Materials id 17947 / BaCu2GeS4 / P3_121 (152)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P3_121 (152) / P 31 2"
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-17947-20180417.tar.lzma <./mp-17947-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17947/ <https://www.materialsproject.org/materials/mp-17947/>`_

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

.. image:: mp-17947-band.png

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

.. image:: mp-17947-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17947-tprops.png

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

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

::

   lattice:
   - [     6.1667565499999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -3.0833782799999998,     5.3405678400000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.2976440100000008 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.0970168700000000,  0.7635329199999999,  0.4981170700000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.6665160400000000,  0.9029831300000000,  0.1647837400000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.2364670800000000,  0.3334839600000000,  0.8314504100000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.7635329199999999,  0.0970168700000000,  0.5018829299999999 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.3334839600000000,  0.2364670800000000,  0.1685495900000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9029831300000000,  0.6665160400000000,  0.8352162600000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.4895700300000000,  0.9534804400000000,  0.7183091700000001 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.4639104000000000,  0.5104299700000000,  0.3849758300000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.5360896000000001,  0.0465195600000000,  0.9483575000000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.5104299700000000,  0.4639104000000000,  0.6150241700000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.9534804400000000,  0.4895700300000000,  0.2816908300000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.0465195600000000,  0.5360896000000001,  0.0516425000000000 ]
     mass: 32.065000
   - symbol: Cu # 13
     coordinates: [  0.9334242200000000,  0.3569136600000000,  0.9113982000000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.3569136600000000,  0.9334242200000000,  0.0886018000000000 ]
     mass: 63.546000
   - symbol: Cu # 15
     coordinates: [  0.0665757800000000,  0.4234894300000000,  0.4219351300000000 ]
     mass: 63.546000
   - symbol: Cu # 16
     coordinates: [  0.4234894300000000,  0.0665757800000000,  0.5780648700000000 ]
     mass: 63.546000
   - symbol: Cu # 17
     coordinates: [  0.6430863400000000,  0.5765105700000001,  0.2447315400000000 ]
     mass: 63.546000
   - symbol: Cu # 18
     coordinates: [  0.5765105700000001,  0.6430863400000000,  0.7552684600000000 ]
     mass: 63.546000
   - symbol: Ge # 19
     coordinates: [  0.7089942500000000,  0.7089942500000000,  0.5000000000000000 ]
     mass: 72.640000
   - symbol: Ge # 20
     coordinates: [  0.2910057500000000,  0.0000000000000000,  0.8333333300000000 ]
     mass: 72.640000
   - symbol: Ge # 21
     coordinates: [  0.0000000000000000,  0.2910057500000000,  0.1666666700000000 ]
     mass: 72.640000
   - symbol: Ba # 22
     coordinates: [  0.0000000000000000,  0.4341429900000000,  0.6666666700000000 ]
     mass: 137.327000
   - symbol: Ba # 23
     coordinates: [  0.4341429900000000,  0.0000000000000000,  0.3333333300000000 ]
     mass: 137.327000
   - symbol: Ba # 24
     coordinates: [  0.5658570100000000,  0.5658570100000000,  0.0000000000000000 ]
     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

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