Materials id 24560 / LiB2H3O5 / Pnna (52)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnna (52) / -P 2a 2bc
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-24560-20180417.tar.lzma <./mp-24560-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-24560/ `_
Phonon band structure
----------------------
.. image:: mp-24560-band.png
Phonon DOS
-----------
.. image:: mp-24560-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-24560-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.7024389699999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.3244263400000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.6962663700000000 ] # c
points:
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- symbol: H # 4
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- symbol: H # 5
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- symbol: H # 8
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- symbol: H # 9
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- symbol: H # 10
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- symbol: H # 11
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- symbol: H # 12
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- symbol: H # 13
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mass: 1.007940
- symbol: H # 14
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- symbol: H # 15
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- symbol: H # 16
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mass: 1.007940
- symbol: H # 17
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- symbol: H # 18
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- symbol: H # 19
coordinates: [ 0.8775765600000000, 0.4969357400000000, 0.3676153400000000 ]
mass: 1.007940
- symbol: H # 20
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- symbol: H # 21
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- symbol: H # 22
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- symbol: H # 23
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mass: 1.007940
- symbol: H # 24
coordinates: [ 0.3775765600000000, 0.0030642600000000, 0.8676153400000000 ]
mass: 1.007940
- symbol: Li # 25
coordinates: [ 0.9474342200000000, 0.5250608100000000, 0.8327698700000000 ]
mass: 6.941000
- symbol: Li # 26
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mass: 6.941000
- symbol: Li # 27
coordinates: [ 0.5525657800000000, 0.4749391900000000, 0.8327698700000000 ]
mass: 6.941000
- symbol: Li # 28
coordinates: [ 0.9474342200000000, 0.9749391900000000, 0.6672301300000000 ]
mass: 6.941000
- symbol: Li # 29
coordinates: [ 0.0525657800000000, 0.4749391900000000, 0.1672301300000000 ]
mass: 6.941000
- symbol: Li # 30
coordinates: [ 0.4474342200000000, 0.9749391900000000, 0.3327698700000000 ]
mass: 6.941000
- symbol: Li # 31
coordinates: [ 0.4474342200000000, 0.5250608100000000, 0.1672301300000000 ]
mass: 6.941000
- symbol: Li # 32
coordinates: [ 0.0525657800000000, 0.0250608100000000, 0.3327698700000000 ]
mass: 6.941000
- symbol: B # 33
coordinates: [ 0.7662638000000001, 0.2500000000000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: B # 34
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mass: 10.811000
- symbol: B # 35
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mass: 10.811000
- symbol: B # 36
coordinates: [ 0.2662638000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 37
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mass: 10.811000
- symbol: B # 38
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mass: 10.811000
- symbol: B # 39
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mass: 10.811000
- symbol: B # 40
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- symbol: B # 41
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- symbol: B # 42
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- symbol: B # 43
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- symbol: B # 48
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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
- 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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
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