Materials id 18084 / Tb2BaZnO5 / 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-18084-20180417.tar.lzma <./mp-18084-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18084/ <https://www.materialsproject.org/materials/mp-18084/>`_

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

.. image:: mp-18084-band.png

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

.. image:: mp-18084-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18084-tprops.png

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

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

::

   lattice:
   - [    12.3191620799999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     5.7012531400000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.0584292800000004 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6004369500000000,  0.2500000000000000,  0.4252746400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.3995630500000000,  0.7500000000000000,  0.5747253600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8995630500000000,  0.7500000000000000,  0.9252746400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1004369500000000,  0.2500000000000000,  0.0747253600000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2754616300000000,  0.0011974500000000,  0.8583189900000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7245383700000000,  0.5011974500000000,  0.1416810100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.2245383700000000,  0.9988025500000000,  0.3583189900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.7754616300000000,  0.4988025500000000,  0.6416810100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7245383700000000,  0.9988025500000000,  0.1416810100000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.2754616300000000,  0.4988025500000000,  0.8583189900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.7754616300000000,  0.0011974500000000,  0.6416810100000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2245383700000000,  0.5011974500000000,  0.3583189900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.0652694500000000,  0.4973057100000000,  0.6661470600000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.9347305500000000,  0.9973057100000000,  0.3338529400000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.4347305500000000,  0.5026942900000000,  0.1661470600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5652694500000000,  0.0026942900000000,  0.8338529400000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.4347305500000000,  0.9973057100000000,  0.1661470600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.5652694500000000,  0.4973057100000000,  0.8338529400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.0652694500000000,  0.0026942900000000,  0.6661470600000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.9347305500000000,  0.5026942900000000,  0.3338529400000000 ]
     mass: 15.999400
   - symbol: Zn # 21
     coordinates: [  0.1506281000000000,  0.2500000000000000,  0.8090753800000000 ]
     mass: 65.409000
   - symbol: Zn # 22
     coordinates: [  0.3493719000000000,  0.7500000000000000,  0.3090753800000000 ]
     mass: 65.409000
   - symbol: Zn # 23
     coordinates: [  0.6506281000000000,  0.2500000000000000,  0.6909246200000000 ]
     mass: 65.409000
   - symbol: Zn # 24
     coordinates: [  0.8493719000000000,  0.7500000000000000,  0.1909246200000000 ]
     mass: 65.409000
   - symbol: Ba # 25
     coordinates: [  0.6004417800000000,  0.7500000000000000,  0.4229569400000000 ]
     mass: 137.327000
   - symbol: Ba # 26
     coordinates: [  0.1004417800000000,  0.7500000000000000,  0.0770430600000000 ]
     mass: 137.327000
   - symbol: Ba # 27
     coordinates: [  0.3995582200000000,  0.2500000000000000,  0.5770430600000001 ]
     mass: 137.327000
   - symbol: Ba # 28
     coordinates: [  0.8995582200000000,  0.2500000000000000,  0.9229569399999999 ]
     mass: 137.327000
   - symbol: Tb # 29
     coordinates: [  0.2923367300000000,  0.2500000000000000,  0.1198660300000000 ]
     mass: 158.925350
   - symbol: Tb # 30
     coordinates: [  0.7076632700000000,  0.7500000000000000,  0.8801339700000000 ]
     mass: 158.925350
   - symbol: Tb # 31
     coordinates: [  0.2076632700000000,  0.7500000000000000,  0.6198660300000000 ]
     mass: 158.925350
   - symbol: Tb # 32
     coordinates: [  0.7923367300000000,  0.2500000000000000,  0.3801339700000000 ]
     mass: 158.925350
   - symbol: Tb # 33
     coordinates: [  0.0747079100000000,  0.2500000000000000,  0.4005573800000000 ]
     mass: 158.925350
   - symbol: Tb # 34
     coordinates: [  0.9252920900000000,  0.7500000000000000,  0.5994426200000000 ]
     mass: 158.925350
   - symbol: Tb # 35
     coordinates: [  0.4252920900000000,  0.7500000000000000,  0.9005573800000000 ]
     mass: 158.925350
   - symbol: Tb # 36
     coordinates: [  0.5747079100000000,  0.2500000000000000,  0.0994426200000000 ]
     mass: 158.925350
   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

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