Materials id 14889 / K9Fe2S7 / P2_13 (198)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_13 (198) / P 2ac 2ab 3
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-14889-20180417.tar.lzma <./mp-14889-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14889/ <https://www.materialsproject.org/materials/mp-14889/>`_

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

.. image:: mp-14889-band.png

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

.. image:: mp-14889-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14889-tprops.png

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

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

::

   lattice:
   - [    12.4749758100000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.4749758100000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.4749758100000001 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.2008296000000000,  0.2991704000000000,  0.7008296000000001 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.2991704000000000,  0.7008296000000001,  0.2008296000000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.7008296000000001,  0.2008296000000000,  0.2991704000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.7991703999999999,  0.7991703999999999,  0.7991703999999999 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4220197200000000,  0.9469164900000000,  0.8141155300000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9220197200000000,  0.5530835100000000,  0.1858844700000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.5779802800000000,  0.4469164900000000,  0.6858844700000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5530835100000000,  0.1858844700000000,  0.9220197200000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.6858844700000000,  0.5779802800000000,  0.4469164900000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.1858844700000000,  0.9220197200000000,  0.5530835100000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.9469164900000000,  0.8141155300000000,  0.4220197200000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8141155300000000,  0.4220197200000000,  0.9469164900000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.4469164900000000,  0.6858844700000000,  0.5779802800000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.0530835100000000,  0.3141155300000000,  0.0779802800000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.3141155300000000,  0.0779802800000000,  0.0530835100000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.0779802800000000,  0.0530835100000000,  0.3141155300000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.5891854700000000,  0.9390639200000001,  0.3365609100000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.0891854700000000,  0.5609360799999999,  0.6634390900000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.4108145300000000,  0.4390639200000000,  0.1634390900000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.5609360799999999,  0.6634390900000000,  0.0891854700000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.1634390900000000,  0.4108145300000000,  0.4390639200000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.6634390900000000,  0.0891854700000000,  0.5609360799999999 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.9390639200000001,  0.3365609100000000,  0.5891854700000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.3365609100000000,  0.5891854700000000,  0.9390639200000001 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.4390639200000000,  0.1634390900000000,  0.4108145300000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.0609360800000000,  0.8365609100000000,  0.9108145300000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.8365609100000000,  0.9108145300000000,  0.0609360800000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.9108145300000000,  0.0609360800000000,  0.8365609100000000 ]
     mass: 32.065000
   - symbol: K  # 29
     coordinates: [  0.7086647900000000,  0.8231713500000000,  0.5460676200000000 ]
     mass: 39.098300
   - symbol: K  # 30
     coordinates: [  0.2619554700000000,  0.7619554700000000,  0.7380445300000000 ]
     mass: 39.098300
   - symbol: K  # 31
     coordinates: [  0.7380445300000000,  0.2619554700000000,  0.7619554700000000 ]
     mass: 39.098300
   - symbol: K  # 32
     coordinates: [  0.7619554700000000,  0.7380445300000000,  0.2619554700000000 ]
     mass: 39.098300
   - symbol: K  # 33
     coordinates: [  0.0587307000000000,  0.0587307000000000,  0.0587307000000000 ]
     mass: 39.098300
   - symbol: K  # 34
     coordinates: [  0.4412693000000000,  0.9412693000000000,  0.5587307000000000 ]
     mass: 39.098300
   - symbol: K  # 35
     coordinates: [  0.5587307000000000,  0.4412693000000000,  0.9412693000000000 ]
     mass: 39.098300
   - symbol: K  # 36
     coordinates: [  0.9412693000000000,  0.5587307000000000,  0.4412693000000000 ]
     mass: 39.098300
   - symbol: K  # 37
     coordinates: [  0.8349081400000000,  0.9996398200000000,  0.2981391000000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.2981391000000000,  0.8349081400000000,  0.9996398200000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.9996398200000000,  0.2981391000000000,  0.8349081400000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.5003601800000000,  0.7018609000000000,  0.3349081400000000 ]
     mass: 39.098300
   - symbol: K  # 41
     coordinates: [  0.7981391000000000,  0.6650918600000000,  0.0003601800000000 ]
     mass: 39.098300
   - symbol: K  # 42
     coordinates: [  0.0003601800000000,  0.7981391000000000,  0.6650918600000000 ]
     mass: 39.098300
   - symbol: K  # 43
     coordinates: [  0.2018609000000000,  0.1650918600000000,  0.4996398200000000 ]
     mass: 39.098300
   - symbol: K  # 44
     coordinates: [  0.7018609000000000,  0.3349081400000000,  0.5003601800000000 ]
     mass: 39.098300
   - symbol: K  # 45
     coordinates: [  0.5787194600000000,  0.9212805400000000,  0.0787194600000000 ]
     mass: 39.098300
   - symbol: K  # 46
     coordinates: [  0.9212805400000000,  0.0787194600000000,  0.5787194600000000 ]
     mass: 39.098300
   - symbol: K  # 47
     coordinates: [  0.0787194600000000,  0.5787194600000000,  0.9212805400000000 ]
     mass: 39.098300
   - symbol: K  # 48
     coordinates: [  0.4212805400000000,  0.4212805400000000,  0.4212805400000000 ]
     mass: 39.098300
   - symbol: K  # 49
     coordinates: [  0.3231713500000000,  0.9539323800000000,  0.2913352100000000 ]
     mass: 39.098300
   - symbol: K  # 50
     coordinates: [  0.8231713500000000,  0.5460676200000000,  0.7086647900000000 ]
     mass: 39.098300
   - symbol: K  # 51
     coordinates: [  0.4996398200000000,  0.2018609000000000,  0.1650918600000000 ]
     mass: 39.098300
   - symbol: K  # 52
     coordinates: [  0.5460676200000000,  0.7086647900000000,  0.8231713500000000 ]
     mass: 39.098300
   - symbol: K  # 53
     coordinates: [  0.2086647900000000,  0.6768286500000000,  0.4539323800000000 ]
     mass: 39.098300
   - symbol: K  # 54
     coordinates: [  0.2380445300000000,  0.2380445300000000,  0.2380445300000000 ]
     mass: 39.098300
   - symbol: K  # 55
     coordinates: [  0.9539323800000000,  0.2913352100000000,  0.3231713500000000 ]
     mass: 39.098300
   - symbol: K  # 56
     coordinates: [  0.2913352100000000,  0.3231713500000000,  0.9539323800000000 ]
     mass: 39.098300
   - symbol: K  # 57
     coordinates: [  0.4539323800000000,  0.2086647900000000,  0.6768286500000000 ]
     mass: 39.098300
   - symbol: K  # 58
     coordinates: [  0.0460676200000000,  0.7913352100000000,  0.1768286500000000 ]
     mass: 39.098300
   - symbol: K  # 59
     coordinates: [  0.7913352100000000,  0.1768286500000000,  0.0460676200000000 ]
     mass: 39.098300
   - symbol: K  # 60
     coordinates: [  0.1768286500000000,  0.0460676200000000,  0.7913352100000000 ]
     mass: 39.098300
   - symbol: K  # 61
     coordinates: [  0.6650918600000000,  0.0003601800000000,  0.7981391000000000 ]
     mass: 39.098300
   - symbol: K  # 62
     coordinates: [  0.1650918600000000,  0.4996398200000000,  0.2018609000000000 ]
     mass: 39.098300
   - symbol: K  # 63
     coordinates: [  0.3349081400000000,  0.5003601800000000,  0.7018609000000000 ]
     mass: 39.098300
   - symbol: K  # 64
     coordinates: [  0.6768286500000000,  0.4539323800000000,  0.2086647900000000 ]
     mass: 39.098300
   - symbol: Fe # 65
     coordinates: [  0.0996437500000000,  0.4003562500000000,  0.5996437500000000 ]
     mass: 55.845000
   - symbol: Fe # 66
     coordinates: [  0.4003562500000000,  0.5996437500000000,  0.0996437500000000 ]
     mass: 55.845000
   - symbol: Fe # 67
     coordinates: [  0.5996437500000000,  0.0996437500000000,  0.4003562500000000 ]
     mass: 55.845000
   - symbol: Fe # 68
     coordinates: [  0.9003562500000000,  0.9003562500000000,  0.9003562500000000 ]
     mass: 55.845000
   - symbol: Fe # 69
     coordinates: [  0.4227898700000000,  0.0772101300000000,  0.9227898700000000 ]
     mass: 55.845000
   - symbol: Fe # 70
     coordinates: [  0.0772101300000000,  0.9227898700000000,  0.4227898700000000 ]
     mass: 55.845000
   - symbol: Fe # 71
     coordinates: [  0.9227898700000000,  0.4227898700000000,  0.0772101300000000 ]
     mass: 55.845000
   - symbol: Fe # 72
     coordinates: [  0.5772101300000000,  0.5772101300000000,  0.5772101300000000 ]
     mass: 55.845000
   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
   - 67
   - 68
   - 69
   - 70
   - 71
   - 72

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