Materials id 23662 / LiB(HO)4 / Pbca (61)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-23662-20180417.tar.lzma <./mp-23662-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23662/ <https://www.materialsproject.org/materials/mp-23662/>`_

Phonon band structure
----------------------

.. image:: mp-23662-band.png

Phonon DOS
-----------

.. image:: mp-23662-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-23662-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     7.6026268100000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.3739428199999999,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.1598414100000003 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.9334194400000000,  0.7118676900000001,  0.4288148300000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.4334194400000000,  0.7881323099999999,  0.5711851700000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.0665805600000000,  0.2118676900000000,  0.0711851700000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.5665805600000000,  0.2881323100000000,  0.9288148300000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.0665805600000000,  0.2881323100000000,  0.5711851700000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.5665805600000000,  0.2118676900000000,  0.4288148300000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.9334194400000000,  0.7881323099999999,  0.9288148300000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.4334194400000000,  0.7118676900000001,  0.0711851700000000 ]
     mass: 1.007940
   - symbol: H  # 9
     coordinates: [  0.9772762600000000,  0.6167112400000000,  0.2471214700000000 ]
     mass: 1.007940
   - symbol: H  # 10
     coordinates: [  0.4772762600000000,  0.8832887600000000,  0.7528785300000000 ]
     mass: 1.007940
   - symbol: H  # 11
     coordinates: [  0.0227237400000000,  0.1167112400000000,  0.2528785300000000 ]
     mass: 1.007940
   - symbol: H  # 12
     coordinates: [  0.5227237400000000,  0.3832887600000000,  0.7471214700000000 ]
     mass: 1.007940
   - symbol: H  # 13
     coordinates: [  0.0227237400000000,  0.3832887600000000,  0.7528785300000000 ]
     mass: 1.007940
   - symbol: H  # 14
     coordinates: [  0.5227237400000000,  0.1167112400000000,  0.2471214700000000 ]
     mass: 1.007940
   - symbol: H  # 15
     coordinates: [  0.9772762600000000,  0.8832887600000000,  0.7471214700000000 ]
     mass: 1.007940
   - symbol: H  # 16
     coordinates: [  0.4772762600000000,  0.6167112400000000,  0.2528785300000000 ]
     mass: 1.007940
   - symbol: H  # 17
     coordinates: [  0.1052359800000000,  0.9790380100000000,  0.4110610300000000 ]
     mass: 1.007940
   - symbol: H  # 18
     coordinates: [  0.6052359800000000,  0.5209619900000000,  0.5889389700000000 ]
     mass: 1.007940
   - symbol: H  # 19
     coordinates: [  0.8947640200000000,  0.4790380100000000,  0.0889389700000000 ]
     mass: 1.007940
   - symbol: H  # 20
     coordinates: [  0.3947640200000000,  0.0209619900000000,  0.9110610300000000 ]
     mass: 1.007940
   - symbol: H  # 21
     coordinates: [  0.8947640200000000,  0.0209619900000000,  0.5889389700000000 ]
     mass: 1.007940
   - symbol: H  # 22
     coordinates: [  0.3947640200000000,  0.4790380100000000,  0.4110610300000000 ]
     mass: 1.007940
   - symbol: H  # 23
     coordinates: [  0.1052359800000000,  0.5209619900000000,  0.9110610300000000 ]
     mass: 1.007940
   - symbol: H  # 24
     coordinates: [  0.6052359800000000,  0.9790380100000000,  0.0889389700000000 ]
     mass: 1.007940
   - symbol: H  # 25
     coordinates: [  0.6513658000000000,  0.8935532000000000,  0.4756698400000000 ]
     mass: 1.007940
   - symbol: H  # 26
     coordinates: [  0.1513658000000000,  0.6064468000000000,  0.5243301600000000 ]
     mass: 1.007940
   - symbol: H  # 27
     coordinates: [  0.3486342000000000,  0.3935532000000000,  0.0243301600000000 ]
     mass: 1.007940
   - symbol: H  # 28
     coordinates: [  0.8486342000000000,  0.1064468000000000,  0.9756698400000000 ]
     mass: 1.007940
   - symbol: H  # 29
     coordinates: [  0.3486342000000000,  0.1064468000000000,  0.5243301600000000 ]
     mass: 1.007940
   - symbol: H  # 30
     coordinates: [  0.8486342000000000,  0.3935532000000000,  0.4756698400000000 ]
     mass: 1.007940
   - symbol: H  # 31
     coordinates: [  0.6513658000000000,  0.6064468000000000,  0.9756698400000000 ]
     mass: 1.007940
   - symbol: H  # 32
     coordinates: [  0.1513658000000000,  0.8935532000000000,  0.0243301600000000 ]
     mass: 1.007940
   - symbol: Li # 33
     coordinates: [  0.3769168700000000,  0.8747285000000000,  0.3029604700000000 ]
     mass: 6.941000
   - symbol: Li # 34
     coordinates: [  0.8769168700000000,  0.6252715000000000,  0.6970395300000000 ]
     mass: 6.941000
   - symbol: Li # 35
     coordinates: [  0.6230831300000000,  0.3747285000000000,  0.1970395300000000 ]
     mass: 6.941000
   - symbol: Li # 36
     coordinates: [  0.1230831300000000,  0.1252715000000000,  0.8029604700000000 ]
     mass: 6.941000
   - symbol: Li # 37
     coordinates: [  0.6230831300000000,  0.1252715000000000,  0.6970395300000000 ]
     mass: 6.941000
   - symbol: Li # 38
     coordinates: [  0.1230831300000000,  0.3747285000000000,  0.3029604700000000 ]
     mass: 6.941000
   - symbol: Li # 39
     coordinates: [  0.3769168700000000,  0.6252715000000000,  0.8029604700000000 ]
     mass: 6.941000
   - symbol: Li # 40
     coordinates: [  0.8769168700000000,  0.8747285000000000,  0.1970395300000000 ]
     mass: 6.941000
   - symbol: B  # 41
     coordinates: [  0.6741310700000001,  0.6569258100000001,  0.4104022600000000 ]
     mass: 10.811000
   - symbol: B  # 42
     coordinates: [  0.1741310700000000,  0.8430741899999999,  0.5895977400000000 ]
     mass: 10.811000
   - symbol: B  # 43
     coordinates: [  0.3258689300000000,  0.1569258100000000,  0.0895977400000000 ]
     mass: 10.811000
   - symbol: B  # 44
     coordinates: [  0.8258689299999999,  0.3430741900000000,  0.9104022600000000 ]
     mass: 10.811000
   - symbol: B  # 45
     coordinates: [  0.3258689300000000,  0.3430741900000000,  0.5895977400000000 ]
     mass: 10.811000
   - symbol: B  # 46
     coordinates: [  0.8258689299999999,  0.1569258100000000,  0.4104022600000000 ]
     mass: 10.811000
   - symbol: B  # 47
     coordinates: [  0.6741310700000001,  0.8430741899999999,  0.9104022600000000 ]
     mass: 10.811000
   - symbol: B  # 48
     coordinates: [  0.1741310700000000,  0.6569258100000001,  0.0895977400000000 ]
     mass: 10.811000
   - symbol: O  # 49
     coordinates: [  0.8443658800000000,  0.7049816400000000,  0.3455106800000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.3443658800000000,  0.7950183600000000,  0.6544893200000000 ]
     mass: 15.999400
   - symbol: O  # 51
     coordinates: [  0.1556341200000000,  0.2049816400000000,  0.1544893200000000 ]
     mass: 15.999400
   - symbol: O  # 52
     coordinates: [  0.6556341200000000,  0.2950183600000000,  0.8455106800000000 ]
     mass: 15.999400
   - symbol: O  # 53
     coordinates: [  0.1556341200000000,  0.2950183600000000,  0.6544893200000000 ]
     mass: 15.999400
   - symbol: O  # 54
     coordinates: [  0.6556341200000000,  0.2049816400000000,  0.3455106800000000 ]
     mass: 15.999400
   - symbol: O  # 55
     coordinates: [  0.8443658800000000,  0.7950183600000000,  0.8455106800000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.3443658800000000,  0.7049816400000000,  0.1544893200000000 ]
     mass: 15.999400
   - symbol: O  # 57
     coordinates: [  0.5650927200000000,  0.5563978100000000,  0.3159710600000000 ]
     mass: 15.999400
   - symbol: O  # 58
     coordinates: [  0.0650927200000000,  0.9436021900000000,  0.6840289400000000 ]
     mass: 15.999400
   - symbol: O  # 59
     coordinates: [  0.4349072800000000,  0.0563978100000000,  0.1840289400000000 ]
     mass: 15.999400
   - symbol: O  # 60
     coordinates: [  0.9349072800000000,  0.4436021900000000,  0.8159710600000000 ]
     mass: 15.999400
   - symbol: O  # 61
     coordinates: [  0.4349072800000000,  0.4436021900000000,  0.6840289400000000 ]
     mass: 15.999400
   - symbol: O  # 62
     coordinates: [  0.9349072800000000,  0.0563978100000000,  0.3159710600000000 ]
     mass: 15.999400
   - symbol: O  # 63
     coordinates: [  0.5650927200000000,  0.9436021900000000,  0.8159710600000000 ]
     mass: 15.999400
   - symbol: O  # 64
     coordinates: [  0.0650927200000000,  0.5563978100000000,  0.1840289400000000 ]
     mass: 15.999400
   - symbol: O  # 65
     coordinates: [  0.7158379100000000,  0.5646695600000000,  0.5436159100000000 ]
     mass: 15.999400
   - symbol: O  # 66
     coordinates: [  0.2158379100000000,  0.9353304400000000,  0.4563840900000000 ]
     mass: 15.999400
   - symbol: O  # 67
     coordinates: [  0.2841620900000000,  0.0646695600000000,  0.9563840900000000 ]
     mass: 15.999400
   - symbol: O  # 68
     coordinates: [  0.7841620900000000,  0.4353304400000000,  0.0436159100000000 ]
     mass: 15.999400
   - symbol: O  # 69
     coordinates: [  0.2841620900000000,  0.4353304400000000,  0.4563840900000000 ]
     mass: 15.999400
   - symbol: O  # 70
     coordinates: [  0.7841620900000000,  0.0646695600000000,  0.5436159100000000 ]
     mass: 15.999400
   - symbol: O  # 71
     coordinates: [  0.7158379100000000,  0.9353304400000000,  0.0436159100000000 ]
     mass: 15.999400
   - symbol: O  # 72
     coordinates: [  0.2158379100000000,  0.5646695600000000,  0.9563840900000000 ]
     mass: 15.999400
   - symbol: O  # 73
     coordinates: [  0.5715504100000000,  0.8062419100000000,  0.4412641100000000 ]
     mass: 15.999400
   - symbol: O  # 74
     coordinates: [  0.0715504100000000,  0.6937580900000000,  0.5587358900000000 ]
     mass: 15.999400
   - symbol: O  # 75
     coordinates: [  0.4284495900000000,  0.3062419100000000,  0.0587358900000000 ]
     mass: 15.999400
   - symbol: O  # 76
     coordinates: [  0.9284495900000000,  0.1937580900000000,  0.9412641100000000 ]
     mass: 15.999400
   - symbol: O  # 77
     coordinates: [  0.4284495900000000,  0.1937580900000000,  0.5587358900000000 ]
     mass: 15.999400
   - symbol: O  # 78
     coordinates: [  0.9284495900000000,  0.3062419100000000,  0.4412641100000000 ]
     mass: 15.999400
   - symbol: O  # 79
     coordinates: [  0.5715504100000000,  0.6937580900000000,  0.9412641100000000 ]
     mass: 15.999400
   - symbol: O  # 80
     coordinates: [  0.0715504100000000,  0.8062419100000000,  0.0587358900000000 ]
     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

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
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license