Materials id 717 / B2O3 / Cmc2_1 (36)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Cmc2_1 (36) / C 2c -2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-717-20180417.tar.lzma <./mp-717-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-717/ `_
Phonon band structure
----------------------
.. image:: mp-717-band.png
Phonon DOS
-----------
.. image:: mp-717-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-717-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.8409140400000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 4.6296169599999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.1382940399999999 ] # c
points:
- symbol: B # 1
coordinates: [ 0.1652712900000000, 0.1588733000000000, 0.5676146000000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.8347287100000000, 0.8411267000000000, 0.0676146000000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.1652712900000000, 0.8411267000000000, 0.0676146000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.8347287100000000, 0.1588733000000000, 0.5676146000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.6652712900000000, 0.6588733000000000, 0.5676146000000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.3347287100000000, 0.3411267000000000, 0.0676146000000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.6652712900000000, 0.3411267000000000, 0.0676146000000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.3347287100000000, 0.6588733000000000, 0.5676146000000000 ]
mass: 10.811000
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.7436512199999999, 0.5007983200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.2563487800000000, 0.0007983200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7900653300000000, 0.8700815700000000, 0.4182862400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2099346700000000, 0.1299184300000000, 0.9182862400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7900653300000000, 0.1299184300000000, 0.9182862400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2099346700000000, 0.8700815700000000, 0.4182862400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0000000000000000, 0.2436512200000000, 0.5007983200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0000000000000000, 0.7563487800000001, 0.0007983200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2900653300000000, 0.3700815700000000, 0.4182862400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7099346700000000, 0.6299184300000000, 0.9182862400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2900653300000000, 0.6299184300000000, 0.9182862400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7099346700000000, 0.3700815700000000, 0.4182862400000000 ]
mass: 15.999400
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
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