Materials id 6571 / BaCuAs2O7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6571-20180417.tar.lzma <./mp-6571-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6571/ <https://www.materialsproject.org/materials/mp-6571/>`_

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

.. image:: mp-6571-band.png

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

.. image:: mp-6571-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6571-tprops.png

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

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

::

   lattice:
   - [     5.8044390899999998,     0.0000000000000000,    -0.0245378200000000 ] # a
   - [     0.0000000000000000,     8.3988630200000003,     0.0000000000000000 ] # b
   - [    -5.4040355399999997,     0.0000000000000000,    13.0535701999999993 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3118789200000000,  0.4096225700000000,  0.6095045900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6881210800000001,  0.9096225700000000,  0.8904954100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.6881210800000001,  0.5903774300000000,  0.3904954100000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3118789200000000,  0.0903774300000000,  0.1095045900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6338872000000000,  0.3524186600000000,  0.5115151200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3661128000000000,  0.8524186600000000,  0.9884848800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3661128000000000,  0.6475813400000000,  0.4884848800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6338872000000000,  0.1475813400000000,  0.0115151200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1001545200000000,  0.3446380600000000,  0.3933688800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8998454800000000,  0.8446380600000000,  0.1066311200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.8998454800000000,  0.6553619400000000,  0.6066311200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.1001545200000000,  0.1553619400000000,  0.8933688800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3285657200000000,  0.1131315900000000,  0.5312266700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.6714342800000000,  0.6131315899999999,  0.9687733300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6714342800000000,  0.8868684100000001,  0.4687733300000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3285657200000000,  0.3868684100000000,  0.0312266700000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.6655044600000000,  0.3753827600000000,  0.2384002900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.3344955400000000,  0.8753827600000000,  0.2615997100000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3344955400000000,  0.6246172400000000,  0.7615997100000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.6655044600000000,  0.1246172400000000,  0.7384002900000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.8432327900000000,  0.5574882600000000,  0.8141695600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.1567672100000000,  0.0574882600000000,  0.6858304400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.1567672100000000,  0.4425117400000000,  0.1858304400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8432327900000000,  0.9425117400000000,  0.3141695600000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.4955639100000000,  0.6549803100000000,  0.1497690200000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5044360900000000,  0.1549803100000000,  0.3502309800000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.5044360900000000,  0.3450196900000000,  0.8502309800000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.4955639100000000,  0.8450196900000000,  0.6497690200000000 ]
     mass: 15.999400
   - symbol: Cu # 29
     coordinates: [  0.3373628700000000,  0.6412461900000000,  0.6218971800000000 ]
     mass: 63.546000
   - symbol: Cu # 30
     coordinates: [  0.3373628700000000,  0.8587538100000000,  0.1218971800000000 ]
     mass: 63.546000
   - symbol: Cu # 31
     coordinates: [  0.6626371300000000,  0.3587538100000000,  0.3781028200000000 ]
     mass: 63.546000
   - symbol: Cu # 32
     coordinates: [  0.6626371300000000,  0.1412461900000000,  0.8781028200000000 ]
     mass: 63.546000
   - symbol: As # 33
     coordinates: [  0.5980664999999999,  0.5337376700000001,  0.8453167500000000 ]
     mass: 74.921600
   - symbol: As # 34
     coordinates: [  0.3371946400000000,  0.3204521200000000,  0.5053048999999999 ]
     mass: 74.921600
   - symbol: As # 35
     coordinates: [  0.5980664999999999,  0.9662623299999999,  0.3453167500000000 ]
     mass: 74.921600
   - symbol: As # 36
     coordinates: [  0.4019335000000000,  0.4662623300000000,  0.1546832500000000 ]
     mass: 74.921600
   - symbol: As # 37
     coordinates: [  0.6628053600000000,  0.6795478800000000,  0.4946951000000000 ]
     mass: 74.921600
   - symbol: As # 38
     coordinates: [  0.3371946400000000,  0.1795478800000000,  0.0053049000000000 ]
     mass: 74.921600
   - symbol: As # 39
     coordinates: [  0.6628053600000000,  0.8204521200000000,  0.9946951000000001 ]
     mass: 74.921600
   - symbol: As # 40
     coordinates: [  0.4019335000000000,  0.0337376700000000,  0.6546832500000000 ]
     mass: 74.921600
   - symbol: Ba # 41
     coordinates: [  0.0006207500000000,  0.6505461500000000,  0.2874822400000000 ]
     mass: 137.327000
   - symbol: Ba # 42
     coordinates: [  0.9993792500000001,  0.1505461500000000,  0.2125177600000000 ]
     mass: 137.327000
   - symbol: Ba # 43
     coordinates: [  0.9993792500000001,  0.3494538500000000,  0.7125177600000000 ]
     mass: 137.327000
   - symbol: Ba # 44
     coordinates: [  0.0006207500000000,  0.8494538500000000,  0.7874822400000000 ]
     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

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