Materials id 7035 / CaMgAsO4F / C2/c (15)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-7035-20180417.tar.lzma <./mp-7035-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-7035/ `_
Phonon band structure
----------------------
.. image:: mp-7035-band.png
Phonon DOS
-----------
.. image:: mp-7035-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-7035-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.6921134499999999, 0.0000000000000000, 0.0057176800000000 ] # a
- [ 0.0000000000000000, 8.9411797199999992, 0.0000000000000000 ] # b
- [ -2.8261875100000000, 0.0000000000000000, 6.4791075999999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8214746500000000, 0.5609400300000000, 0.0753779000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6785253500000000, 0.0609400300000000, 0.4246221000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3852190200000000, 0.7150463700000000, 0.8795535000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6147809800000000, 0.7150463700000000, 0.6204465000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1147809800000000, 0.7849536300000000, 0.1204465000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8852190200000000, 0.7849536300000000, 0.3795535000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6785253500000000, 0.9390599700000000, 0.9246221000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8214746500000000, 0.4390599700000000, 0.5753779000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3214746500000000, 0.0609400300000000, 0.0753779000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1785253500000000, 0.5609400300000000, 0.4246221000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8852190200000000, 0.2150463700000000, 0.8795535000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1147809800000000, 0.2150463700000000, 0.6204465000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6147809800000000, 0.2849536300000000, 0.1204465000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3852190200000000, 0.2849536300000000, 0.3795535000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1785253500000000, 0.4390599700000000, 0.9246221000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3214746500000000, 0.9390599700000000, 0.5753779000000000 ]
mass: 15.999400
- symbol: F # 17
coordinates: [ 0.5000000000000000, 0.5839771499999999, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.0000000000000000, 0.9160228500000001, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.0000000000000000, 0.0839771500000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.5000000000000000, 0.4160228500000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: Mg # 21
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 22
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 23
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 24
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Ca # 25
coordinates: [ 0.5000000000000000, 0.8327493800000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 26
coordinates: [ 0.0000000000000000, 0.6672506200000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 27
coordinates: [ 0.0000000000000000, 0.3327493800000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 28
coordinates: [ 0.5000000000000000, 0.1672506200000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: As # 29
coordinates: [ 0.0000000000000000, 0.6785366600000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 30
coordinates: [ 0.5000000000000000, 0.8214633400000000, 0.7500000000000000 ]
mass: 74.921600
- symbol: As # 31
coordinates: [ 0.5000000000000000, 0.1785366600000000, 0.2500000000000000 ]
mass: 74.921600
- symbol: As # 32
coordinates: [ 0.0000000000000000, 0.3214633400000000, 0.7500000000000000 ]
mass: 74.921600
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
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