materialsproject.org/materials/mp-6929/>`_

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

.. image:: mp-6929-band.png

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

.. image:: mp-6929-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6929-tprops.png

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

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

::

   lattice:
   - [     7.0237196600000003,     0.0000000000000000,     0.0068692700000000 ] # a
   - [     0.0000000000000000,     9.2952445499999996,     0.0000000000000000 ] # b
   - [    -0.9876913700000000,     0.0000000000000000,     4.8079447200000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.2348007400000000,  0.8494141600000000,  0.7220767700000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.7651992600000000,  0.8494141600000000,  0.2779232300000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.7651992600000000,  0.1505858400000000,  0.2779232300000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.2348007400000000,  0.1505858400000000,  0.7220767700000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3843614600000000,  0.0000000000000000,  0.2143442000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6156385400000000,  0.0000000000000000,  0.7856558000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7348007400000000,  0.3494141600000000,  0.7220767700000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.2651992600000000,  0.3494141600000000,  0.2779232300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2651992600000000,  0.6505858400000000,  0.2779232300000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7348007400000000,  0.6505858400000000,  0.7220767700000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8843614600000000,  0.5000000000000000,  0.2143442000000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1156385400000000,  0.5000000000000000,  0.7856558000000000 ]
     mass: 15.999400
   - symbol: Ca # 15
     coordinates: [  0.5000000000000000,  0.8066039400000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 16
     coordinates: [  0.5000000000000000,  0.1933960600000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 17
     coordinates: [  0.0000000000000000,  0.3066039400000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 18
     coordinates: [  0.0000000000000000,  0.6933960600000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: As # 19
     coordinates: [  0.2280146000000000,  0.0000000000000000,  0.9081527500000000 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.7719854000000000,  0.0000000000000000,  0.0918472500000000 ]
     mass: 74.921600
   - symbol: As # 21
     coordinates: [  0.7280146000000000,  0.5000000000000000,  0.9081527500000000 ]
     mass: 74.921600
   - symbol: As # 22
     coordinates: [  0.2719854000000000,  0.5000000000000000,  0.0918472500000000 ]
     mass: 74.921600
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22

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