Materials id 13840 / Ho3ScO6 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-13840-20180417.tar.lzma <./mp-13840-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13840/ <https://www.materialsproject.org/materials/mp-13840/>`_

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

.. image:: mp-13840-band.png

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

.. image:: mp-13840-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13840-tprops.png

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

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

::

   lattice:
   - [     9.3486594899999993,     0.0000000100000000,     0.0000000000000000 ] # a
   - [    -4.6743297600000000,     8.0961766100000006,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    10.8410725899999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8419986699999999,  0.8139218499999999,  0.6214952800000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1860781500000000,  0.0280768200000000,  0.6214952800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.9719231800000000,  0.1580013300000000,  0.6214952800000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1580013300000000,  0.1860781500000000,  0.3785047200000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.8139218499999999,  0.9719231800000000,  0.3785047200000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.0280768200000000,  0.8419986699999999,  0.3785047200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4830682300000000,  0.1226651100000000,  0.4299288800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8773348900000000,  0.3604031200000000,  0.4299288800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3604031200000000,  0.4830682300000000,  0.5700711200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1226651100000000,  0.6395968800000000,  0.5700711200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5169317700000000,  0.8773348900000000,  0.5700711200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.6395968800000000,  0.5169317700000000,  0.4299288800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.5086653400000000,  0.1472551900000000,  0.9548286100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8527448100000000,  0.3614101500000000,  0.9548286100000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6385898500000000,  0.4913346600000000,  0.9548286100000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8246679900000000,  0.5194114800000000,  0.7118380500000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.4805885200000000,  0.3052565100000000,  0.7118380500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6947434900000000,  0.1753320100000000,  0.7118380500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1497348900000000,  0.4559984400000000,  0.7632622200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5440015600000000,  0.6937364499999999,  0.7632622200000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.0270697800000000,  0.8164015600000000,  0.9034044500000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.7893317800000000,  0.9729302200000000,  0.9034044500000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.1835984400000000,  0.2106682200000000,  0.9034044500000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3062635500000000,  0.8502651100000000,  0.7632622200000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.1753320100000000,  0.4805885200000000,  0.2881619500000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5194114800000000,  0.6947434900000000,  0.2881619500000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.3052565100000000,  0.8246679900000000,  0.2881619500000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.4913346600000000,  0.8527448100000000,  0.0451713900000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.1472551900000000,  0.6385898500000000,  0.0451713900000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.3614101500000000,  0.5086653400000000,  0.0451713900000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.8164015600000000,  0.7893317800000000,  0.0965955500000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.2106682200000000,  0.0270697800000000,  0.0965955500000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.6937364499999999,  0.1497348900000000,  0.2367377800000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.4559984400000000,  0.3062635500000000,  0.2367377800000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.8502651100000000,  0.5440015600000000,  0.2367377800000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.9729302200000000,  0.1835984400000000,  0.0965955500000000 ]
     mass: 15.999400
   - symbol: Sc # 37
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 44.955912
   - symbol: Sc # 38
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 44.955912
   - symbol: Sc # 39
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
     mass: 44.955912
   - symbol: Sc # 40
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
     mass: 44.955912
   - symbol: Sc # 41
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
     mass: 44.955912
   - symbol: Sc # 42
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
     mass: 44.955912
   - symbol: Ho # 43
     coordinates: [  0.2256911500000000,  0.2669250400000000,  0.7057586800000000 ]
     mass: 164.930320
   - symbol: Ho # 44
     coordinates: [  0.7330749600000001,  0.9587661100000000,  0.7057586800000000 ]
     mass: 164.930320
   - symbol: Ho # 45
     coordinates: [  0.0412338900000000,  0.7743088500000000,  0.7057586800000000 ]
     mass: 164.930320
   - symbol: Ho # 46
     coordinates: [  0.7743088500000000,  0.7330749600000001,  0.2942413200000000 ]
     mass: 164.930320
   - symbol: Ho # 47
     coordinates: [  0.2669250400000000,  0.0412338900000000,  0.2942413200000000 ]
     mass: 164.930320
   - symbol: Ho # 48
     coordinates: [  0.9587661100000000,  0.2256911500000000,  0.2942413200000000 ]
     mass: 164.930320
   - symbol: Ho # 49
     coordinates: [  0.8923578200000000,  0.6002583700000000,  0.0390920200000000 ]
     mass: 164.930320
   - symbol: Ho # 50
     coordinates: [  0.3997416300000000,  0.2920994500000000,  0.0390920200000000 ]
     mass: 164.930320
   - symbol: Ho # 51
     coordinates: [  0.7079005500000000,  0.1076421800000000,  0.0390920200000000 ]
     mass: 164.930320
   - symbol: Ho # 52
     coordinates: [  0.4409755100000000,  0.0664082900000000,  0.6275746500000000 ]
     mass: 164.930320
   - symbol: Ho # 53
     coordinates: [  0.9335917100000000,  0.3745672200000000,  0.6275746500000000 ]
     mass: 164.930320
   - symbol: Ho # 54
     coordinates: [  0.6254327800000000,  0.5590244900000000,  0.6275746500000000 ]
     mass: 164.930320
   - symbol: Ho # 55
     coordinates: [  0.5590244900000000,  0.9335917100000000,  0.3724253500000000 ]
     mass: 164.930320
   - symbol: Ho # 56
     coordinates: [  0.0664082900000000,  0.6254327800000000,  0.3724253500000000 ]
     mass: 164.930320
   - symbol: Ho # 57
     coordinates: [  0.3745672200000000,  0.4409755100000000,  0.3724253500000000 ]
     mass: 164.930320
   - symbol: Ho # 58
     coordinates: [  0.1076421800000000,  0.3997416300000000,  0.9609079800000000 ]
     mass: 164.930320
   - symbol: Ho # 59
     coordinates: [  0.6002583700000000,  0.7079005500000000,  0.9609079800000000 ]
     mass: 164.930320
   - symbol: Ho # 60
     coordinates: [  0.2920994500000000,  0.8923578200000000,  0.9609079800000000 ]
     mass: 164.930320
   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
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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