Materials id 23087 / Mg3B7ClO13 / Pca2_1 (29)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pca2_1 (29) / P 2c -2ac
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23087-20180417.tar.lzma <./mp-23087-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23087/ <https://www.materialsproject.org/materials/mp-23087/>`_

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

.. image:: mp-23087-band.png

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

.. image:: mp-23087-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-23087-tprops.png

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

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

::

   lattice:
   - [     8.5652319899999991,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.5580467700000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.1214977000000008 ] # c
   points:
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     mass: 10.811000
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     coordinates: [  0.4054237500000000,  0.7498887400000001,  0.0728568500000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.9054237500000000,  0.2501112600000000,  0.0728568500000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.0945762500000000,  0.7498887400000001,  0.5728568500000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.5477727500000000,  0.2492608300000000,  0.0998110200000000 ]
     mass: 10.811000
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     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.9522272500000000,  0.2492608300000000,  0.5998110200000000 ]
     mass: 10.811000
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   - symbol: B  # 9
     coordinates: [  0.2473784100000000,  0.9034839900000000,  0.4204826300000000 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.7526215900000000,  0.0965160100000000,  0.9204826300000000 ]
     mass: 10.811000
   - symbol: B  # 11
     coordinates: [  0.2526215900000000,  0.9034839900000000,  0.9204826300000000 ]
     mass: 10.811000
   - symbol: B  # 12
     coordinates: [  0.7473784100000000,  0.0965160100000000,  0.4204826300000000 ]
     mass: 10.811000
   - symbol: B  # 13
     coordinates: [  0.2476808400000000,  0.5967204200000000,  0.4198751400000000 ]
     mass: 10.811000
   - symbol: B  # 14
     coordinates: [  0.7523191600000000,  0.4032795800000000,  0.9198751400000000 ]
     mass: 10.811000
   - symbol: B  # 15
     coordinates: [  0.2523191600000000,  0.5967204200000000,  0.9198751400000000 ]
     mass: 10.811000
   - symbol: B  # 16
     coordinates: [  0.7476808400000000,  0.4032795800000000,  0.4198751400000000 ]
     mass: 10.811000
   - symbol: B  # 17
     coordinates: [  0.9975202399999999,  0.5032477700000000,  0.9998429200000000 ]
     mass: 10.811000
   - symbol: B  # 18
     coordinates: [  0.0024797600000000,  0.4967522300000000,  0.4998429200000000 ]
     mass: 10.811000
   - symbol: B  # 19
     coordinates: [  0.5024797600000001,  0.5032477700000000,  0.4998429200000000 ]
     mass: 10.811000
   - symbol: B  # 20
     coordinates: [  0.4975202400000000,  0.4967522300000000,  0.9998429200000000 ]
     mass: 10.811000
   - symbol: B  # 21
     coordinates: [  0.7440969700000000,  0.2473836000000000,  0.2477826900000000 ]
     mass: 10.811000
   - symbol: B  # 22
     coordinates: [  0.2559030300000000,  0.7526164000000000,  0.7477826900000000 ]
     mass: 10.811000
   - symbol: B  # 23
     coordinates: [  0.7559030300000000,  0.2473836000000000,  0.7477826900000000 ]
     mass: 10.811000
   - symbol: B  # 24
     coordinates: [  0.2440969700000000,  0.7526164000000000,  0.2477826900000000 ]
     mass: 10.811000
   - symbol: B  # 25
     coordinates: [  0.4982246000000000,  0.0021811700000000,  0.0006115300000000 ]
     mass: 10.811000
   - symbol: B  # 26
     coordinates: [  0.5017754000000000,  0.9978188300000000,  0.5006115300000000 ]
     mass: 10.811000
   - symbol: B  # 27
     coordinates: [  0.0017754000000000,  0.0021811700000000,  0.5006115300000000 ]
     mass: 10.811000
   - symbol: B  # 28
     coordinates: [  0.9982246000000000,  0.9978188300000000,  0.0006115300000000 ]
     mass: 10.811000
   - symbol: O  # 29
     coordinates: [  0.9577066100000000,  0.6703992800000000,  0.0243860200000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.8822314900000000,  0.3300175900000000,  0.6851131600000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.3822314900000000,  0.6699824100000000,  0.6851131600000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.6177685100000000,  0.3300175900000000,  0.1851131600000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.0380860900000000,  0.9113985600000000,  0.1045150900000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.9619139100000000,  0.0886014400000000,  0.6045150900000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.4619139100000000,  0.9113985600000000,  0.6045150900000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.5380860900000000,  0.0886014400000000,  0.1045150900000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.0329409700000000,  0.1632463600000000,  0.0213423200000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.9670590300000000,  0.8367536400000000,  0.5213423200000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.4670590300000000,  0.1632463600000000,  0.5213423200000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.5329409700000000,  0.8367536400000000,  0.0213423200000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.8600310600000000,  0.1747695300000000,  0.1752104900000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.1399689400000000,  0.8252304700000000,  0.6752104900000000 ]
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   - symbol: O  # 43
     coordinates: [  0.6399689400000000,  0.1747695300000000,  0.6752104900000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.3600310600000000,  0.8252304700000000,  0.1752104900000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.9504367700000000,  0.4098587700000000,  0.0949629300000000 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.8359200300000000,  0.5200722100000000,  0.4798548400000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.5495632300000000,  0.4098587700000000,  0.5949629300000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.4504367700000000,  0.5901412300000000,  0.0949629300000000 ]
     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.1177685100000000,  0.6699824100000000,  0.1851131600000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.0422933900000000,  0.3296007200000000,  0.5243860200000000 ]
     mass: 15.999400
   - symbol: O  # 51
     coordinates: [  0.5422933900000000,  0.6703992800000000,  0.5243860200000000 ]
     mass: 15.999400
   - symbol: O  # 52
     coordinates: [  0.4577066100000000,  0.3296007200000000,  0.0243860200000000 ]
     mass: 15.999400
   - symbol: O  # 53
     coordinates: [  0.2664925800000000,  0.7496871500000000,  0.9897735100000000 ]
     mass: 15.999400
   - symbol: O  # 54
     coordinates: [  0.7335074200000000,  0.2503128500000000,  0.4897735100000000 ]
     mass: 15.999400
   - symbol: O  # 55
     coordinates: [  0.2335074200000000,  0.7496871500000000,  0.4897735100000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.7664925800000000,  0.2503128500000000,  0.9897735100000000 ]
     mass: 15.999400
   - symbol: O  # 57
     coordinates: [  0.1677844600000000,  0.0277425800000000,  0.4786116800000000 ]
     mass: 15.999400
   - symbol: O  # 58
     coordinates: [  0.8322155400000000,  0.9722574200000000,  0.9786116800000000 ]
     mass: 15.999400
   - symbol: O  # 59
     coordinates: [  0.3322155400000000,  0.0277425800000000,  0.9786116800000000 ]
     mass: 15.999400
   - symbol: O  # 60
     coordinates: [  0.6677844600000000,  0.9722574200000000,  0.4786116800000000 ]
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     coordinates: [  0.0897248400000000,  0.5398012900000000,  0.4007157400000000 ]
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     coordinates: [  0.5897248400000000,  0.4601987100000000,  0.4007157400000000 ]
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     coordinates: [  0.1721804700000000,  0.8746112300000000,  0.3148718800000000 ]
     mass: 15.999400
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     coordinates: [  0.8278195300000000,  0.1253887700000000,  0.8148718800000000 ]
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     coordinates: [  0.3278195300000000,  0.8746112300000000,  0.8148718800000000 ]
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     coordinates: [  0.6721804700000000,  0.1253887700000000,  0.3148718800000000 ]
     mass: 15.999400
   - symbol: O  # 69
     coordinates: [  0.3233672900000000,  0.6351721299999999,  0.3162136900000000 ]
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   - symbol: O  # 70
     coordinates: [  0.6766327100000000,  0.3648278700000000,  0.8162136900000000 ]
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     coordinates: [  0.1766327100000000,  0.6351721299999999,  0.8162136900000000 ]
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   - symbol: O  # 72
     coordinates: [  0.8233672900000000,  0.3648278700000000,  0.3162136900000000 ]
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   - symbol: O  # 73
     coordinates: [  0.4111938400000000,  0.9429736600000000,  0.4051122300000000 ]
     mass: 15.999400
   - symbol: O  # 74
     coordinates: [  0.5888061600000000,  0.0570263400000000,  0.9051122300000000 ]
     mass: 15.999400
   - symbol: O  # 75
     coordinates: [  0.0888061600000000,  0.9429736600000000,  0.9051122300000000 ]
     mass: 15.999400
   - symbol: O  # 76
     coordinates: [  0.9111938400000000,  0.0570263400000000,  0.4051122300000000 ]
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   - symbol: O  # 77
     coordinates: [  0.3359200300000000,  0.4799277900000000,  0.4798548400000000 ]
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   - symbol: O  # 78
     coordinates: [  0.6640799700000000,  0.5200722100000000,  0.9798548400000000 ]
     mass: 15.999400
   - symbol: O  # 79
     coordinates: [  0.1640799700000000,  0.4799277900000000,  0.9798548400000000 ]
     mass: 15.999400
   - symbol: O  # 80
     coordinates: [  0.0495632300000000,  0.5901412300000000,  0.5949629300000000 ]
     mass: 15.999400
   - symbol: Mg # 81
     coordinates: [  0.5167735100000000,  0.5304143600000000,  0.2504445100000000 ]
     mass: 24.305000
   - symbol: Mg # 82
     coordinates: [  0.4832264900000000,  0.4695856400000000,  0.7504445100000000 ]
     mass: 24.305000
   - symbol: Mg # 83
     coordinates: [  0.9832264900000000,  0.5304143600000000,  0.7504445100000000 ]
     mass: 24.305000
   - symbol: Mg # 84
     coordinates: [  0.0167735100000000,  0.4695856400000000,  0.2504445100000000 ]
     mass: 24.305000
   - symbol: Mg # 85
     coordinates: [  0.5163778500000000,  0.9691438900000000,  0.2531431800000000 ]
     mass: 24.305000
   - symbol: Mg # 86
     coordinates: [  0.4836221500000000,  0.0308561100000000,  0.7531431800000000 ]
     mass: 24.305000
   - symbol: Mg # 87
     coordinates: [  0.9836221500000000,  0.9691438900000000,  0.7531431800000000 ]
     mass: 24.305000
   - symbol: Mg # 88
     coordinates: [  0.0163778500000000,  0.0308561100000000,  0.2531431800000000 ]
     mass: 24.305000
   - symbol: Mg # 89
     coordinates: [  0.7417169800000000,  0.7488134600000000,  0.9747669200000000 ]
     mass: 24.305000
   - symbol: Mg # 90
     coordinates: [  0.7582830200000000,  0.7488134600000000,  0.4747669200000000 ]
     mass: 24.305000
   - symbol: Mg # 91
     coordinates: [  0.2582830200000000,  0.2511865400000000,  0.4747669200000000 ]
     mass: 24.305000
   - symbol: Mg # 92
     coordinates: [  0.2417169800000000,  0.2511865400000000,  0.9747669200000000 ]
     mass: 24.305000
   - symbol: Cl # 93
     coordinates: [  0.2232035100000000,  0.2502504800000000,  0.2626990700000000 ]
     mass: 35.453000
   - symbol: Cl # 94
     coordinates: [  0.7767964900000000,  0.7497495199999999,  0.7626990700000000 ]
     mass: 35.453000
   - symbol: Cl # 95
     coordinates: [  0.2767964900000000,  0.2502504800000000,  0.7626990700000000 ]
     mass: 35.453000
   - symbol: Cl # 96
     coordinates: [  0.7232035100000000,  0.7497495199999999,  0.2626990700000000 ]
     mass: 35.453000
   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
   - 89
   - 90
   - 91
   - 92
   - 93
   - 94
   - 95
   - 96

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