Materials id 6568 / BaCa(CO3)2 / P2_1/m (11)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/m (11) / -P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-6568-20180417.tar.lzma <./mp-6568-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6568/ <https://www.materialsproject.org/materials/mp-6568/>`_

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

.. image:: mp-6568-band.png

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

.. image:: mp-6568-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6568-tprops.png

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

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

::

   lattice:
   - [     6.5213815100000003,     0.0000000000000000,    -0.0195702700000000 ] # a
   - [     0.0000000000000000,     5.2367413599999999,     0.0000000000000000 ] # b
   - [    -2.2545943199999998,     0.0000000000000000,     7.7427309199999996 ] # c
   points:
   - symbol: C  # 1
     coordinates: [  0.7470582900000000,  0.7500000000000000,  0.6150031100000000 ]
     mass: 12.010700
   - symbol: C  # 2
     coordinates: [  0.2529417100000000,  0.2500000000000000,  0.3849968900000000 ]
     mass: 12.010700
   - symbol: C  # 3
     coordinates: [  0.2483414200000000,  0.2500000000000000,  0.8990973700000000 ]
     mass: 12.010700
   - symbol: C  # 4
     coordinates: [  0.7516585800000000,  0.7500000000000000,  0.1009026300000000 ]
     mass: 12.010700
   - symbol: O  # 5
     coordinates: [  0.1512374800000000,  0.0376968900000000,  0.3933164000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8487625200000000,  0.5376968900000000,  0.6066836000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1512374800000000,  0.4623031100000000,  0.3933164000000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8487625200000000,  0.9623031100000000,  0.6066836000000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8598566800000000,  0.7500000000000000,  0.9899417300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1401433200000000,  0.2500000000000000,  0.0100582700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6912990700000000,  0.5364216900000000,  0.1540878500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3087009300000000,  0.0364216900000000,  0.8459121500000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.6912990700000000,  0.9635783100000000,  0.1540878500000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.3087009300000000,  0.4635783100000000,  0.8459121500000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4389070500000000,  0.2500000000000000,  0.3632397800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5610929500000000,  0.7500000000000000,  0.6367602200000000 ]
     mass: 15.999400
   - symbol: Ca # 17
     coordinates: [  0.1963310200000000,  0.7500000000000000,  0.6229318100000000 ]
     mass: 40.078000
   - symbol: Ca # 18
     coordinates: [  0.8036689800000000,  0.2500000000000000,  0.3770681900000000 ]
     mass: 40.078000
   - symbol: Ba # 19
     coordinates: [  0.7107184700000000,  0.2500000000000000,  0.8521739800000000 ]
     mass: 137.327000
   - symbol: Ba # 20
     coordinates: [  0.2892815300000000,  0.7500000000000000,  0.1478260200000000 ]
     mass: 137.327000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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