Materials id 14485 / LaTa7O19 / P-6c2 (188)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P-6c2 (188) / P -6c 2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-14485-20180417.tar.lzma <./mp-14485-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14485/ `_
Phonon band structure
----------------------
.. image:: mp-14485-band.png
Phonon DOS
-----------
.. image:: mp-14485-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-14485-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.2266500899999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.1133250499999998, 5.3924371600000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 20.0431703399999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0976687300000000, 0.7101364600000000, 0.5573091900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6124677200000000, 0.7101364600000000, 0.4426908100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2898635400000000, 0.3875322800000000, 0.5573091900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6124677200000000, 0.9023312700000000, 0.5573091900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2898635400000000, 0.3875322800000000, 0.9426908100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6124677200000000, 0.9023312700000000, 0.9426908100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0976687300000000, 0.7101364600000000, 0.9426908100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0976687300000000, 0.3875322800000000, 0.0573091900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2898635400000000, 0.9023312700000000, 0.0573091900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2898635400000000, 0.9023312700000000, 0.4426908100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0976687300000000, 0.3875322800000000, 0.4426908100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6124677200000000, 0.7101364600000000, 0.0573091900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2458391500000000, 0.2874022900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7125977100000001, 0.9584368599999999, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0415631400000000, 0.7541608500000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2458391500000000, 0.9584368599999999, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6668222400000000, 0.0854147300000000, 0.1535261600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4185924900000000, 0.3331777600000000, 0.3464738400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9145852700000000, 0.5814075100000000, 0.3464738400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9145852700000000, 0.5814075100000000, 0.1535261600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4185924900000000, 0.3331777600000000, 0.1535261600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4185924900000000, 0.0854147300000000, 0.8464738400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6668222400000000, 0.5814075100000000, 0.8464738400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9145852700000000, 0.3331777600000000, 0.8464738400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6668222400000000, 0.5814075100000000, 0.6535261600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9145852700000000, 0.3331777600000000, 0.6535261600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6668222400000000, 0.0854147300000000, 0.3464738400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4185924900000000, 0.0854147300000000, 0.6535261600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1689396600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3310603400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8310603400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6689396600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1313143300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3686856700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8686856700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6313143300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7125977100000001, 0.7541608500000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.0415631400000000, 0.2874022900000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: La # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 138.905470
- symbol: La # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 138.905470
- symbol: Ta # 41
coordinates: [ 0.3054953200000000, 0.3341534700000000, 0.6561418800000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.6658465300000000, 0.9713418500000000, 0.6561418800000000 ]
mass: 180.947880
- symbol: Ta # 43
coordinates: [ 0.3054953200000000, 0.3341534700000000, 0.8438581200000000 ]
mass: 180.947880
- symbol: Ta # 44
coordinates: [ 0.6658465300000000, 0.9713418500000000, 0.8438581200000000 ]
mass: 180.947880
- symbol: Ta # 45
coordinates: [ 0.0286581500000000, 0.6945046800000000, 0.8438581200000000 ]
mass: 180.947880
- symbol: Ta # 46
coordinates: [ 0.0286581500000000, 0.3341534700000000, 0.1561418800000000 ]
mass: 180.947880
- symbol: Ta # 47
coordinates: [ 0.3054953200000000, 0.9713418500000000, 0.1561418800000000 ]
mass: 180.947880
- symbol: Ta # 48
coordinates: [ 0.3054953200000000, 0.9713418500000000, 0.3438581200000000 ]
mass: 180.947880
- symbol: Ta # 49
coordinates: [ 0.0286581500000000, 0.3341534700000000, 0.3438581200000000 ]
mass: 180.947880
- symbol: Ta # 50
coordinates: [ 0.6658465300000000, 0.6945046800000000, 0.1561418800000000 ]
mass: 180.947880
- symbol: Ta # 51
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 52
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 53
coordinates: [ 0.6658465300000000, 0.6945046800000000, 0.3438581200000000 ]
mass: 180.947880
- symbol: Ta # 54
coordinates: [ 0.0286581500000000, 0.6945046800000000, 0.6561418800000000 ]
mass: 180.947880
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
- 49
- 50
- 51
- 52
- 53
- 54
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