Materials id 4527 / Li8SnO6 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 3
- Phonon raw data: :download:`mp-4527-20180417.tar.lzma <./mp-4527-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4527/ <https://www.materialsproject.org/materials/mp-4527/>`_

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

.. image:: mp-4527-band.png

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

.. image:: mp-4527-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4527-tprops.png

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

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

::

   lattice:
   - [     5.4493714100000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -2.7246857000000002,     4.7192940900000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    15.2548451299999996 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.2918405900000000,  0.3134161200000000,  0.2129664600000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.0215755200000000,  0.7081594100000000,  0.2129664600000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.6865838800000000,  0.9784244800000000,  0.2129664600000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.3748260800000000,  0.0199172200000000,  0.1203668800000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.6450911400000000,  0.6251739200000000,  0.1203668800000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.9800827800000000,  0.3549088600000000,  0.1203668800000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3218120800000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0115212500000000 ]
     mass: 6.941000
   - symbol: Li # 9
     coordinates: [  0.9585072600000000,  0.6467494499999999,  0.5462997900000000 ]
     mass: 6.941000
   - symbol: Li # 10
     coordinates: [  0.6882421900000000,  0.0414927400000000,  0.5462997900000000 ]
     mass: 6.941000
   - symbol: Li # 11
     coordinates: [  0.3532505500000000,  0.3117578100000000,  0.5462997900000000 ]
     mass: 6.941000
   - symbol: Li # 12
     coordinates: [  0.0414927400000000,  0.3532505500000000,  0.4537002100000000 ]
     mass: 6.941000
   - symbol: Li # 13
     coordinates: [  0.3117578100000000,  0.9585072600000000,  0.4537002100000000 ]
     mass: 6.941000
   - symbol: Li # 14
     coordinates: [  0.6467494499999999,  0.6882421900000000,  0.4537002100000000 ]
     mass: 6.941000
   - symbol: Li # 15
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6551454200000000 ]
     mass: 6.941000
   - symbol: Li # 16
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3448545800000000 ]
     mass: 6.941000
   - symbol: Li # 17
     coordinates: [  0.6251739200000000,  0.9800827800000000,  0.8796331200000000 ]
     mass: 6.941000
   - symbol: Li # 18
     coordinates: [  0.3549088600000000,  0.3748260800000000,  0.8796331200000000 ]
     mass: 6.941000
   - symbol: Li # 19
     coordinates: [  0.0199172200000000,  0.6450911400000000,  0.8796331200000000 ]
     mass: 6.941000
   - symbol: Li # 20
     coordinates: [  0.7081594100000000,  0.6865838800000000,  0.7870335400000000 ]
     mass: 6.941000
   - symbol: Li # 21
     coordinates: [  0.9784244800000000,  0.2918405900000000,  0.7870335400000000 ]
     mass: 6.941000
   - symbol: Li # 22
     coordinates: [  0.3134161200000000,  0.0215755200000000,  0.7870335400000000 ]
     mass: 6.941000
   - symbol: Li # 23
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9884787500000000 ]
     mass: 6.941000
   - symbol: Li # 24
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6781879200000001 ]
     mass: 6.941000
   - symbol: O  # 25
     coordinates: [  0.6827334600000000,  0.9870410700000000,  0.0812464500000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3623590600000000,  0.0160667900000000,  0.2520868800000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6537077400000000,  0.6376409400000000,  0.2520868800000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.9839332100000000,  0.3462922600000000,  0.2520868800000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.3043076100000000,  0.3172665400000000,  0.0812464500000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.0129589300000000,  0.6956923900000000,  0.0812464500000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.3494001300000000,  0.3203744000000000,  0.4145797900000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0290257200000000,  0.3494001300000000,  0.5854202100000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.3203744000000000,  0.9709742800000000,  0.5854202100000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.6505998700000000,  0.6796256000000001,  0.5854202100000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.9709742800000000,  0.6505998700000000,  0.4145797900000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.6796256000000001,  0.0290257200000000,  0.4145797900000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.0160667900000000,  0.6537077400000000,  0.7479131200000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.6956923900000000,  0.6827334600000000,  0.9187535500000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.9870410700000000,  0.3043076100000000,  0.9187535500000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.3172665400000000,  0.0129589300000000,  0.9187535500000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.6376409400000000,  0.9839332100000000,  0.7479131200000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.3462922600000000,  0.3623590600000000,  0.7479131200000000 ]
     mass: 15.999400
   - symbol: Sn # 43
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 118.710000
   - symbol: Sn # 44
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 118.710000
   - symbol: Sn # 45
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 118.710000
   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
   - 45

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