Materials id 17208 / K2Li14Zr3O14 / Immm (71)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Immm (71) / -I 2 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-17208-20180417.tar.lzma <./mp-17208-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17208/ <https://www.materialsproject.org/materials/mp-17208/>`_

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

.. image:: mp-17208-band.png

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

.. image:: mp-17208-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-17208-tprops.png

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

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

::

   lattice:
   - [     7.2630640000000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     7.7608604300000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.4202002599999997 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.7713396400000000,  0.8401725700000000,  0.3644327800000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.7286603600000000,  0.3401725700000000,  0.1355672200000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.2286603600000000,  0.1598274300000000,  0.3644327800000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.2713396400000000,  0.6598274300000000,  0.1355672200000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.7713396400000000,  0.1598274300000000,  0.3644327800000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.5000000000000000,  0.3462073300000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.5000000000000000,  0.6537926700000000,  0.0000000000000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.5000000000000000,  0.6422229699999999,  0.2701949900000000 ]
     mass: 6.941000
   - symbol: Li # 9
     coordinates: [  0.0000000000000000,  0.8577770300000001,  0.2298050100000000 ]
     mass: 6.941000
   - symbol: Li # 10
     coordinates: [  0.0000000000000000,  0.1422229700000000,  0.2298050100000000 ]
     mass: 6.941000
   - symbol: Li # 11
     coordinates: [  0.5000000000000000,  0.3577770300000000,  0.2701949900000000 ]
     mass: 6.941000
   - symbol: Li # 12
     coordinates: [  0.2286603600000000,  0.8401725700000000,  0.3644327800000000 ]
     mass: 6.941000
   - symbol: Li # 13
     coordinates: [  0.7286603600000000,  0.6598274300000000,  0.1355672200000000 ]
     mass: 6.941000
   - symbol: Li # 14
     coordinates: [  0.2713396400000000,  0.3401725700000000,  0.1355672200000000 ]
     mass: 6.941000
   - symbol: Li # 15
     coordinates: [  0.2713396400000000,  0.3401725700000000,  0.8644327800000000 ]
     mass: 6.941000
   - symbol: Li # 16
     coordinates: [  0.2286603600000000,  0.8401725700000000,  0.6355672200000000 ]
     mass: 6.941000
   - symbol: Li # 17
     coordinates: [  0.7286603600000000,  0.6598274300000000,  0.8644327800000000 ]
     mass: 6.941000
   - symbol: Li # 18
     coordinates: [  0.7713396400000000,  0.1598274300000000,  0.6355672200000000 ]
     mass: 6.941000
   - symbol: Li # 19
     coordinates: [  0.2713396400000000,  0.6598274300000000,  0.8644327800000000 ]
     mass: 6.941000
   - symbol: Li # 20
     coordinates: [  0.0000000000000000,  0.8462073300000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Li # 21
     coordinates: [  0.0000000000000000,  0.1537926700000000,  0.5000000000000000 ]
     mass: 6.941000
   - symbol: Li # 22
     coordinates: [  0.0000000000000000,  0.1422229700000000,  0.7701949900000000 ]
     mass: 6.941000
   - symbol: Li # 23
     coordinates: [  0.5000000000000000,  0.3577770300000000,  0.7298050100000000 ]
     mass: 6.941000
   - symbol: Li # 24
     coordinates: [  0.5000000000000000,  0.6422229699999999,  0.7298050100000000 ]
     mass: 6.941000
   - symbol: Li # 25
     coordinates: [  0.0000000000000000,  0.8577770300000001,  0.7701949900000000 ]
     mass: 6.941000
   - symbol: Li # 26
     coordinates: [  0.7286603600000000,  0.3401725700000000,  0.8644327800000000 ]
     mass: 6.941000
   - symbol: Li # 27
     coordinates: [  0.2286603600000000,  0.1598274300000000,  0.6355672200000000 ]
     mass: 6.941000
   - symbol: Li # 28
     coordinates: [  0.7713396400000000,  0.8401725700000000,  0.6355672200000000 ]
     mass: 6.941000
   - symbol: O  # 29
     coordinates: [  0.5000000000000000,  0.1794187900000000,  0.3720326500000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.5000000000000000,  0.7904739400000000,  0.1292931700000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.5000000000000000,  0.2095260600000000,  0.1292931700000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0000000000000000,  0.7095260600000000,  0.3707068300000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.0000000000000000,  0.2904739400000000,  0.3707068300000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.7855013400000000,  0.0000000000000000,  0.2444676900000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.2855013400000000,  0.5000000000000000,  0.2555323100000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.7144986600000000,  0.5000000000000000,  0.2555323100000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.2144986600000000,  0.0000000000000000,  0.2444676900000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.7129376900000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.2870623100000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.5000000000000000,  0.8205812099999999,  0.3720326500000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.0000000000000000,  0.6794187900000001,  0.1279673500000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.0000000000000000,  0.3205812100000000,  0.1279673500000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.0000000000000000,  0.6794187900000001,  0.8720326500000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.0000000000000000,  0.2904739400000000,  0.6292931700000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.0000000000000000,  0.7095260600000000,  0.6292931700000000 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.5000000000000000,  0.2095260600000000,  0.8707068300000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.5000000000000000,  0.7904739400000000,  0.8707068300000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.2855013400000000,  0.5000000000000000,  0.7444676900000000 ]
     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.7855013400000000,  0.0000000000000000,  0.7555323100000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.2144986600000000,  0.0000000000000000,  0.7555323100000000 ]
     mass: 15.999400
   - symbol: O  # 51
     coordinates: [  0.7144986600000000,  0.5000000000000000,  0.7444676900000000 ]
     mass: 15.999400
   - symbol: O  # 52
     coordinates: [  0.2129376900000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 53
     coordinates: [  0.7870623100000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 54
     coordinates: [  0.0000000000000000,  0.3205812100000000,  0.8720326500000000 ]
     mass: 15.999400
   - symbol: O  # 55
     coordinates: [  0.5000000000000000,  0.1794187900000000,  0.6279673500000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.5000000000000000,  0.8205812099999999,  0.6279673500000000 ]
     mass: 15.999400
   - symbol: K  # 57
     coordinates: [  0.7607791600000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 58
     coordinates: [  0.2392208400000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 39.098300
   - symbol: K  # 59
     coordinates: [  0.2607791600000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: K  # 60
     coordinates: [  0.7392208400000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 39.098300
   - symbol: Zr # 61
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 91.224000
   - symbol: Zr # 62
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2717875000000000 ]
     mass: 91.224000
   - symbol: Zr # 63
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2282125000000000 ]
     mass: 91.224000
   - symbol: Zr # 64
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 91.224000
   - symbol: Zr # 65
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7717875000000000 ]
     mass: 91.224000
   - symbol: Zr # 66
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7282125000000000 ]
     mass: 91.224000
   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
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66

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