Materials id 18065 / BaCaAlF7 / P2/c (13)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2/c (13) / -P 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-18065-20180417.tar.lzma <./mp-18065-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18065/ <https://www.materialsproject.org/materials/mp-18065/>`_

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

.. image:: mp-18065-band.png

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

.. image:: mp-18065-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18065-tprops.png

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

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

::

   lattice:
   - [     5.3366814600000003,     0.0000000000000000,    -0.0070178100000000 ] # a
   - [     0.0000000000000000,     5.3591664300000001,     0.0000000000000000 ] # b
   - [    -4.5737150399999997,     0.0000000000000000,    18.7499036299999986 ] # c
   points:
   - symbol: F  # 1
     coordinates: [  0.3408720200000000,  0.9532240600000000,  0.0652596600000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.6591279799999999,  0.9532240600000000,  0.4347403400000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.6591279799999999,  0.0467759400000000,  0.9347403399999999 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.3408720200000000,  0.0467759400000000,  0.5652596600000001 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.8432342100000000,  0.9699079500000000,  0.8244133100000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.1567657900000000,  0.9699079500000000,  0.6755866900000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.1567657900000000,  0.0300920500000000,  0.1755866900000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.8432342100000000,  0.0300920500000000,  0.3244133100000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.9974568700000001,  0.7175631000000000,  0.9401439000000000 ]
     mass: 18.998403
   - symbol: F  # 10
     coordinates: [  0.0025431300000000,  0.7175631000000000,  0.5598561000000000 ]
     mass: 18.998403
   - symbol: F  # 11
     coordinates: [  0.0025431300000000,  0.2824369000000000,  0.0598561000000000 ]
     mass: 18.998403
   - symbol: F  # 12
     coordinates: [  0.9974568700000001,  0.2824369000000000,  0.4401439000000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.5351287100000000,  0.4091956500000000,  0.4362819500000000 ]
     mass: 18.998403
   - symbol: F  # 14
     coordinates: [  0.4648712900000000,  0.4091956500000000,  0.0637180500000000 ]
     mass: 18.998403
   - symbol: F  # 15
     coordinates: [  0.4648712900000000,  0.5908043500000000,  0.5637180500000000 ]
     mass: 18.998403
   - symbol: F  # 16
     coordinates: [  0.5351287100000000,  0.5908043500000000,  0.9362819500000000 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.3826015400000000,  0.1390554800000000,  0.3182493500000000 ]
     mass: 18.998403
   - symbol: F  # 18
     coordinates: [  0.6173984600000000,  0.1390554800000000,  0.1817506500000000 ]
     mass: 18.998403
   - symbol: F  # 19
     coordinates: [  0.6173984600000000,  0.8609445200000000,  0.6817506500000000 ]
     mass: 18.998403
   - symbol: F  # 20
     coordinates: [  0.3826015400000000,  0.8609445200000000,  0.8182493500000000 ]
     mass: 18.998403
   - symbol: F  # 21
     coordinates: [  0.2594394100000000,  0.5130863600000000,  0.6740049299999999 ]
     mass: 18.998403
   - symbol: F  # 22
     coordinates: [  0.7405605900000000,  0.5130863600000000,  0.8259950700000001 ]
     mass: 18.998403
   - symbol: F  # 23
     coordinates: [  0.7405605900000000,  0.4869136400000000,  0.3259950700000000 ]
     mass: 18.998403
   - symbol: F  # 24
     coordinates: [  0.2594394100000000,  0.4869136400000000,  0.1740049300000000 ]
     mass: 18.998403
   - symbol: F  # 25
     coordinates: [  0.2259406600000000,  0.6378876100000000,  0.3076496700000000 ]
     mass: 18.998403
   - symbol: F  # 26
     coordinates: [  0.7740593400000000,  0.6378876100000000,  0.1923503300000000 ]
     mass: 18.998403
   - symbol: F  # 27
     coordinates: [  0.7740593400000000,  0.3621123900000000,  0.6923503300000000 ]
     mass: 18.998403
   - symbol: F  # 28
     coordinates: [  0.2259406600000000,  0.3621123900000000,  0.8076496700000000 ]
     mass: 18.998403
   - symbol: Al # 29
     coordinates: [  0.6814026600000000,  0.7733832300000000,  0.8805018500000000 ]
     mass: 26.981539
   - symbol: Al # 30
     coordinates: [  0.3185973400000000,  0.7733832300000000,  0.6194981500000000 ]
     mass: 26.981539
   - symbol: Al # 31
     coordinates: [  0.6814026600000000,  0.2266167700000000,  0.3805018500000000 ]
     mass: 26.981539
   - symbol: Al # 32
     coordinates: [  0.3185973400000000,  0.2266167700000000,  0.1194981500000000 ]
     mass: 26.981539
   - symbol: Ca # 33
     coordinates: [  0.0000000000000000,  0.6764729000000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 34
     coordinates: [  0.5000000000000000,  0.2049366000000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 35
     coordinates: [  0.0000000000000000,  0.3235271000000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 36
     coordinates: [  0.5000000000000000,  0.7950634000000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ba # 37
     coordinates: [  0.8181166400000000,  0.2392702500000000,  0.5673577000000000 ]
     mass: 137.327000
   - symbol: Ba # 38
     coordinates: [  0.1818833600000000,  0.2392702500000000,  0.9326423000000000 ]
     mass: 137.327000
   - symbol: Ba # 39
     coordinates: [  0.1818833600000000,  0.7607297500000000,  0.4326423000000000 ]
     mass: 137.327000
   - symbol: Ba # 40
     coordinates: [  0.8181166400000000,  0.7607297500000000,  0.0673577000000000 ]
     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
   - 21
   - 22
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40

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