Materials id 3102 / TaCuS3 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3102-20180417.tar.lzma <./mp-3102-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3102/ <https://www.materialsproject.org/materials/mp-3102/>`_

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

.. image:: mp-3102-band.png

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

.. image:: mp-3102-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3102-tprops.png

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

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

::

   lattice:
   - [     9.3593074699999992,    -0.0000000000000000,     0.0000000000000000 ] # a
   - [    -0.0000000000000000,     3.4665631700000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.6647330900000004 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.5831712500000000,  0.7500000000000000,  0.4031603500000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.4226675800000000,  0.2500000000000000,  0.1732586600000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.5773324200000000,  0.7500000000000000,  0.8267413400000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.9226675800000000,  0.2500000000000000,  0.3267413400000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.2170094500000000,  0.7500000000000000,  0.4004798400000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.7829905500000000,  0.2500000000000000,  0.5995201600000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.7170094500000000,  0.7500000000000000,  0.0995201600000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.2829905500000000,  0.2500000000000000,  0.9004798400000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.0831712500000000,  0.7500000000000000,  0.0968396500000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.9168287500000000,  0.2500000000000000,  0.9031603499999999 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.4168287500000000,  0.2500000000000000,  0.5968396500000001 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.0773324200000000,  0.7500000000000000,  0.6732586600000000 ]
     mass: 32.065000
   - symbol: Cu # 13
     coordinates: [  0.2752725200000000,  0.7500000000000000,  0.2125536400000000 ]
     mass: 63.546000
   - symbol: Cu # 14
     coordinates: [  0.2247274800000000,  0.2500000000000000,  0.7125536400000000 ]
     mass: 63.546000
   - symbol: Cu # 15
     coordinates: [  0.7752725200000000,  0.7500000000000000,  0.2874463600000000 ]
     mass: 63.546000
   - symbol: Cu # 16
     coordinates: [  0.7247274800000000,  0.2500000000000000,  0.7874463600000000 ]
     mass: 63.546000
   - symbol: Ta # 17
     coordinates: [  0.1073970100000000,  0.7500000000000000,  0.8687418400000000 ]
     mass: 180.947880
   - symbol: Ta # 18
     coordinates: [  0.8926029900000000,  0.2500000000000000,  0.1312581600000000 ]
     mass: 180.947880
   - symbol: Ta # 19
     coordinates: [  0.6073970100000000,  0.7500000000000000,  0.6312581600000000 ]
     mass: 180.947880
   - symbol: Ta # 20
     coordinates: [  0.3926029900000000,  0.2500000000000000,  0.3687418400000000 ]
     mass: 180.947880
   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