Materials id 8773 / K3CO3F / R-3c (167)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3c (167) / -R 3 2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-8773-20180417.tar.lzma <./mp-8773-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8773/ `_
Phonon band structure
----------------------
.. image:: mp-8773-band.png
Phonon DOS
-----------
.. image:: mp-8773-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-8773-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.5020435499999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.7510217699999999, 6.4969602899999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 16.2148716700000008 ] # c
points:
- symbol: C # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 12.010700
- symbol: C # 5
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 12.010700
- symbol: O # 7
coordinates: [ 0.3333333300000000, 0.8405304400000000, 0.9166666700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5071971100000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1594695600000000, 0.4928028900000000, 0.9166666700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3333333300000000, 0.4928028900000000, 0.4166666700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5071971100000000, 0.8405304400000000, 0.4166666700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1594695600000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0000000000000000, 0.1738637800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1738637800000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8261362200000000, 0.8261362200000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0000000000000000, 0.8261362200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1738637800000000, 0.1738637800000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8261362200000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6666666700000000, 0.5071971100000000, 0.5833333300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8405304400000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4928028900000000, 0.1594695600000000, 0.5833333300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6666666700000000, 0.1594695600000000, 0.0833333300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8405304400000000, 0.5071971100000000, 0.0833333300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4928028900000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 15.999400
- symbol: F # 25
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 18.998403
- symbol: K # 31
coordinates: [ 0.0000000000000000, 0.5734577300000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.5734577300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.4265422700000000, 0.4265422700000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.6666666700000000, 0.7598756100000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.0932089400000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.2401243900000000, 0.9067910600000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.6666666700000000, 0.9067910600000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.2401243900000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.0932089400000000, 0.7598756100000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.3333333300000000, 0.0932089400000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.7598756100000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.9067910600000000, 0.2401243900000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.3333333300000000, 0.2401243900000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.9067910600000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.7598756100000000, 0.0932089400000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.0000000000000000, 0.4265422700000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.4265422700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.5734577300000000, 0.5734577300000000, 0.7500000000000000 ]
mass: 39.098300
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
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