Materials id 23572 / KBiP2S7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23572-20180417.tar.lzma <./mp-23572-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23572/ <https://www.materialsproject.org/materials/mp-23572/>`_

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

.. image:: mp-23572-band.png

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

.. image:: mp-23572-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23572-tprops.png

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

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

::

   lattice:
   - [     9.5471208599999997,     0.0000000000000000,     0.0124350000000000 ] # a
   - [     0.0000000000000000,    12.3328346199999999,     0.0000000000000000 ] # b
   - [    -0.0546248800000000,     0.0000000000000000,     9.0171089700000007 ] # c
   points:
   - symbol: P  # 1
     coordinates: [  0.2248311600000000,  0.3951946000000000,  0.9775623100000000 ]
     mass: 30.973762
   - symbol: P  # 2
     coordinates: [  0.7751688400000000,  0.8951946000000000,  0.5224376900000000 ]
     mass: 30.973762
   - symbol: P  # 3
     coordinates: [  0.7751688400000000,  0.6048054000000000,  0.0224376900000000 ]
     mass: 30.973762
   - symbol: P  # 4
     coordinates: [  0.2248311600000000,  0.1048054000000000,  0.4775623100000000 ]
     mass: 30.973762
   - symbol: P  # 5
     coordinates: [  0.6823885000000000,  0.4634638100000000,  0.6995980700000000 ]
     mass: 30.973762
   - symbol: P  # 6
     coordinates: [  0.3176115000000000,  0.9634638100000000,  0.8004019300000000 ]
     mass: 30.973762
   - symbol: P  # 7
     coordinates: [  0.3176115000000000,  0.5365361900000000,  0.3004019300000000 ]
     mass: 30.973762
   - symbol: P  # 8
     coordinates: [  0.6823885000000000,  0.0365361900000000,  0.1995980700000000 ]
     mass: 30.973762
   - symbol: S  # 9
     coordinates: [  0.6521626200000000,  0.1943785400000000,  0.1491989200000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.3478373800000000,  0.6943785400000000,  0.3508010800000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.3478373800000000,  0.8056214600000000,  0.8508010800000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.6521626200000000,  0.3056214600000000,  0.6491989200000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.1240888100000000,  0.2900415200000000,  0.1125532800000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.8759111900000000,  0.7900415200000001,  0.3874467200000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.8759111900000000,  0.7099584799999999,  0.8874467200000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.1240888100000000,  0.2099584800000000,  0.6125532800000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.1629466300000000,  0.0282962700000000,  0.9268170999999999 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.8370533700000000,  0.5282962700000000,  0.5731829000000001 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.8370533700000000,  0.9717037300000000,  0.0731829000000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.1629466300000000,  0.4717037300000000,  0.4268171000000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.4117523100000000,  0.1728885200000000,  0.4240379800000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.5882476900000000,  0.6728885200000000,  0.0759620200000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.5882476900000000,  0.8271114800000000,  0.5759620200000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.4117523100000000,  0.3271114800000000,  0.9240379800000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.5072758300000000,  0.9434454000000000,  0.1827292900000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.4927241700000000,  0.4434454000000000,  0.3172707100000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.4927241700000000,  0.0565546000000000,  0.8172707100000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.5072758300000000,  0.5565546000000000,  0.6827292900000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.2498949200000000,  0.5507523900000000,  0.0766591000000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.7501050800000000,  0.0507523900000000,  0.4233409000000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.7501050800000000,  0.4492476100000000,  0.9233409000000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.2498949200000000,  0.9492476100000000,  0.5766591000000000 ]
     mass: 32.065000
   - symbol: S  # 33
     coordinates: [  0.1252180400000000,  0.0557515400000000,  0.2902580800000000 ]
     mass: 32.065000
   - symbol: S  # 34
     coordinates: [  0.8747819600000000,  0.5557515400000000,  0.2097419200000000 ]
     mass: 32.065000
   - symbol: S  # 35
     coordinates: [  0.8747819600000000,  0.9442484600000000,  0.7097419200000000 ]
     mass: 32.065000
   - symbol: S  # 36
     coordinates: [  0.1252180400000000,  0.4442484600000000,  0.7902580800000000 ]
     mass: 32.065000
   - symbol: K  # 37
     coordinates: [  0.8880622400000000,  0.3081638700000000,  0.3722533300000000 ]
     mass: 39.098300
   - symbol: K  # 38
     coordinates: [  0.1119377600000000,  0.8081638700000000,  0.1277466700000000 ]
     mass: 39.098300
   - symbol: K  # 39
     coordinates: [  0.1119377600000000,  0.6918361300000000,  0.6277466700000000 ]
     mass: 39.098300
   - symbol: K  # 40
     coordinates: [  0.8880622400000000,  0.1918361300000000,  0.8722533300000000 ]
     mass: 39.098300
   - symbol: Bi # 41
     coordinates: [  0.3487470200000000,  0.3616563400000000,  0.6121380500000000 ]
     mass: 208.980400
   - symbol: Bi # 42
     coordinates: [  0.6512529800000000,  0.8616563400000000,  0.8878619500000000 ]
     mass: 208.980400
   - symbol: Bi # 43
     coordinates: [  0.6512529800000000,  0.6383436600000000,  0.3878619500000000 ]
     mass: 208.980400
   - symbol: Bi # 44
     coordinates: [  0.3487470200000000,  0.1383436600000000,  0.1121380500000000 ]
     mass: 208.980400
   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

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