Materials id 17894 / Rb3Sm(PS4)2 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17894-20180417.tar.lzma <./mp-17894-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17894/ <https://www.materialsproject.org/materials/mp-17894/>`_

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

.. image:: mp-17894-band.png

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

.. image:: mp-17894-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17894-tprops.png

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

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

::

   lattice:
   - [     9.6848863200000004,     0.0000000000000000,     0.0400603200000000 ] # a
   - [     0.0000000000000000,     6.7536098700000000,     0.0000000000000000 ] # b
   - [    -0.0885832600000000,     0.0000000000000000,    11.4614593100000004 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.3717572600000000,  0.1902728900000000,  0.3097253200000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.0888475200000000,  0.1706152800000000,  0.8427410800000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.9111524800000000,  0.6706152800000000,  0.1572589200000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.6282427400000000,  0.6902728900000000,  0.6902746800000000 ]
     mass: 30.973762
   - symbol: S  # 5
     coordinates: [  0.0968171700000000,  0.9314087000000000,  0.7336964900000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9031828300000000,  0.4314087000000000,  0.2663035100000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.2661960100000000,  0.1961511800000000,  0.9386384500000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.7338039900000000,  0.6961511800000000,  0.0613615500000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.9408229000000000,  0.9189731200000000,  0.2551844600000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.9336901700000000,  0.1057342000000000,  0.9591621000000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.0591771000000000,  0.4189731200000000,  0.7448155400000001 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.0663098300000000,  0.6057342000000000,  0.0408379000000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.8032050900000000,  0.6944137900000000,  0.5903935400000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.1967949100000000,  0.1944137900000000,  0.4096064600000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.6550837800000000,  0.4506963400000000,  0.7982089100000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.3449162200000000,  0.9506963400000000,  0.2017910900000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.4445275100000000,  0.6848203800000000,  0.6078690900000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.5554724900000000,  0.1848203800000000,  0.3921309100000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.6467190400000000,  0.9395634300000000,  0.7932886600000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.3532809600000000,  0.4395634300000000,  0.2067113400000000 ]
     mass: 32.065000
   - symbol: Rb # 21
     coordinates: [  0.6410567600000000,  0.1983317500000000,  0.0929897700000000 ]
     mass: 85.467800
   - symbol: Rb # 22
     coordinates: [  0.3589432400000000,  0.6983317500000000,  0.9070102300000000 ]
     mass: 85.467800
   - symbol: Rb # 23
     coordinates: [  0.1694591900000000,  0.6916832600000000,  0.4213445800000000 ]
     mass: 85.467800
   - symbol: Rb # 24
     coordinates: [  0.8305408100000000,  0.1916832600000000,  0.5786554200000000 ]
     mass: 85.467800
   - symbol: Rb # 25
     coordinates: [  0.3944746200000000,  0.1920656100000000,  0.6514516500000000 ]
     mass: 85.467800
   - symbol: Rb # 26
     coordinates: [  0.6055253800000000,  0.6920656100000000,  0.3485483500000000 ]
     mass: 85.467800
   - symbol: Sm # 27
     coordinates: [  0.1132118700000000,  0.2129900800000000,  0.1494196000000000 ]
     mass: 150.360000
   - symbol: Sm # 28
     coordinates: [  0.8867881300000000,  0.7129900800000000,  0.8505804000000000 ]
     mass: 150.360000
   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

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