Materials id 13810 / Na2TiZn2SiO7 / 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-13810-20180417.tar.lzma <./mp-13810-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13810/ <https://www.materialsproject.org/materials/mp-13810/>`_

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

.. image:: mp-13810-band.png

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

.. image:: mp-13810-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13810-tprops.png

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

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

::

   lattice:
   - [     5.1866451900000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    20.0813285899999983,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.7128020100000008 ] # c
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     mass: 15.999400
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   - symbol: O  # 23
     coordinates: [  0.1640446900000000,  0.4790802800000000,  0.1315769800000000 ]
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     coordinates: [  0.6640446900000000,  0.0209197200000000,  0.8684230200000000 ]
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     coordinates: [  0.9517242200000000,  0.2136125900000000,  0.3050136500000000 ]
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   - symbol: O  # 26
     coordinates: [  0.5849608700000000,  0.1084132400000000,  0.2965558200000000 ]
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     coordinates: [  0.4517242200000000,  0.2863874100000000,  0.6949863500000000 ]
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     coordinates: [  0.0482757800000000,  0.7136125900000000,  0.1949863500000000 ]
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   - symbol: O  # 29
     coordinates: [  0.0482757800000000,  0.7863874100000000,  0.6949863500000000 ]
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   - symbol: O  # 30
     coordinates: [  0.5482757800000000,  0.7136125900000000,  0.3050136500000000 ]
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   - symbol: O  # 31
     coordinates: [  0.4517242200000000,  0.2136125900000000,  0.1949863500000000 ]
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   - symbol: O  # 32
     coordinates: [  0.9517242200000000,  0.2863874100000000,  0.8050136500000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.5918605300000001,  0.4167418100000000,  0.0608100300000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.0918605300000000,  0.0832581900000000,  0.9391899700000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.9081394699999999,  0.5832581900000000,  0.5608100300000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.4081394700000000,  0.9167418100000000,  0.4391899700000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.4081394700000000,  0.5832581900000000,  0.9391899700000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.9081394699999999,  0.9167418100000000,  0.0608100300000000 ]
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   - symbol: O  # 39
     coordinates: [  0.0918605300000000,  0.4167418100000000,  0.4391899700000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.5918605300000001,  0.0832581900000000,  0.5608100300000000 ]
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   - symbol: O  # 41
     coordinates: [  0.8972968900000000,  0.2242712000000000,  0.0685923000000000 ]
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   - symbol: O  # 42
     coordinates: [  0.3972968900000000,  0.2757288000000000,  0.9314076999999999 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.6027031100000000,  0.7757288000000000,  0.5685923000000001 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.1027031100000000,  0.7242712000000000,  0.4314077000000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.1027031100000000,  0.7757288000000000,  0.9314076999999999 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.6027031100000000,  0.7242712000000000,  0.0685923000000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.3972968900000000,  0.2242712000000000,  0.4314077000000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.8972968900000000,  0.2757288000000000,  0.5685923000000001 ]
     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.5849608700000000,  0.3915867600000000,  0.7965558200000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.0849608700000000,  0.1084132400000000,  0.2034441800000000 ]
     mass: 15.999400
   - symbol: O  # 51
     coordinates: [  0.9150391300000000,  0.6084132400000000,  0.2965558200000000 ]
     mass: 15.999400
   - symbol: O  # 52
     coordinates: [  0.4150391300000000,  0.8915867600000000,  0.7034441800000000 ]
     mass: 15.999400
   - symbol: O  # 53
     coordinates: [  0.4150391300000000,  0.6084132400000000,  0.2034441800000000 ]
     mass: 15.999400
   - symbol: O  # 54
     coordinates: [  0.9150391300000000,  0.8915867600000000,  0.7965558200000000 ]
     mass: 15.999400
   - symbol: O  # 55
     coordinates: [  0.0849608700000000,  0.3915867600000000,  0.7034441800000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.5482757800000000,  0.7863874100000000,  0.8050136500000000 ]
     mass: 15.999400
   - symbol: Na # 57
     coordinates: [  0.7512349100000000,  0.1726238100000000,  0.6632469600000001 ]
     mass: 22.989769
   - symbol: Na # 58
     coordinates: [  0.7321596800000000,  0.5029353400000000,  0.1761544600000000 ]
     mass: 22.989769
   - symbol: Na # 59
     coordinates: [  0.2321596800000000,  0.9970646600000000,  0.8238455400000000 ]
     mass: 22.989769
   - symbol: Na # 60
     coordinates: [  0.7678403200000000,  0.4970646600000000,  0.6761544600000000 ]
     mass: 22.989769
   - symbol: Na # 61
     coordinates: [  0.2678403200000000,  0.0029353400000000,  0.3238455400000000 ]
     mass: 22.989769
   - symbol: Na # 62
     coordinates: [  0.2678403200000000,  0.4970646600000000,  0.8238455400000000 ]
     mass: 22.989769
   - symbol: Na # 63
     coordinates: [  0.7678403200000000,  0.0029353400000000,  0.1761544600000000 ]
     mass: 22.989769
   - symbol: Na # 64
     coordinates: [  0.2321596800000000,  0.5029353400000000,  0.3238455400000000 ]
     mass: 22.989769
   - symbol: Na # 65
     coordinates: [  0.2512349100000000,  0.3273761900000000,  0.3367530400000000 ]
     mass: 22.989769
   - symbol: Na # 66
     coordinates: [  0.7487650900000000,  0.8273761900000000,  0.1632469600000000 ]
     mass: 22.989769
   - symbol: Na # 67
     coordinates: [  0.2487650900000000,  0.6726238100000000,  0.8367530399999999 ]
     mass: 22.989769
   - symbol: Na # 68
     coordinates: [  0.7321596800000000,  0.9970646600000000,  0.6761544600000000 ]
     mass: 22.989769
   - symbol: Na # 69
     coordinates: [  0.7487650900000000,  0.6726238100000000,  0.6632469600000001 ]
     mass: 22.989769
   - symbol: Na # 70
     coordinates: [  0.2512349100000000,  0.1726238100000000,  0.8367530399999999 ]
     mass: 22.989769
   - symbol: Na # 71
     coordinates: [  0.7512349100000000,  0.3273761900000000,  0.1632469600000000 ]
     mass: 22.989769
   - symbol: Na # 72
     coordinates: [  0.2487650900000000,  0.8273761900000000,  0.3367530400000000 ]
     mass: 22.989769
   - symbol: Si # 73
     coordinates: [  0.7769994400000000,  0.0883539800000000,  0.9287843900000000 ]
     mass: 28.085500
   - symbol: Si # 74
     coordinates: [  0.2769994400000000,  0.4116460200000000,  0.0712156100000000 ]
     mass: 28.085500
   - symbol: Si # 75
     coordinates: [  0.7230005600000000,  0.9116460199999999,  0.4287843900000000 ]
     mass: 28.085500
   - symbol: Si # 76
     coordinates: [  0.2230005600000000,  0.5883539800000001,  0.5712156100000000 ]
     mass: 28.085500
   - symbol: Si # 77
     coordinates: [  0.2230005600000000,  0.9116460199999999,  0.0712156100000000 ]
     mass: 28.085500
   - symbol: Si # 78
     coordinates: [  0.7230005600000000,  0.5883539800000001,  0.9287843900000000 ]
     mass: 28.085500
   - symbol: Si # 79
     coordinates: [  0.2769994400000000,  0.0883539800000000,  0.5712156100000000 ]
     mass: 28.085500
   - symbol: Si # 80
     coordinates: [  0.7769994400000000,  0.4116460200000000,  0.4287843900000000 ]
     mass: 28.085500
   - symbol: Ti # 81
     coordinates: [  0.7864570600000000,  0.1644772100000000,  0.1843378200000000 ]
     mass: 47.867000
   - symbol: Ti # 82
     coordinates: [  0.2864570600000000,  0.3355227900000000,  0.8156621800000000 ]
     mass: 47.867000
   - symbol: Ti # 83
     coordinates: [  0.7135429400000000,  0.8355227900000000,  0.6843378200000000 ]
     mass: 47.867000
   - symbol: Ti # 84
     coordinates: [  0.2135429400000000,  0.6644772100000000,  0.3156621800000000 ]
     mass: 47.867000
   - symbol: Ti # 85
     coordinates: [  0.2135429400000000,  0.8355227900000000,  0.8156621800000000 ]
     mass: 47.867000
   - symbol: Ti # 86
     coordinates: [  0.7135429400000000,  0.6644772100000000,  0.1843378200000000 ]
     mass: 47.867000
   - symbol: Ti # 87
     coordinates: [  0.2864570600000000,  0.1644772100000000,  0.3156621800000000 ]
     mass: 47.867000
   - symbol: Ti # 88
     coordinates: [  0.7864570600000000,  0.3355227900000000,  0.6843378200000000 ]
     mass: 47.867000
   - symbol: Zn # 89
     coordinates: [  0.7541619899999999,  0.7398735900000000,  0.9193941900000000 ]
     mass: 65.409000
   - symbol: Zn # 90
     coordinates: [  0.7541619899999999,  0.7601264100000000,  0.4193941900000000 ]
     mass: 65.409000
   - symbol: Zn # 91
     coordinates: [  0.2541619900000000,  0.7398735900000000,  0.5806058100000000 ]
     mass: 65.409000
   - symbol: Zn # 92
     coordinates: [  0.2541619900000000,  0.7601264100000000,  0.0806058100000000 ]
     mass: 65.409000
   - symbol: Zn # 93
     coordinates: [  0.2458380100000000,  0.2601264100000000,  0.0806058100000000 ]
     mass: 65.409000
   - symbol: Zn # 94
     coordinates: [  0.2458380100000000,  0.2398735900000000,  0.5806058100000000 ]
     mass: 65.409000
   - symbol: Zn # 95
     coordinates: [  0.7458380100000001,  0.2601264100000000,  0.4193941900000000 ]
     mass: 65.409000
   - symbol: Zn # 96
     coordinates: [  0.7851800200000000,  0.4298438700000000,  0.9232800500000000 ]
     mass: 65.409000
   - symbol: Zn # 97
     coordinates: [  0.2851800200000000,  0.0701561300000000,  0.0767199500000000 ]
     mass: 65.409000
   - symbol: Zn # 98
     coordinates: [  0.7148199800000000,  0.5701561300000000,  0.4232800500000000 ]
     mass: 65.409000
   - symbol: Zn # 99
     coordinates: [  0.2148199800000000,  0.9298438700000000,  0.5767199500000000 ]
     mass: 65.409000
   - symbol: Zn # 100
     coordinates: [  0.2148199800000000,  0.5701561300000000,  0.0767199500000000 ]
     mass: 65.409000
   - symbol: Zn # 101
     coordinates: [  0.7148199800000000,  0.9298438700000000,  0.9232800500000000 ]
     mass: 65.409000
   - symbol: Zn # 102
     coordinates: [  0.2851800200000000,  0.4298438700000000,  0.5767199500000000 ]
     mass: 65.409000
   - symbol: Zn # 103
     coordinates: [  0.7851800200000000,  0.0701561300000000,  0.4232800500000000 ]
     mass: 65.409000
   - symbol: Zn # 104
     coordinates: [  0.7458380100000001,  0.2398735900000000,  0.9193941900000000 ]
     mass: 65.409000
   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
   - 97
   - 98
   - 99
   - 100
   - 101
   - 102
   - 103
   - 104

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