Materials id 14972 / Ba3Sc(BO3)3 / P6_3cm (185)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P6_3cm (185) / P 6c -2
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-14972-20180417.tar.lzma <./mp-14972-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14972/ <https://www.materialsproject.org/materials/mp-14972/>`_

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

.. image:: mp-14972-band.png

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

.. image:: mp-14972-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-14972-tprops.png

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

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

::

   lattice:
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   - [    -4.6412889799999997,     8.0389483300000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    17.1012698299999997 ] # c
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   - symbol: O  # 72
     coordinates: [  0.5117150499999999,  0.8501265900000000,  0.7991152300000000 ]
     mass: 15.999400
   - symbol: Sc # 73
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   - symbol: Sc # 74
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   - symbol: Sc # 78
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7224254200000000 ]
     mass: 44.955912
   - symbol: Ba # 79
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9424926700000000 ]
     mass: 137.327000
   - symbol: Ba # 80
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4424926700000000 ]
     mass: 137.327000
   - symbol: Ba # 81
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4424926700000000 ]
     mass: 137.327000
   - symbol: Ba # 82
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9424926700000000 ]
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   - symbol: Ba # 83
     coordinates: [  0.3454209300000000,  0.3454209300000000,  0.5941360700000000 ]
     mass: 137.327000
   - symbol: Ba # 84
     coordinates: [  0.3454209300000000,  0.0000000000000000,  0.0941360700000000 ]
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   - symbol: Ba # 85
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   - symbol: Ba # 87
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   - symbol: Ba # 88
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   - symbol: Ba # 89
     coordinates: [  0.3205647800000000,  0.3205647800000000,  0.3450012100000000 ]
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   - symbol: Ba # 95
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   - symbol: Ba # 96
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     mass: 137.327000
   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