Materials id 11625 / KCa(PO3)3 / P-6c2 (188)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P-6c2 (188) / P -6c 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-11625-20180417.tar.lzma <./mp-11625-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11625/ `_
Phonon band structure
----------------------
.. image:: mp-11625-band.png
Phonon DOS
-----------
.. image:: mp-11625-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-11625-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.8284207700000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.4142103800000001, 5.9135858600000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.4280808000000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0541213000000000, 0.3891039100000000, 0.3732569800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6108960900000000, 0.9458787000000000, 0.6267430200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6108960900000000, 0.6650173800000000, 0.3732569800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3349826200000000, 0.9458787000000000, 0.3732569800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6108960900000000, 0.6650173800000000, 0.1267430200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3349826200000000, 0.9458787000000000, 0.1267430200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0541213000000000, 0.3891039100000000, 0.1267430200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3349826200000000, 0.3891039100000000, 0.8732569800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0541213000000000, 0.6650173800000000, 0.8732569800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0541213000000000, 0.6650173800000000, 0.6267430200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8059226400000000, 0.7722442700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9663216300000000, 0.1940773600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2277557300000000, 0.0336783700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2277557300000000, 0.1940773600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9663216300000000, 0.7722442700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8059226400000000, 0.0336783700000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6108960900000000, 0.9458787000000000, 0.8732569800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3349826200000000, 0.3891039100000000, 0.6267430200000000 ]
mass: 15.999400
- symbol: P # 19
coordinates: [ 0.7294744399999999, 0.7695780800000001, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.2304219200000000, 0.9598963600000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 21
coordinates: [ 0.0401036400000000, 0.2705255600000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 22
coordinates: [ 0.0401036400000000, 0.7695780800000001, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 23
coordinates: [ 0.2304219200000000, 0.2705255600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 24
coordinates: [ 0.7294744399999999, 0.9598963600000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: K # 25
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5000000000000000 ]
mass: 39.098300
- symbol: K # 26
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: Ca # 27
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 28
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ]
mass: 40.078000
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
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license