Materials id 13563 / YP5O14 / Pnma (62)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13563-20180417.tar.lzma <./mp-13563-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13563/ <https://www.materialsproject.org/materials/mp-13563/>`_

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

.. image:: mp-13563-band.png

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

.. image:: mp-13563-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13563-tprops.png

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

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

::

   lattice:
   - [     8.7323890700000000,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.7271910500000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.9859689500000002 ] # c
   points:
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     coordinates: [  0.0071022800000000,  0.1365083800000000,  0.1528615300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5071022800000000,  0.3634916200000000,  0.3471384700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.4928977200000000,  0.8634916200000000,  0.6528615300000000 ]
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     coordinates: [  0.8332132600000000,  0.9700037900000000,  0.6556865200000001 ]
     mass: 15.999400
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     coordinates: [  0.3332132600000000,  0.5299962100000000,  0.8443134799999999 ]
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     coordinates: [  0.3432516200000000,  0.1186105900000000,  0.6606421600000000 ]
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     coordinates: [  0.8432516200000000,  0.3813894100000000,  0.8393578400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.7302406600000000,  0.2500000000000000,  0.0571520800000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.2302406600000000,  0.2500000000000000,  0.4428479200000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.7697593400000000,  0.7500000000000000,  0.5571520800000000 ]
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   - symbol: O  # 28
     coordinates: [  0.2697593400000000,  0.7500000000000000,  0.9428479200000000 ]
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   - symbol: O  # 29
     coordinates: [  0.4751577000000000,  0.3470331700000000,  0.0631799000000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.9751577000000000,  0.1529668300000000,  0.4368201000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0248423000000000,  0.6529668300000000,  0.5631799000000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.5248423000000000,  0.8470331700000000,  0.9368201000000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.5248423000000000,  0.6529668300000000,  0.9368201000000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.0248423000000000,  0.8470331700000000,  0.5631799000000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.9751577000000000,  0.3470331700000000,  0.4368201000000000 ]
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   - symbol: O  # 36
     coordinates: [  0.4751577000000000,  0.1529668300000000,  0.0631799000000000 ]
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   - symbol: O  # 37
     coordinates: [  0.0403575200000000,  0.2500000000000000,  0.6696986100000000 ]
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   - symbol: O  # 38
     coordinates: [  0.5403575200000000,  0.2500000000000000,  0.8303013900000000 ]
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   - symbol: O  # 39
     coordinates: [  0.4596424800000000,  0.7500000000000000,  0.1696986100000000 ]
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   - symbol: O  # 40
     coordinates: [  0.9596424800000000,  0.7500000000000000,  0.3303013900000000 ]
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   - symbol: O  # 41
     coordinates: [  0.1719232300000000,  0.3715183900000000,  0.8979601400000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.6719232300000000,  0.1284816100000000,  0.6020398600000000 ]
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   - symbol: O  # 43
     coordinates: [  0.3280767700000000,  0.6284816100000000,  0.3979601400000000 ]
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     coordinates: [  0.1719232300000000,  0.1284816100000000,  0.8979601400000000 ]
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     coordinates: [  0.3884921500000000,  0.5070448300000000,  0.1797124600000000 ]
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     coordinates: [  0.8884921500000000,  0.9929551700000000,  0.3202875400000000 ]
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     coordinates: [  0.1115078500000000,  0.4929551700000000,  0.6797124600000000 ]
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     coordinates: [  0.6115078500000000,  0.0070448300000000,  0.8202875400000000 ]
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     coordinates: [  0.6115078500000000,  0.4929551700000000,  0.8202875400000000 ]
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   - symbol: O  # 54
     coordinates: [  0.1115078500000000,  0.0070448300000000,  0.6797124600000000 ]
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   - symbol: O  # 55
     coordinates: [  0.8884921500000000,  0.5070448300000000,  0.3202875400000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.1567483800000000,  0.8813894100000000,  0.1606421600000000 ]
     mass: 15.999400
   - symbol: P  # 57
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     coordinates: [  0.7419288300000000,  0.4309136400000000,  0.7265857200000000 ]
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     coordinates: [  0.7419288300000000,  0.0690863600000000,  0.7265857200000000 ]
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     coordinates: [  0.5100189200000000,  0.4175853500000000,  0.2025040800000000 ]
     mass: 30.973762
   - symbol: Y  # 77
     coordinates: [  0.0197586300000000,  0.7500000000000000,  0.0569475200000000 ]
     mass: 88.905850
   - symbol: Y  # 78
     coordinates: [  0.5197586300000000,  0.7500000000000000,  0.4430524800000000 ]
     mass: 88.905850
   - symbol: Y  # 79
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     mass: 88.905850
   - symbol: Y  # 80
     coordinates: [  0.9802413700000000,  0.2500000000000000,  0.9430524800000000 ]
     mass: 88.905850
   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

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