Materials id 22323 / In2O3 / 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-22323-20180417.tar.lzma <./mp-22323-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-22323/ `_
Phonon band structure
----------------------
.. image:: mp-22323-band.png
Phonon DOS
-----------
.. image:: mp-22323-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-22323-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.5174349500000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.7587174800000001, 4.7782388400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.5494518399999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7042014500000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.7042014500000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2957985500000000, 0.2957985500000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9624652200000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3708681100000000, 0.0375347800000000, 0.0833333300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6666666700000000, 0.6291318900000000, 0.0833333300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3708681100000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6666666700000000, 0.0375347800000000, 0.5833333300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9624652200000000, 0.6291318900000000, 0.5833333300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6291318900000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0375347800000000, 0.3708681100000000, 0.4166666700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3333333300000000, 0.9624652200000000, 0.4166666700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0375347800000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3333333300000000, 0.3708681100000000, 0.9166666700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6291318900000000, 0.9624652200000000, 0.9166666700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2957985500000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7042014500000000, 0.7042014500000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0000000000000000, 0.2957985500000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: In # 19
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0240501500000000 ]
mass: 114.818000
- symbol: In # 20
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1426165100000000 ]
mass: 114.818000
- symbol: In # 21
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3092831800000000 ]
mass: 114.818000
- symbol: In # 22
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1907168200000000 ]
mass: 114.818000
- symbol: In # 23
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3573834900000000 ]
mass: 114.818000
- symbol: In # 24
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4759498500000000 ]
mass: 114.818000
- symbol: In # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6426165100000000 ]
mass: 114.818000
- symbol: In # 26
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5240501500000000 ]
mass: 114.818000
- symbol: In # 27
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6907168200000000 ]
mass: 114.818000
- symbol: In # 28
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8092831800000000 ]
mass: 114.818000
- symbol: In # 29
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9759498500000000 ]
mass: 114.818000
- symbol: In # 30
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8573834900000000 ]
mass: 114.818000
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
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