Materials id 12193 / Nd2Ti2O7 / P2_1 (4)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-12193-20180417.tar.lzma <./mp-12193-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-12193/ <https://www.materialsproject.org/materials/mp-12193/>`_

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

.. image:: mp-12193-band.png

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

.. image:: mp-12193-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-12193-tprops.png

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

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

::

   lattice:
   - [     7.6406336599999998,     0.0000000000000000,     0.0013101100000000 ] # a
   - [     0.0000000000000000,     5.4497723799999997,     0.0000000000000000 ] # b
   - [    -1.9315804800000000,     0.0000000000000000,    12.9035605400000009 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.4557545700000000,  0.9805260600000000,  0.4808361900000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.5442454300000000,  0.4805260600000000,  0.5191638100000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0339681400000000,  0.9816063700000000,  0.4792108600000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.9660318600000000,  0.4816063700000000,  0.5207891400000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.2772771800000000,  0.6878215400000000,  0.6093758100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.7227228200000000,  0.1878215400000000,  0.3906241900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.7727023400000000,  0.8336017300000000,  0.5914482800000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2272976600000000,  0.3336017300000000,  0.4085517200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.0675279900000000,  0.0648523500000000,  0.6809752300000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.9324720100000000,  0.5648523500000000,  0.3190247700000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.5219598600000001,  0.0611368300000000,  0.6823796300000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4780401400000000,  0.5611368300000000,  0.3176203700000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.9950485300000000,  0.5501715500000000,  0.7311165800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.0049514700000000,  0.0501715500000000,  0.2688834200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6190392800000000,  0.5462491400000000,  0.7282336400000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.3809607200000000,  0.0462491400000000,  0.2717663600000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3256334900000000,  0.3141805000000000,  0.8043839500000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6743665100000000,  0.8141805000000000,  0.1956160500000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.8271806600000000,  0.1496451500000000,  0.8062117400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1728193400000000,  0.6496451500000000,  0.1937882600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1271279600000000,  0.9254132500000000,  0.8881263800000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3690869800000000,  0.9375236400000000,  0.0706303900000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.8728720400000000,  0.4254132500000000,  0.1118736200000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.4220472500000000,  0.4499910700000000,  0.0936499400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.0904413700000000,  0.4203148600000000,  0.9424724300000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.9095586300000000,  0.9203148600000000,  0.0575275700000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6309130200000000,  0.4375236400000000,  0.9293696100000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.5779527500000000,  0.9499910700000000,  0.9063500600000000 ]
     mass: 15.999400
   - symbol: Ti # 29
     coordinates: [  0.0280871800000000,  0.7442130500000000,  0.6215767500000000 ]
     mass: 47.867000
   - symbol: Ti # 30
     coordinates: [  0.9719128200000000,  0.2442130500000000,  0.3784232500000000 ]
     mass: 47.867000
   - symbol: Ti # 31
     coordinates: [  0.5311947100000000,  0.7424124300000000,  0.6189793700000000 ]
     mass: 47.867000
   - symbol: Ti # 32
     coordinates: [  0.4688052900000000,  0.2424124300000000,  0.3810206300000000 ]
     mass: 47.867000
   - symbol: Ti # 33
     coordinates: [  0.0851105500000000,  0.2122789600000000,  0.8257879000000000 ]
     mass: 47.867000
   - symbol: Ti # 34
     coordinates: [  0.9148894500000000,  0.7122789600000000,  0.1742121000000000 ]
     mass: 47.867000
   - symbol: Ti # 35
     coordinates: [  0.5725188300000000,  0.2204391100000000,  0.8200117099999999 ]
     mass: 47.867000
   - symbol: Ti # 36
     coordinates: [  0.4274811700000000,  0.7204391100000000,  0.1799882900000000 ]
     mass: 47.867000
   - symbol: Nd # 37
     coordinates: [  0.2704377400000000,  0.2453709100000000,  0.5889921200000000 ]
     mass: 144.242000
   - symbol: Nd # 38
     coordinates: [  0.7295622600000000,  0.7453709100000000,  0.4110078800000000 ]
     mass: 144.242000
   - symbol: Nd # 39
     coordinates: [  0.7818341500000000,  0.2582683200000000,  0.6221478900000000 ]
     mass: 144.242000
   - symbol: Nd # 40
     coordinates: [  0.2181658500000000,  0.7582683200000000,  0.3778521100000000 ]
     mass: 144.242000
   - symbol: Nd # 41
     coordinates: [  0.3550544600000000,  0.6496479300000000,  0.9294019400000000 ]
     mass: 144.242000
   - symbol: Nd # 42
     coordinates: [  0.6449455400000000,  0.1496479300000000,  0.0705980600000000 ]
     mass: 144.242000
   - symbol: Nd # 43
     coordinates: [  0.8509161600000000,  0.7213352600000000,  0.8824107100000000 ]
     mass: 144.242000
   - symbol: Nd # 44
     coordinates: [  0.1490838400000000,  0.2213352600000000,  0.1175892900000000 ]
     mass: 144.242000
   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