Materials id 11321 / Y3TaO7 / C222_1 (20)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C222_1 (20) / C 2c 2
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-11321-20180417.tar.lzma <./mp-11321-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-11321/ <https://www.materialsproject.org/materials/mp-11321/>`_

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

.. image:: mp-11321-band.png

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

.. image:: mp-11321-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-11321-tprops.png

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

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

::

   lattice:
   - [     7.4658531699999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.4372360200000003,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.3982002900000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5000000000000000,  0.4307554300000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5000000000000000,  0.5692445699999999,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.5000000000000000,  0.8608380700000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.5000000000000000,  0.1391619300000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5000000000000000,  0.8711792800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.5000000000000000,  0.1288207200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2064499400000000,  0.1231456100000000,  0.0240710400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7935500599999999,  0.8768543900000000,  0.5240710400000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.1809899900000000,  0.1288923100000000,  0.4557143800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.8190100100000000,  0.8711076900000000,  0.9557143800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1809899900000000,  0.8711076900000000,  0.5442856200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8190100100000000,  0.1288923100000000,  0.0442856200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7935500599999999,  0.1231456100000000,  0.4759289600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2064499400000000,  0.8768543900000000,  0.9759289600000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0000000000000000,  0.9307554300000001,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.0000000000000000,  0.0692445700000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.0000000000000000,  0.3608380700000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.0000000000000000,  0.6391619300000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0000000000000000,  0.3711792800000000,  0.2500000000000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.0000000000000000,  0.6288207200000000,  0.7500000000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7064499400000001,  0.6231456100000000,  0.0240710400000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2935500600000000,  0.3768543900000000,  0.5240710400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6809899900000000,  0.6288923100000000,  0.4557143800000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3190100100000000,  0.3711076900000000,  0.9557143800000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.6809899900000000,  0.3711076900000000,  0.5442856200000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.3190100100000000,  0.6288923100000000,  0.0442856200000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.2935500600000000,  0.6231456100000000,  0.4759289600000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.7064499400000001,  0.3768543900000000,  0.9759289600000000 ]
     mass: 15.999400
   - symbol: Y  # 29
     coordinates: [  0.7677192700000000,  0.2319415100000000,  0.7588975700000000 ]
     mass: 88.905850
   - symbol: Y  # 30
     coordinates: [  0.2322807300000000,  0.7680584900000000,  0.2588975700000000 ]
     mass: 88.905850
   - symbol: Y  # 31
     coordinates: [  0.7677192700000000,  0.7680584900000000,  0.2411024300000000 ]
     mass: 88.905850
   - symbol: Y  # 32
     coordinates: [  0.2322807300000000,  0.2319415100000000,  0.7411024300000000 ]
     mass: 88.905850
   - symbol: Y  # 33
     coordinates: [  0.4672728300000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 88.905850
   - symbol: Y  # 34
     coordinates: [  0.5327271700000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 88.905850
   - symbol: Y  # 35
     coordinates: [  0.2677192700000000,  0.7319415100000000,  0.7588975700000000 ]
     mass: 88.905850
   - symbol: Y  # 36
     coordinates: [  0.7322807300000000,  0.2680584900000000,  0.2588975700000000 ]
     mass: 88.905850
   - symbol: Y  # 37
     coordinates: [  0.2677192700000000,  0.2680584900000000,  0.2411024300000000 ]
     mass: 88.905850
   - symbol: Y  # 38
     coordinates: [  0.7322807300000000,  0.7319415100000000,  0.7411024300000000 ]
     mass: 88.905850
   - symbol: Y  # 39
     coordinates: [  0.9672728300000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 88.905850
   - symbol: Y  # 40
     coordinates: [  0.0327271700000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 88.905850
   - symbol: Ta # 41
     coordinates: [  0.9987224000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 180.947880
   - symbol: Ta # 42
     coordinates: [  0.0012776000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 180.947880
   - symbol: Ta # 43
     coordinates: [  0.4987224000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 180.947880
   - symbol: Ta # 44
     coordinates: [  0.5012776000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 180.947880
   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

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