Materials id 3457 / ErP5O14 / 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-3457-20180417.tar.lzma <./mp-3457-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3457/ <https://www.materialsproject.org/materials/mp-3457/>`_

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

.. image:: mp-3457-band.png

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

.. image:: mp-3457-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3457-tprops.png

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

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

::

   lattice:
   - [     8.7086937100000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    12.6669776899999995,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.9362065000000008 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3285260100000000,  0.8701437100000000,  0.6006979400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8285260100000000,  0.6298562900000000,  0.8993020600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1714739900000000,  0.1298562900000000,  0.1006979400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6714739900000000,  0.3701437100000000,  0.3993020600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6714739900000000,  0.1298562900000000,  0.3993020600000000 ]
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     coordinates: [  0.1714739900000000,  0.3701437100000000,  0.1006979400000000 ]
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   - symbol: O  # 7
     coordinates: [  0.8285260100000000,  0.8701437100000000,  0.8993020600000000 ]
     mass: 15.999400
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     coordinates: [  0.3285260100000000,  0.6298562900000000,  0.6006979400000000 ]
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   - symbol: O  # 9
     coordinates: [  0.7687654000000000,  0.7500000000000000,  0.4428015800000000 ]
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   - symbol: O  # 10
     coordinates: [  0.2687654000000000,  0.7500000000000000,  0.0571984200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7312346000000000,  0.2500000000000000,  0.9428015800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2312346000000000,  0.2500000000000000,  0.5571984200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.4751135000000000,  0.1526980500000000,  0.9375041400000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9751135000000000,  0.3473019500000000,  0.5624958600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0248865000000000,  0.8473019500000000,  0.4375041400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5248865000000000,  0.6526980500000000,  0.0624958600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5248865000000000,  0.8473019500000000,  0.0624958600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0248865000000000,  0.6526980500000000,  0.4375041400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.9751135000000000,  0.1526980500000000,  0.5624958600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.3887717900000000,  0.9917159600000000,  0.8205852400000000 ]
     mass: 15.999400
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     coordinates: [  0.4751135000000000,  0.3473019500000000,  0.9375041400000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.9585938400000000,  0.7500000000000000,  0.6714245500000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.0414061600000000,  0.2500000000000000,  0.3285754500000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.5414061600000000,  0.2500000000000000,  0.1714245500000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.3439876100000000,  0.3796849400000000,  0.3390560300000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8439876100000000,  0.1203150600000000,  0.1609439700000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.1560123900000000,  0.6203150600000000,  0.8390560300000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.6560123900000000,  0.8796849400000000,  0.6609439700000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6560123900000000,  0.6203150600000000,  0.6609439700000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.1560123900000000,  0.8796849400000000,  0.8390560300000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.8439876100000000,  0.3796849400000000,  0.1609439700000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.3439876100000000,  0.1203150600000000,  0.3390560300000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.6672214600000000,  0.4703863300000000,  0.8441721000000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.1672214600000000,  0.0296136700000000,  0.6558279000000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.8327785400000000,  0.5296136700000000,  0.3441721000000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.3327785400000000,  0.9703863300000000,  0.1558279000000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.3327785400000000,  0.5296136700000000,  0.1558279000000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.8327785400000000,  0.9703863300000000,  0.3441721000000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.1672214600000000,  0.4703863300000000,  0.6558279000000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.6672214600000000,  0.0296136700000000,  0.8441721000000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.5059825100000001,  0.3633570900000000,  0.6519740100000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.0059825100000000,  0.1366429100000000,  0.8480259900000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.9940174899999999,  0.6366429100000000,  0.1519740100000000 ]
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   - symbol: O  # 44
     coordinates: [  0.4940174900000000,  0.8633570900000000,  0.3480259900000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.4940174900000000,  0.6366429100000000,  0.3480259900000000 ]
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   - symbol: O  # 46
     coordinates: [  0.9940174899999999,  0.8633570900000000,  0.1519740100000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.0059825100000000,  0.3633570900000000,  0.8480259900000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.5059825100000001,  0.1366429100000000,  0.6519740100000000 ]
     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.3887717900000000,  0.5082840400000000,  0.8205852400000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.8887717900000000,  0.9917159600000000,  0.6794147600000000 ]
     mass: 15.999400
   - symbol: O  # 51
     coordinates: [  0.1112282100000000,  0.4917159600000000,  0.3205852400000000 ]
     mass: 15.999400
   - symbol: O  # 52
     coordinates: [  0.6112282100000000,  0.0082840400000000,  0.1794147600000000 ]
     mass: 15.999400
   - symbol: O  # 53
     coordinates: [  0.6112282100000000,  0.4917159600000000,  0.1794147600000000 ]
     mass: 15.999400
   - symbol: O  # 54
     coordinates: [  0.1112282100000000,  0.0082840400000000,  0.3205852400000000 ]
     mass: 15.999400
   - symbol: O  # 55
     coordinates: [  0.8887717900000000,  0.5082840400000000,  0.6794147600000000 ]
     mass: 15.999400
   - symbol: O  # 56
     coordinates: [  0.4585938400000000,  0.7500000000000000,  0.8285754500000000 ]
     mass: 15.999400
   - symbol: P  # 57
     coordinates: [  0.9260165600000000,  0.7500000000000000,  0.5089681700000001 ]
     mass: 30.973762
   - symbol: P  # 58
     coordinates: [  0.4260165600000000,  0.7500000000000000,  0.9910318299999999 ]
     mass: 30.973762
   - symbol: P  # 59
     coordinates: [  0.5739834400000000,  0.2500000000000000,  0.0089681700000000 ]
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   - symbol: P  # 60
     coordinates: [  0.0739834400000000,  0.2500000000000000,  0.4910318300000000 ]
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   - symbol: P  # 61
     coordinates: [  0.5098440000000000,  0.0820215200000000,  0.7972352700000001 ]
     mass: 30.973762
   - symbol: P  # 62
     coordinates: [  0.0098440000000000,  0.4179784800000000,  0.7027647299999999 ]
     mass: 30.973762
   - symbol: P  # 63
     coordinates: [  0.9901560000000000,  0.9179784800000000,  0.2972352700000000 ]
     mass: 30.973762
   - symbol: P  # 64
     coordinates: [  0.4901560000000000,  0.5820215200000000,  0.2027647300000000 ]
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     coordinates: [  0.4901560000000000,  0.9179784800000000,  0.2027647300000000 ]
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     coordinates: [  0.5098440000000000,  0.4179784800000000,  0.7972352700000001 ]
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     coordinates: [  0.2581340600000000,  0.9295022900000000,  0.7261378400000000 ]
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     coordinates: [  0.7581340600000001,  0.5704977100000000,  0.7738621600000000 ]
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   - symbol: P  # 71
     coordinates: [  0.2418659400000000,  0.0704977100000000,  0.2261378400000000 ]
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   - symbol: P  # 72
     coordinates: [  0.7418659399999999,  0.4295022900000000,  0.2738621600000000 ]
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     coordinates: [  0.7418659399999999,  0.0704977100000000,  0.2738621600000000 ]
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   - symbol: P  # 74
     coordinates: [  0.2418659400000000,  0.4295022900000000,  0.2261378400000000 ]
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   - symbol: P  # 75
     coordinates: [  0.7581340600000001,  0.9295022900000000,  0.7738621600000000 ]
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   - symbol: P  # 76
     coordinates: [  0.2581340600000000,  0.5704977100000000,  0.7261378400000000 ]
     mass: 30.973762
   - symbol: Er # 77
     coordinates: [  0.5198967200000000,  0.7500000000000000,  0.5562418200000000 ]
     mass: 167.259000
   - symbol: Er # 78
     coordinates: [  0.0198967200000000,  0.7500000000000000,  0.9437581800000000 ]
     mass: 167.259000
   - symbol: Er # 79
     coordinates: [  0.9801032800000000,  0.2500000000000000,  0.0562418200000000 ]
     mass: 167.259000
   - symbol: Er # 80
     coordinates: [  0.4801032800000000,  0.2500000000000000,  0.4437581800000000 ]
     mass: 167.259000
   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