Materials id 3361 / Ba3Al2F12 / Pnnm (58)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnnm (58) / -P 2 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3361-20180417.tar.lzma <./mp-3361-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3361/ <https://www.materialsproject.org/materials/mp-3361/>`_

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

.. image:: mp-3361-band.png

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

.. image:: mp-3361-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3361-tprops.png

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

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

::

   lattice:
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   - [     0.0000000000000000,    10.1671527499999996,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.5036659900000000 ] # c
   points:
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     coordinates: [  0.0525404600000000,  0.7508606600000000,  0.1480407600000000 ]
     mass: 18.998403
   - symbol: F  # 2
     coordinates: [  0.9474595400000000,  0.2491393400000000,  0.1480407600000000 ]
     mass: 18.998403
   - symbol: F  # 3
     coordinates: [  0.5525404600000000,  0.7491393400000000,  0.3519592400000000 ]
     mass: 18.998403
   - symbol: F  # 4
     coordinates: [  0.4474595400000000,  0.2508606600000000,  0.3519592400000000 ]
     mass: 18.998403
   - symbol: F  # 5
     coordinates: [  0.9474595400000000,  0.2491393400000000,  0.8519592400000000 ]
     mass: 18.998403
   - symbol: F  # 6
     coordinates: [  0.0525404600000000,  0.7508606600000000,  0.8519592400000000 ]
     mass: 18.998403
   - symbol: F  # 7
     coordinates: [  0.4474595400000000,  0.2508606600000000,  0.6480407600000000 ]
     mass: 18.998403
   - symbol: F  # 8
     coordinates: [  0.5525404600000000,  0.7491393400000000,  0.6480407600000000 ]
     mass: 18.998403
   - symbol: F  # 9
     coordinates: [  0.0922348800000000,  0.8964561599999999,  0.3653777500000000 ]
     mass: 18.998403
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     coordinates: [  0.9077651200000000,  0.1035438400000000,  0.3653777500000000 ]
     mass: 18.998403
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     coordinates: [  0.5922348800000000,  0.6035438400000001,  0.1346222500000000 ]
     mass: 18.998403
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     coordinates: [  0.4077651200000000,  0.3964561600000000,  0.1346222500000000 ]
     mass: 18.998403
   - symbol: F  # 13
     coordinates: [  0.9077651200000000,  0.1035438400000000,  0.6346222500000001 ]
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     coordinates: [  0.0922348800000000,  0.8964561599999999,  0.6346222500000001 ]
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   - symbol: F  # 16
     coordinates: [  0.5922348800000000,  0.6035438400000001,  0.8653777499999999 ]
     mass: 18.998403
   - symbol: F  # 17
     coordinates: [  0.7332777300000000,  0.4481111800000000,  0.7156697100000000 ]
     mass: 18.998403
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     coordinates: [  0.7980456900000000,  0.0936104000000000,  0.0000000000000000 ]
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   - symbol: F  # 27
     coordinates: [  0.7019543100000000,  0.5936104000000000,  0.5000000000000000 ]
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   - symbol: F  # 28
     coordinates: [  0.2980456900000000,  0.4063896000000000,  0.5000000000000000 ]
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     coordinates: [  0.1443581500000000,  0.4760856800000000,  0.0000000000000000 ]
     mass: 18.998403
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     coordinates: [  0.3556418500000000,  0.9760856800000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 32
     coordinates: [  0.6443581500000000,  0.0239143200000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 33
     coordinates: [  0.5347399400000000,  0.8574772400000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 34
     coordinates: [  0.4652600600000000,  0.1425227600000000,  0.0000000000000000 ]
     mass: 18.998403
   - symbol: F  # 35
     coordinates: [  0.0347399400000000,  0.6425227600000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 36
     coordinates: [  0.9652600600000000,  0.3574772400000000,  0.5000000000000000 ]
     mass: 18.998403
   - symbol: F  # 37
     coordinates: [  0.7988721900000000,  0.6887700500000000,  0.7226402600000000 ]
     mass: 18.998403
   - symbol: F  # 38
     coordinates: [  0.2011278100000000,  0.3112299500000000,  0.7226402600000000 ]
     mass: 18.998403
   - symbol: F  # 39
     coordinates: [  0.2988721900000000,  0.8112299500000000,  0.7773597400000000 ]
     mass: 18.998403
   - symbol: F  # 40
     coordinates: [  0.7011278100000000,  0.1887700500000000,  0.7773597400000000 ]
     mass: 18.998403
   - symbol: F  # 41
     coordinates: [  0.2011278100000000,  0.3112299500000000,  0.2773597400000000 ]
     mass: 18.998403
   - symbol: F  # 42
     coordinates: [  0.7988721900000000,  0.6887700500000000,  0.2773597400000000 ]
     mass: 18.998403
   - symbol: F  # 43
     coordinates: [  0.7011278100000000,  0.1887700500000000,  0.2226402600000000 ]
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   - symbol: F  # 44
     coordinates: [  0.2988721900000000,  0.8112299500000000,  0.2226402600000000 ]
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   - symbol: F  # 45
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   - symbol: F  # 46
     coordinates: [  0.2332777300000000,  0.0518888200000000,  0.7843302900000000 ]
     mass: 18.998403
   - symbol: F  # 47
     coordinates: [  0.2667222700000000,  0.5518888199999999,  0.7156697100000000 ]
     mass: 18.998403
   - symbol: F  # 48
     coordinates: [  0.7332777300000000,  0.4481111800000000,  0.2843302900000000 ]
     mass: 18.998403
   - symbol: Al # 49
     coordinates: [  0.1434183300000000,  0.8979768000000000,  0.1861014400000000 ]
     mass: 26.981539
   - symbol: Al # 50
     coordinates: [  0.8565816700000000,  0.1020232000000000,  0.1861014400000000 ]
     mass: 26.981539
   - symbol: Al # 51
     coordinates: [  0.6434183300000000,  0.6020232000000000,  0.3138985600000000 ]
     mass: 26.981539
   - symbol: Al # 52
     coordinates: [  0.3565816700000000,  0.3979768000000000,  0.3138985600000000 ]
     mass: 26.981539
   - symbol: Al # 53
     coordinates: [  0.8565816700000000,  0.1020232000000000,  0.8138985600000000 ]
     mass: 26.981539
   - symbol: Al # 54
     coordinates: [  0.1434183300000000,  0.8979768000000000,  0.8138985600000000 ]
     mass: 26.981539
   - symbol: Al # 55
     coordinates: [  0.3565816700000000,  0.3979768000000000,  0.6861014400000000 ]
     mass: 26.981539
   - symbol: Al # 56
     coordinates: [  0.6434183300000000,  0.6020232000000000,  0.6861014400000000 ]
     mass: 26.981539
   - symbol: Ba # 57
     coordinates: [  0.8509966900000000,  0.8556660900000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 58
     coordinates: [  0.1490033100000000,  0.1443339100000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 59
     coordinates: [  0.3509966900000000,  0.6443339100000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 60
     coordinates: [  0.6490033100000000,  0.3556660900000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 61
     coordinates: [  0.7112486800000000,  0.2698864900000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 62
     coordinates: [  0.2887513200000000,  0.7301135100000000,  0.5000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 63
     coordinates: [  0.2112486800000000,  0.2301135100000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 64
     coordinates: [  0.7887513200000000,  0.7698864900000000,  0.0000000000000000 ]
     mass: 137.327000
   - symbol: Ba # 65
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2517957600000000 ]
     mass: 137.327000
   - symbol: Ba # 66
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2482042400000000 ]
     mass: 137.327000
   - symbol: Ba # 67
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7482042400000000 ]
     mass: 137.327000
   - symbol: Ba # 68
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7517957600000000 ]
     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
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66
   - 67
   - 68

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