Materials id 12295 / Sr3La2(BO3)4 / Pna2_1 (33)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-12295-20180417.tar.lzma <./mp-12295-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12295/ <https://www.materialsproject.org/materials/mp-12295/>`_

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

.. image:: mp-12295-band.png

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

.. image:: mp-12295-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12295-tprops.png

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

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

::

   lattice:
   - [     7.2867225099999997,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.8390677600000007,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    16.6736033600000013 ] # c
   points:
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     coordinates: [  0.9856300700000000,  0.8708239000000000,  0.0469342400000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.0143699300000000,  0.1291761000000000,  0.5469342400000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.5143699300000000,  0.3708239000000000,  0.5469342400000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.4856300700000000,  0.6291761000000000,  0.0469342400000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.2708300000000000,  0.8589690800000001,  0.5497831500000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.7291700000000000,  0.1410309200000000,  0.0497831500000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.2291700000000000,  0.3589690800000000,  0.0497831500000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.7708300000000000,  0.6410309199999999,  0.5497831500000000 ]
     mass: 10.811000
   - symbol: B  # 9
     coordinates: [  0.3400785200000000,  0.9399827300000000,  0.2584901800000000 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.6599214799999999,  0.0600172700000000,  0.7584901800000000 ]
     mass: 10.811000
   - symbol: B  # 11
     coordinates: [  0.1599214800000000,  0.4399827300000000,  0.7584901800000000 ]
     mass: 10.811000
   - symbol: B  # 12
     coordinates: [  0.8400785200000001,  0.5600172700000000,  0.2584901800000000 ]
     mass: 10.811000
   - symbol: B  # 13
     coordinates: [  0.3292917000000000,  0.9506969400000000,  0.8421155800000000 ]
     mass: 10.811000
   - symbol: B  # 14
     coordinates: [  0.6707083000000000,  0.0493030600000000,  0.3421155800000000 ]
     mass: 10.811000
   - symbol: B  # 15
     coordinates: [  0.1707083000000000,  0.4506969400000000,  0.3421155800000000 ]
     mass: 10.811000
   - symbol: B  # 16
     coordinates: [  0.8292917000000000,  0.5493030600000000,  0.8421155800000000 ]
     mass: 10.811000
   - symbol: O  # 17
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     mass: 15.999400
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     coordinates: [  0.5467904900000000,  0.5716792800000000,  0.1196330200000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.0395814100000000,  0.9432674900000000,  0.9760233100000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.9604185900000000,  0.0567325100000000,  0.4760233100000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.4604185900000000,  0.4432674900000000,  0.4760233100000000 ]
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   - symbol: O  # 28
     coordinates: [  0.5395814100000000,  0.5567325100000000,  0.9760233100000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.2293463800000000,  0.7840503300000000,  0.6195343800000001 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.7706536200000000,  0.2159496700000000,  0.1195343800000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.2706536200000000,  0.2840503300000000,  0.1195343800000000 ]
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   - symbol: O  # 32
     coordinates: [  0.7293463800000000,  0.7159496700000000,  0.6195343800000001 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.2396402300000000,  0.7826637300000000,  0.4780641700000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.7603597700000000,  0.2173362700000000,  0.9780641700000000 ]
     mass: 15.999400
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     coordinates: [  0.2603597700000000,  0.2826637300000000,  0.9780641700000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.7396402300000000,  0.7173362700000000,  0.4780641700000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.6447445400000000,  0.0025119800000000,  0.0492653600000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.3552554600000000,  0.9974880200000000,  0.5492653600000000 ]
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     coordinates: [  0.8552554600000000,  0.5025119800000000,  0.5492653600000000 ]
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   - symbol: O  # 40
     coordinates: [  0.1447445400000000,  0.4974880200000000,  0.0492653600000000 ]
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     coordinates: [  0.3888755100000000,  0.0427573400000000,  0.2001972600000000 ]
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     coordinates: [  0.8888755100000000,  0.4572426600000000,  0.2001972600000000 ]
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   - symbol: O  # 54
     coordinates: [  0.1929900500000000,  0.9908432400000000,  0.7883310700000000 ]
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   - symbol: O  # 55
     coordinates: [  0.6929900500000000,  0.5091567600000000,  0.7883310700000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.3070099500000000,  0.4908432400000000,  0.2883310700000000 ]
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   - symbol: O  # 57
     coordinates: [  0.3990816500000000,  0.8065967700000000,  0.8453050700000000 ]
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   - symbol: O  # 58
     coordinates: [  0.6009183500000000,  0.1934032300000000,  0.3453050700000000 ]
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   - symbol: O  # 59
     coordinates: [  0.1009183500000000,  0.3065967700000000,  0.3453050700000000 ]
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     coordinates: [  0.8990816500000000,  0.6934032300000000,  0.8453050700000000 ]
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   - symbol: O  # 64
     coordinates: [  0.1150891500000000,  0.5603001800000000,  0.3975622600000000 ]
     mass: 15.999400
   - symbol: Sr # 65
     coordinates: [  0.6819161400000000,  0.8477033800000000,  0.9248566400000000 ]
     mass: 87.620000
   - symbol: Sr # 66
     coordinates: [  0.3180838600000000,  0.1522966200000000,  0.4248566400000000 ]
     mass: 87.620000
   - symbol: Sr # 67
     coordinates: [  0.8180838600000000,  0.3477033800000000,  0.4248566400000000 ]
     mass: 87.620000
   - symbol: Sr # 68
     coordinates: [  0.1819161400000000,  0.6522966200000000,  0.9248566400000000 ]
     mass: 87.620000
   - symbol: Sr # 69
     coordinates: [  0.9616429100000000,  0.8272069500000000,  0.7192018800000000 ]
     mass: 87.620000
   - symbol: Sr # 70
     coordinates: [  0.0383570900000000,  0.1727930500000000,  0.2192018800000000 ]
     mass: 87.620000
   - symbol: Sr # 71
     coordinates: [  0.5383570900000000,  0.3272069500000000,  0.2192018800000000 ]
     mass: 87.620000
   - symbol: Sr # 72
     coordinates: [  0.4616429100000000,  0.6727930500000000,  0.7192018800000000 ]
     mass: 87.620000
   - symbol: Sr # 73
     coordinates: [  0.6957411800000000,  0.8511226500000000,  0.1723487900000000 ]
     mass: 87.620000
   - symbol: Sr # 74
     coordinates: [  0.3042588200000000,  0.1488773500000000,  0.6723487900000000 ]
     mass: 87.620000
   - symbol: Sr # 75
     coordinates: [  0.8042588200000000,  0.3511226500000000,  0.6723487900000000 ]
     mass: 87.620000
   - symbol: Sr # 76
     coordinates: [  0.1957411800000000,  0.6488773500000000,  0.1723487900000000 ]
     mass: 87.620000
   - symbol: La # 77
     coordinates: [  0.9652844500000000,  0.8293340800000000,  0.3804557400000000 ]
     mass: 138.905470
   - symbol: La # 78
     coordinates: [  0.0347155500000000,  0.1706659200000000,  0.8804557400000000 ]
     mass: 138.905470
   - symbol: La # 79
     coordinates: [  0.5347155500000000,  0.3293340800000000,  0.8804557400000000 ]
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   - symbol: La # 80
     coordinates: [  0.4652844500000000,  0.6706659200000000,  0.3804557400000000 ]
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   - symbol: La # 81
     coordinates: [  0.6795598600000000,  0.9648215999999999,  0.5524806600000000 ]
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   - symbol: La # 82
     coordinates: [  0.3204401400000000,  0.0351784000000000,  0.0524806600000000 ]
     mass: 138.905470
   - symbol: La # 83
     coordinates: [  0.8204401400000000,  0.4648216000000000,  0.0524806600000000 ]
     mass: 138.905470
   - symbol: La # 84
     coordinates: [  0.1795598600000000,  0.5351784000000001,  0.5524806600000000 ]
     mass: 138.905470
   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

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