Materials id 14890 / Rb9Fe2S7 / 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-14890-20180417.tar.lzma <./mp-14890-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14890/ <https://www.materialsproject.org/materials/mp-14890/>`_

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

.. image:: mp-14890-band.png

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

.. image:: mp-14890-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14890-tprops.png

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

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

::

   lattice:
   - [    12.9458043499999995,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.9458043499999995,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.9458043499999995 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.1968606000000000,  0.3031394000000000,  0.6968606000000001 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.3031394000000000,  0.6968606000000001,  0.1968606000000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.6968606000000001,  0.1968606000000000,  0.3031394000000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.8031393999999999,  0.8031393999999999,  0.8031393999999999 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.4204614500000000,  0.9523663000000000,  0.8169026900000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.9204614500000000,  0.5476337000000000,  0.1830973100000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.5795385500000000,  0.4523663000000000,  0.6830973100000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5476337000000000,  0.1830973100000000,  0.9204614500000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.6830973100000000,  0.5795385500000000,  0.4523663000000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.1830973100000000,  0.9204614500000000,  0.5476337000000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.9523663000000000,  0.8169026900000000,  0.4204614500000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.8169026900000000,  0.4204614500000000,  0.9523663000000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.4523663000000000,  0.6830973100000000,  0.5795385500000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.0476337000000000,  0.3169026900000000,  0.0795385500000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.3169026900000000,  0.0795385500000000,  0.0476337000000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.0795385500000000,  0.0476337000000000,  0.3169026900000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.5896475400000000,  0.9447721800000000,  0.3390144000000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.0896475400000000,  0.5552278200000000,  0.6609856000000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.9103524600000000,  0.0552278200000000,  0.8390144000000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.5552278200000000,  0.6609856000000000,  0.0896475400000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.1609856000000000,  0.4103524600000000,  0.4447721800000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.6609856000000000,  0.0896475400000000,  0.5552278200000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.9447721800000000,  0.3390144000000000,  0.5896475400000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.3390144000000000,  0.5896475400000000,  0.9447721800000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.4447721800000000,  0.1609856000000000,  0.4103524600000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.0552278200000000,  0.8390144000000000,  0.9103524600000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.8390144000000000,  0.9103524600000000,  0.0552278200000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.4103524600000000,  0.4447721800000000,  0.1609856000000000 ]
     mass: 32.065000
   - symbol: Fe # 29
     coordinates: [  0.0995783800000000,  0.4004216200000000,  0.5995783800000000 ]
     mass: 55.845000
   - symbol: Fe # 30
     coordinates: [  0.4004216200000000,  0.5995783800000000,  0.0995783800000000 ]
     mass: 55.845000
   - symbol: Fe # 31
     coordinates: [  0.5995783800000000,  0.0995783800000000,  0.4004216200000000 ]
     mass: 55.845000
   - symbol: Fe # 32
     coordinates: [  0.9004216200000000,  0.9004216200000000,  0.9004216200000000 ]
     mass: 55.845000
   - symbol: Fe # 33
     coordinates: [  0.4213412200000000,  0.0786587800000000,  0.9213412200000000 ]
     mass: 55.845000
   - symbol: Fe # 34
     coordinates: [  0.0786587800000000,  0.9213412200000000,  0.4213412200000000 ]
     mass: 55.845000
   - symbol: Fe # 35
     coordinates: [  0.9213412200000000,  0.4213412200000000,  0.0786587800000000 ]
     mass: 55.845000
   - symbol: Fe # 36
     coordinates: [  0.5786587800000000,  0.5786587800000000,  0.5786587800000000 ]
     mass: 55.845000
   - symbol: Rb # 37
     coordinates: [  0.9529856900000000,  0.2900180100000000,  0.3251553100000000 ]
     mass: 85.467800
   - symbol: Rb # 38
     coordinates: [  0.5594040000000000,  0.4405960000000000,  0.9405960000000000 ]
     mass: 85.467800
   - symbol: Rb # 39
     coordinates: [  0.4405960000000000,  0.9405960000000000,  0.5594040000000000 ]
     mass: 85.467800
   - symbol: Rb # 40
     coordinates: [  0.0594040000000000,  0.0594040000000000,  0.0594040000000000 ]
     mass: 85.467800
   - symbol: Rb # 41
     coordinates: [  0.7643550400000000,  0.7356449600000000,  0.2643550400000000 ]
     mass: 85.467800
   - symbol: Rb # 42
     coordinates: [  0.7356449600000000,  0.2643550400000000,  0.7643550400000000 ]
     mass: 85.467800
   - symbol: Rb # 43
     coordinates: [  0.2643550400000000,  0.7643550400000000,  0.7356449600000000 ]
     mass: 85.467800
   - symbol: Rb # 44
     coordinates: [  0.2356449600000000,  0.2356449600000000,  0.2356449600000000 ]
     mass: 85.467800
   - symbol: Rb # 45
     coordinates: [  0.5773764100000000,  0.9226235900000000,  0.0773764100000000 ]
     mass: 85.467800
   - symbol: Rb # 46
     coordinates: [  0.9226235900000000,  0.0773764100000000,  0.5773764100000000 ]
     mass: 85.467800
   - symbol: Rb # 47
     coordinates: [  0.0773764100000000,  0.5773764100000000,  0.9226235900000000 ]
     mass: 85.467800
   - symbol: Rb # 48
     coordinates: [  0.4226235900000000,  0.4226235900000000,  0.4226235900000000 ]
     mass: 85.467800
   - symbol: Rb # 49
     coordinates: [  0.3251553100000000,  0.9529856900000000,  0.2900180100000000 ]
     mass: 85.467800
   - symbol: Rb # 50
     coordinates: [  0.8251553100000000,  0.5470143100000000,  0.7099819900000000 ]
     mass: 85.467800
   - symbol: Rb # 51
     coordinates: [  0.6748446900000000,  0.4529856900000000,  0.2099819900000000 ]
     mass: 85.467800
   - symbol: Rb # 52
     coordinates: [  0.5470143100000000,  0.7099819900000000,  0.8251553100000000 ]
     mass: 85.467800
   - symbol: Rb # 53
     coordinates: [  0.2099819900000000,  0.6748446900000000,  0.4529856900000000 ]
     mass: 85.467800
   - symbol: Rb # 54
     coordinates: [  0.7099819900000000,  0.8251553100000000,  0.5470143100000000 ]
     mass: 85.467800
   - symbol: Rb # 55
     coordinates: [  0.9405960000000000,  0.5594040000000000,  0.4405960000000000 ]
     mass: 85.467800
   - symbol: Rb # 56
     coordinates: [  0.2900180100000000,  0.3251553100000000,  0.9529856900000000 ]
     mass: 85.467800
   - symbol: Rb # 57
     coordinates: [  0.4529856900000000,  0.2099819900000000,  0.6748446900000000 ]
     mass: 85.467800
   - symbol: Rb # 58
     coordinates: [  0.0470143100000000,  0.7900180100000000,  0.1748446900000000 ]
     mass: 85.467800
   - symbol: Rb # 59
     coordinates: [  0.7900180100000000,  0.1748446900000000,  0.0470143100000000 ]
     mass: 85.467800
   - symbol: Rb # 60
     coordinates: [  0.1748446900000000,  0.0470143100000000,  0.7900180100000000 ]
     mass: 85.467800
   - symbol: Rb # 61
     coordinates: [  0.6640714800000000,  0.0014532500000000,  0.7937703800000000 ]
     mass: 85.467800
   - symbol: Rb # 62
     coordinates: [  0.1640714800000000,  0.4985467500000000,  0.2062296200000000 ]
     mass: 85.467800
   - symbol: Rb # 63
     coordinates: [  0.3359285200000000,  0.5014532500000000,  0.7062296200000000 ]
     mass: 85.467800
   - symbol: Rb # 64
     coordinates: [  0.4985467500000000,  0.2062296200000000,  0.1640714800000000 ]
     mass: 85.467800
   - symbol: Rb # 65
     coordinates: [  0.7062296200000000,  0.3359285200000000,  0.5014532500000000 ]
     mass: 85.467800
   - symbol: Rb # 66
     coordinates: [  0.2062296200000000,  0.1640714800000000,  0.4985467500000000 ]
     mass: 85.467800
   - symbol: Rb # 67
     coordinates: [  0.0014532500000000,  0.7937703800000000,  0.6640714800000000 ]
     mass: 85.467800
   - symbol: Rb # 68
     coordinates: [  0.7937703800000000,  0.6640714800000000,  0.0014532500000000 ]
     mass: 85.467800
   - symbol: Rb # 69
     coordinates: [  0.5014532500000000,  0.7062296200000000,  0.3359285200000000 ]
     mass: 85.467800
   - symbol: Rb # 70
     coordinates: [  0.9985467500000000,  0.2937703800000000,  0.8359285200000000 ]
     mass: 85.467800
   - symbol: Rb # 71
     coordinates: [  0.2937703800000000,  0.8359285200000000,  0.9985467500000000 ]
     mass: 85.467800
   - symbol: Rb # 72
     coordinates: [  0.8359285200000000,  0.9985467500000000,  0.2937703800000000 ]
     mass: 85.467800
   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