Materials id 4659 / Cd(PO3)2 / 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-4659-20180417.tar.lzma <./mp-4659-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4659/ <https://www.materialsproject.org/materials/mp-4659/>`_

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

.. image:: mp-4659-band.png

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

.. image:: mp-4659-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4659-tprops.png

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

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

::

   lattice:
   - [     7.0464976799999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.6729796500000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.6985743600000003 ] # c
   points:
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     coordinates: [  0.6589420300000000,  0.1345029700000000,  0.5028304200000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1589420300000000,  0.3654970300000000,  0.4971695800000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.3410579700000000,  0.6345029700000000,  0.9971695800000000 ]
     mass: 15.999400
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     coordinates: [  0.8410579700000000,  0.8654970300000000,  0.0028304200000000 ]
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     coordinates: [  0.1589420300000000,  0.1345029700000000,  0.9971695800000000 ]
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   - symbol: O  # 9
     coordinates: [  0.8578876700000000,  0.3157611200000000,  0.5889018400000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.3578876700000000,  0.1842388800000000,  0.4110981600000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1421123300000000,  0.8157611200000000,  0.9110981600000000 ]
     mass: 15.999400
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     coordinates: [  0.6421123300000000,  0.6842388800000000,  0.0889018400000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.1421123300000000,  0.6842388800000000,  0.4110981600000000 ]
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     coordinates: [  0.6421123300000000,  0.8157611200000000,  0.5889018400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.8578876700000000,  0.1842388800000000,  0.0889018400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3578876700000000,  0.3157611200000000,  0.9110981600000000 ]
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   - symbol: O  # 17
     coordinates: [  0.1386863600000000,  0.1518401300000000,  0.6035631600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1418086400000000,  0.4022328900000000,  0.6765736500000000 ]
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     coordinates: [  0.3613136400000000,  0.6518401300000000,  0.6035631600000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.1386863600000000,  0.3481598700000000,  0.1035631600000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6386863600000000,  0.1518401300000000,  0.8964368400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.0138571600000000,  0.2968256000000000,  0.8725711500000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5138571600000000,  0.2031744000000000,  0.1274288500000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.9861428400000000,  0.7968256000000000,  0.6274288500000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.4861428400000000,  0.7031744000000000,  0.3725711500000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.9861428400000000,  0.7031744000000000,  0.1274288500000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.4861428400000000,  0.7968256000000000,  0.8725711500000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0138571600000000,  0.2031744000000000,  0.3725711500000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.5138571600000000,  0.2968256000000000,  0.6274288500000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.2423914500000000,  0.0995892200000000,  0.8219883700000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.7423914500000000,  0.4004107800000000,  0.1780116300000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.7576085500000000,  0.5995892200000000,  0.6780116300000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.2576085500000000,  0.9004107800000000,  0.3219883700000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.7576085500000000,  0.9004107800000000,  0.1780116300000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.2576085500000000,  0.5995892200000000,  0.8219883700000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.2423914500000000,  0.4004107800000000,  0.3219883700000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.7423914500000000,  0.0995892200000000,  0.6780116300000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.6418086400000000,  0.4022328900000000,  0.8234263500000000 ]
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   - symbol: O  # 42
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     coordinates: [  0.3581913600000000,  0.5977671100000000,  0.1765736500000000 ]
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   - symbol: O  # 46
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     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.6418086400000000,  0.0977671100000000,  0.3234263500000000 ]
     mass: 15.999400
   - symbol: O  # 48
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     mass: 15.999400
   - symbol: P  # 49
     coordinates: [  0.0847061800000000,  0.3006037400000000,  0.5978063300000001 ]
     mass: 30.973762
   - symbol: P  # 50
     coordinates: [  0.5847061800000000,  0.1993962600000000,  0.4021936700000000 ]
     mass: 30.973762
   - symbol: P  # 51
     coordinates: [  0.9152938200000000,  0.8006037400000000,  0.9021936699999999 ]
     mass: 30.973762
   - symbol: P  # 52
     coordinates: [  0.4152938200000000,  0.6993962600000000,  0.0978063300000000 ]
     mass: 30.973762
   - symbol: P  # 53
     coordinates: [  0.9152938200000000,  0.6993962600000000,  0.4021936700000000 ]
     mass: 30.973762
   - symbol: P  # 54
     coordinates: [  0.4152938200000000,  0.8006037400000000,  0.5978063300000001 ]
     mass: 30.973762
   - symbol: P  # 55
     coordinates: [  0.0847061800000000,  0.1993962600000000,  0.0978063300000000 ]
     mass: 30.973762
   - symbol: P  # 56
     coordinates: [  0.5847061800000000,  0.3006037400000000,  0.9021936699999999 ]
     mass: 30.973762
   - symbol: P  # 57
     coordinates: [  0.6847234600000000,  0.2110519600000000,  0.6064648200000000 ]
     mass: 30.973762
   - symbol: P  # 58
     coordinates: [  0.1847234600000000,  0.2889480400000000,  0.3935351800000000 ]
     mass: 30.973762
   - symbol: P  # 59
     coordinates: [  0.3152765400000000,  0.7110519600000000,  0.8935351800000000 ]
     mass: 30.973762
   - symbol: P  # 60
     coordinates: [  0.8152765400000000,  0.7889480400000000,  0.1064648200000000 ]
     mass: 30.973762
   - symbol: P  # 61
     coordinates: [  0.3152765400000000,  0.7889480400000000,  0.3935351800000000 ]
     mass: 30.973762
   - symbol: P  # 62
     coordinates: [  0.8152765400000000,  0.7110519600000000,  0.6064648200000000 ]
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   - symbol: P  # 63
     coordinates: [  0.6847234600000000,  0.2889480400000000,  0.1064648200000000 ]
     mass: 30.973762
   - symbol: P  # 64
     coordinates: [  0.1847234600000000,  0.2110519600000000,  0.8935351800000000 ]
     mass: 30.973762
   - symbol: Cd # 65
     coordinates: [  0.5497900300000000,  0.9922243800000000,  0.7937744799999999 ]
     mass: 112.411000
   - symbol: Cd # 66
     coordinates: [  0.0497900300000000,  0.5077756200000000,  0.2062255200000000 ]
     mass: 112.411000
   - symbol: Cd # 67
     coordinates: [  0.4502099700000000,  0.4922243800000000,  0.7062255200000001 ]
     mass: 112.411000
   - symbol: Cd # 68
     coordinates: [  0.9502099700000000,  0.0077756200000000,  0.2937744800000000 ]
     mass: 112.411000
   - symbol: Cd # 69
     coordinates: [  0.4502099700000000,  0.0077756200000000,  0.2062255200000000 ]
     mass: 112.411000
   - symbol: Cd # 70
     coordinates: [  0.9502099700000000,  0.4922243800000000,  0.7937744799999999 ]
     mass: 112.411000
   - symbol: Cd # 71
     coordinates: [  0.5497900300000000,  0.5077756200000000,  0.2937744800000000 ]
     mass: 112.411000
   - symbol: Cd # 72
     coordinates: [  0.0497900300000000,  0.9922243800000000,  0.7062255200000001 ]
     mass: 112.411000
   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

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