Materials id 18194 / TbLi(PO3)4 / 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-18194-20180417.tar.lzma <./mp-18194-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18194/ `_
Phonon band structure
----------------------
.. image:: mp-18194-band.png
Phonon DOS
-----------
.. image:: mp-18194-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-18194-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 16.2678319299999998, 0.0000000000000000, 0.0028889600000000 ] # a
- [ 0.0000000000000000, 7.0148337900000000, 0.0000000000000000 ] # b
- [ -5.6575783599999996, 0.0000000000000000, 7.7461136000000002 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.5000000000000000, 0.2070524900000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.7929475100000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.0000000000000000, 0.7070524900000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.2929475100000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: O # 5
coordinates: [ 0.6124029200000000, 0.2172047400000000, 0.6824536600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5641673600000000, 0.9985629900000000, 0.9259948800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4358326400000000, 0.9985629900000000, 0.5740051200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4358326400000000, 0.0014370100000000, 0.0740051200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5641673600000000, 0.0014370100000000, 0.4259948800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2551495000000000, 0.9237000900000000, 0.3522032100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2448505000000000, 0.4237000900000000, 0.1477967900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7448505000000000, 0.0762999100000000, 0.6477967900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7551495000000000, 0.5762999100000000, 0.8522032100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1557731200000000, 0.6264304500000000, 0.2344248200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4301622400000000, 0.4185576900000000, 0.2750552900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8875970800000000, 0.7172047400000000, 0.8175463400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3875970800000000, 0.7827952600000000, 0.3175463400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1124029200000000, 0.2827952600000000, 0.1824536600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5698377600000000, 0.5814423100000000, 0.7249447100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4301622400000000, 0.5814423100000000, 0.7750552900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5698377600000000, 0.4185576900000000, 0.2249447100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8442268800000000, 0.3735695500000000, 0.7655751800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6273593700000000, 0.6147665500000000, 0.5248189300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8726406300000000, 0.1147665500000000, 0.9751810700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3726406300000000, 0.3852334500000000, 0.4751810700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1273593700000000, 0.8852334500000000, 0.0248189300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6557731200000000, 0.8735695500000000, 0.7344248200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3442268800000000, 0.1264304500000000, 0.2655751800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1124029200000000, 0.7172047400000000, 0.6824536600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0641673600000000, 0.4985629900000000, 0.9259948800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9358326400000000, 0.4985629900000000, 0.5740051200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9358326400000000, 0.5014370100000000, 0.0740051200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0641673600000000, 0.5014370100000000, 0.4259948800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7551495000000000, 0.4237000900000000, 0.3522032100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7448505000000000, 0.9237000900000000, 0.1477967900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2448505000000000, 0.5762999100000000, 0.6477967900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2551495000000000, 0.0762999100000000, 0.8522032100000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6557731200000000, 0.1264304500000000, 0.2344248200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9301622400000000, 0.9185576900000000, 0.2750552900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3875970800000000, 0.2172047400000000, 0.8175463400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8875970800000000, 0.2827952600000000, 0.3175463400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6124029200000000, 0.7827952600000000, 0.1824536600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0698377600000000, 0.0814423100000000, 0.7249447100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.9301622400000000, 0.0814423100000000, 0.7750552900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0698377600000000, 0.9185576900000000, 0.2249447100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3442268800000000, 0.8735695500000000, 0.7655751800000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1273593700000000, 0.1147665500000000, 0.5248189300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3726406300000000, 0.6147665500000000, 0.9751810700000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8726406300000000, 0.8852334500000000, 0.4751810700000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6273593700000000, 0.3852334500000000, 0.0248189300000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1557731200000000, 0.3735695500000000, 0.7344248200000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.8442268800000000, 0.6264304500000000, 0.2655751800000000 ]
mass: 15.999400
- symbol: P # 53
coordinates: [ 0.1366870300000000, 0.4487251800000000, 0.1147550100000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.1456285600000000, 0.8520250400000000, 0.1947331200000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.3543714400000000, 0.3520250400000000, 0.3052668800000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.8543714400000000, 0.1479749600000000, 0.8052668800000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.6456285600000000, 0.6479749600000000, 0.6947331200000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.8633129700000000, 0.5512748200000001, 0.8852449900000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.3633129700000000, 0.9487251799999999, 0.3852449900000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.6366870300000000, 0.0512748200000000, 0.6147550100000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.6366870300000000, 0.9487251799999999, 0.1147550100000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.6456285600000000, 0.3520250400000000, 0.1947331200000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.8543714400000000, 0.8520250400000000, 0.3052668800000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.3543714400000000, 0.6479749600000000, 0.8052668800000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.1456285600000000, 0.1479749600000000, 0.6947331200000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.3633129700000000, 0.0512748200000000, 0.8852449900000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.8633129700000000, 0.4487251800000000, 0.3852449900000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.1366870300000000, 0.5512748200000001, 0.6147550100000000 ]
mass: 30.973762
- symbol: Tb # 69
coordinates: [ 0.5000000000000000, 0.7048080600000000, 0.2500000000000000 ]
mass: 158.925350
- symbol: Tb # 70
coordinates: [ 0.5000000000000000, 0.2951919400000000, 0.7500000000000000 ]
mass: 158.925350
- symbol: Tb # 71
coordinates: [ 0.0000000000000000, 0.2048080600000000, 0.2500000000000000 ]
mass: 158.925350
- symbol: Tb # 72
coordinates: [ 0.0000000000000000, 0.7951919400000000, 0.7500000000000000 ]
mass: 158.925350
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
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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