Materials id 8230 / Zn(PO3)2 / 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-8230-20180417.tar.lzma <./mp-8230-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8230/ `_
Phonon band structure
----------------------
.. image:: mp-8230-band.png
Phonon DOS
-----------
.. image:: mp-8230-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-8230-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.7753431299999995, 0.0000000000000000, 0.0440760300000000 ] # a
- [ 0.0000000000000000, 8.8843125100000009, 0.0000000000000000 ] # b
- [ -1.5951122499999999, 0.0000000000000000, 4.7291753700000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6503097799999999, 0.2439264600000000, 0.1927537600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3496902200000000, 0.2439264600000000, 0.3072462400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3496902200000000, 0.7560735400000000, 0.8072462400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6503097799999999, 0.7560735400000000, 0.6927537600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8764635200000001, 0.0733329300000000, 0.3427351700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1235364800000000, 0.0733329300000000, 0.1572648300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3515661300000000, 0.9943115100000000, 0.5405396700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6484338700000000, 0.9943115100000000, 0.9594603300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6484338700000000, 0.0056884900000000, 0.4594603300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3515661300000000, 0.0056884900000000, 0.0405396700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8764635200000001, 0.9266670700000000, 0.8427351700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1235364800000000, 0.9266670700000000, 0.6572648300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1503097800000000, 0.7439264600000000, 0.1927537600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8496902200000001, 0.7439264600000000, 0.3072462400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8496902200000001, 0.2560735400000000, 0.8072462400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1503097800000000, 0.2560735400000000, 0.6927537600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3764635200000000, 0.5733329300000000, 0.3427351700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6235364799999999, 0.5733329300000000, 0.1572648300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8515661300000000, 0.4943115100000000, 0.5405396700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1484338700000000, 0.4943115100000000, 0.9594603300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1484338700000000, 0.5056884900000000, 0.4594603300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8515661300000000, 0.5056884900000000, 0.0405396700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3764635200000000, 0.4266670700000000, 0.8427351700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6235364799999999, 0.4266670700000000, 0.6572648300000000 ]
mass: 15.999400
- symbol: P # 25
coordinates: [ 0.7141360800000000, 0.0902523600000000, 0.2427301500000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.2858639200000000, 0.0902523600000000, 0.2572698500000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.2858639200000000, 0.9097476400000000, 0.7572698500000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.7141360800000000, 0.9097476400000000, 0.7427301500000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.2141360800000000, 0.5902523600000000, 0.2427301500000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.7858639200000000, 0.5902523600000000, 0.2572698500000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.7858639200000000, 0.4097476400000000, 0.7572698500000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.2141360800000000, 0.4097476400000000, 0.7427301500000000 ]
mass: 30.973762
- symbol: Zn # 33
coordinates: [ 0.5000000000000000, 0.3828406100000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 34
coordinates: [ 0.5000000000000000, 0.6171593900000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 35
coordinates: [ 0.0000000000000000, 0.8828406100000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 36
coordinates: [ 0.0000000000000000, 0.1171593900000000, 0.7500000000000000 ]
mass: 65.409000
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
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