Materials id 21741 / K2In2As3 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-21741-20180417.tar.lzma <./mp-21741-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-21741/ <https://www.materialsproject.org/materials/mp-21741/>`_

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

.. image:: mp-21741-band.png

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

.. image:: mp-21741-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-21741-tprops.png

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

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

::

   lattice:
   - [    14.4070178299999991,     0.0000000000000000,    -0.0114230000000000 ] # a
   - [     0.0000000000000000,     7.1113310299999997,     0.0000000000000000 ] # b
   - [    -0.0368123900000000,     0.0000000000000000,    15.8414264700000000 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.1429481800000000,  0.0403232600000000,  0.9921661400000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.8570518200000000,  0.5403232600000000,  0.5078338600000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.8570518200000000,  0.9596767400000000,  0.0078338600000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.1429481800000000,  0.4596767400000000,  0.4921661400000000 ]
     mass: 39.098300
   - symbol: K  # 5
     coordinates: [  0.6562976000000000,  0.4341913300000000,  0.0232323800000000 ]
     mass: 39.098300
   - symbol: K  # 6
     coordinates: [  0.3437024000000000,  0.9341913300000000,  0.4767676200000000 ]
     mass: 39.098300
   - symbol: K  # 7
     coordinates: [  0.3437024000000000,  0.5658086700000000,  0.9767676199999999 ]
     mass: 39.098300
   - symbol: K  # 8
     coordinates: [  0.6562976000000000,  0.0658086700000000,  0.5232323800000001 ]
     mass: 39.098300
   - symbol: K  # 9
     coordinates: [  0.9168836600000000,  0.4536121000000000,  0.1080229900000000 ]
     mass: 39.098300
   - symbol: K  # 10
     coordinates: [  0.0831163400000000,  0.9536121000000000,  0.3919770100000000 ]
     mass: 39.098300
   - symbol: K  # 11
     coordinates: [  0.0831163400000000,  0.5463879000000000,  0.8919770100000000 ]
     mass: 39.098300
   - symbol: K  # 12
     coordinates: [  0.9168836600000000,  0.0463879000000000,  0.6080229900000000 ]
     mass: 39.098300
   - symbol: K  # 13
     coordinates: [  0.4368885200000000,  0.0811521800000000,  0.9090285600000000 ]
     mass: 39.098300
   - symbol: K  # 14
     coordinates: [  0.5631114800000000,  0.5811521800000000,  0.5909714400000000 ]
     mass: 39.098300
   - symbol: K  # 15
     coordinates: [  0.5631114800000000,  0.9188478200000000,  0.0909714400000000 ]
     mass: 39.098300
   - symbol: K  # 16
     coordinates: [  0.4368885200000000,  0.4188478200000000,  0.4090285600000000 ]
     mass: 39.098300
   - symbol: As # 17
     coordinates: [  0.2486589500000000,  0.2042948000000000,  0.8213631900000000 ]
     mass: 74.921600
   - symbol: As # 18
     coordinates: [  0.2486589500000000,  0.2957052000000000,  0.3213631900000000 ]
     mass: 74.921600
   - symbol: As # 19
     coordinates: [  0.7513410500000000,  0.7957052000000000,  0.1786368100000000 ]
     mass: 74.921600
   - symbol: As # 20
     coordinates: [  0.5213013500000000,  0.9585384000000000,  0.3431533500000000 ]
     mass: 74.921600
   - symbol: As # 21
     coordinates: [  0.4786986500000000,  0.4585384000000000,  0.1568466500000000 ]
     mass: 74.921600
   - symbol: As # 22
     coordinates: [  0.4786986500000000,  0.0414616000000000,  0.6568466500000000 ]
     mass: 74.921600
   - symbol: As # 23
     coordinates: [  0.5213013500000000,  0.5414616000000000,  0.8431533500000000 ]
     mass: 74.921600
   - symbol: As # 24
     coordinates: [  0.7471683000000000,  0.3557456500000000,  0.6728105599999999 ]
     mass: 74.921600
   - symbol: As # 25
     coordinates: [  0.2528317000000000,  0.8557456500000000,  0.8271894400000001 ]
     mass: 74.921600
   - symbol: As # 26
     coordinates: [  0.2528317000000000,  0.6442543500000000,  0.3271894400000000 ]
     mass: 74.921600
   - symbol: As # 27
     coordinates: [  0.7471683000000000,  0.1442543500000000,  0.1728105600000000 ]
     mass: 74.921600
   - symbol: As # 28
     coordinates: [  0.6656668900000000,  0.4274798800000000,  0.3918052900000000 ]
     mass: 74.921600
   - symbol: As # 29
     coordinates: [  0.7513410500000000,  0.7042948000000000,  0.6786368100000000 ]
     mass: 74.921600
   - symbol: As # 30
     coordinates: [  0.3343331100000000,  0.9274798800000000,  0.1081947100000000 ]
     mass: 74.921600
   - symbol: As # 31
     coordinates: [  0.3343331100000000,  0.5725201200000000,  0.6081947100000000 ]
     mass: 74.921600
   - symbol: As # 32
     coordinates: [  0.6656668900000000,  0.0725201200000000,  0.8918052900000000 ]
     mass: 74.921600
   - symbol: As # 33
     coordinates: [  0.9716080499999999,  0.0418184600000000,  0.8295866300000000 ]
     mass: 74.921600
   - symbol: As # 34
     coordinates: [  0.0283919500000000,  0.5418184600000000,  0.6704133700000000 ]
     mass: 74.921600
   - symbol: As # 35
     coordinates: [  0.0283919500000000,  0.9581815400000000,  0.1704133700000000 ]
     mass: 74.921600
   - symbol: As # 36
     coordinates: [  0.9716080499999999,  0.4581815400000000,  0.3295866300000000 ]
     mass: 74.921600
   - symbol: As # 37
     coordinates: [  0.8365615700000000,  0.5613229199999999,  0.9098597600000000 ]
     mass: 74.921600
   - symbol: As # 38
     coordinates: [  0.1634384300000000,  0.0613229200000000,  0.5901402400000000 ]
     mass: 74.921600
   - symbol: As # 39
     coordinates: [  0.1634384300000000,  0.4386770800000000,  0.0901402400000000 ]
     mass: 74.921600
   - symbol: As # 40
     coordinates: [  0.8365615700000000,  0.9386770800000001,  0.4098597600000000 ]
     mass: 74.921600
   - symbol: In # 41
     coordinates: [  0.5896555999999999,  0.2522502400000000,  0.2572805800000000 ]
     mass: 114.818000
   - symbol: In # 42
     coordinates: [  0.4103444000000000,  0.7522502400000000,  0.2427194200000000 ]
     mass: 114.818000
   - symbol: In # 43
     coordinates: [  0.4103444000000000,  0.7477497600000000,  0.7427194200000000 ]
     mass: 114.818000
   - symbol: In # 44
     coordinates: [  0.8164233800000000,  0.2537464000000000,  0.3242738200000000 ]
     mass: 114.818000
   - symbol: In # 45
     coordinates: [  0.1835766200000000,  0.7537464000000000,  0.1757261800000000 ]
     mass: 114.818000
   - symbol: In # 46
     coordinates: [  0.1835766200000000,  0.7462536000000000,  0.6757261800000000 ]
     mass: 114.818000
   - symbol: In # 47
     coordinates: [  0.8164233800000000,  0.2462536000000000,  0.8242738200000000 ]
     mass: 114.818000
   - symbol: In # 48
     coordinates: [  0.0920448300000000,  0.2844056300000000,  0.2296635300000000 ]
     mass: 114.818000
   - symbol: In # 49
     coordinates: [  0.9079551700000000,  0.7844056300000000,  0.2703364700000000 ]
     mass: 114.818000
   - symbol: In # 50
     coordinates: [  0.9079551700000000,  0.7155943700000000,  0.7703364700000001 ]
     mass: 114.818000
   - symbol: In # 51
     coordinates: [  0.0920448300000000,  0.2155943700000000,  0.7296635299999999 ]
     mass: 114.818000
   - symbol: In # 52
     coordinates: [  0.6819755600000000,  0.7715177400000000,  0.3337375300000000 ]
     mass: 114.818000
   - symbol: In # 53
     coordinates: [  0.3180244400000000,  0.2715177400000000,  0.1662624700000000 ]
     mass: 114.818000
   - symbol: In # 54
     coordinates: [  0.3180244400000000,  0.2284822600000000,  0.6662624700000001 ]
     mass: 114.818000
   - symbol: In # 55
     coordinates: [  0.6819755600000000,  0.7284822600000000,  0.8337375299999999 ]
     mass: 114.818000
   - symbol: In # 56
     coordinates: [  0.5896555999999999,  0.2477497600000000,  0.7572805800000000 ]
     mass: 114.818000
   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

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