Materials id 12455 / TmCuS2 / 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-12455-20180417.tar.lzma <./mp-12455-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12455/ <https://www.materialsproject.org/materials/mp-12455/>`_

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

.. image:: mp-12455-band.png

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

.. image:: mp-12455-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12455-tprops.png

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

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

::

   lattice:
   - [    13.0517497099999993,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.8528809300000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.1254127900000004 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.7941469400000000,  0.2500000000000000,  0.2572299700000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.2058530600000000,  0.7500000000000000,  0.7427700300000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.7058530600000000,  0.7500000000000000,  0.7572299700000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.2941469400000000,  0.2500000000000000,  0.2427700300000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.9574426000000000,  0.2500000000000000,  0.7467251200000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.4574426000000000,  0.2500000000000000,  0.7532748800000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.5425574000000000,  0.7500000000000000,  0.2467251200000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.0425574000000000,  0.7500000000000000,  0.2532748800000000 ]
     mass: 32.065000
   - symbol: Cu # 9
     coordinates: [  0.9571859500000000,  0.2500000000000000,  0.1280252500000000 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.5428140500000000,  0.7500000000000000,  0.6280252500000000 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.0428140500000000,  0.7500000000000000,  0.8719747500000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.4571859500000000,  0.2500000000000000,  0.3719747500000000 ]
     mass: 63.546000
   - symbol: Tm # 13
     coordinates: [  0.1323332500000000,  0.2500000000000000,  0.5049536999999999 ]
     mass: 168.934210
   - symbol: Tm # 14
     coordinates: [  0.8676667500000000,  0.7500000000000000,  0.4950463000000000 ]
     mass: 168.934210
   - symbol: Tm # 15
     coordinates: [  0.3676667500000000,  0.7500000000000000,  0.0049537000000000 ]
     mass: 168.934210
   - symbol: Tm # 16
     coordinates: [  0.6323332500000000,  0.2500000000000000,  0.9950463000000001 ]
     mass: 168.934210
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16

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