Materials id 6290 / NaInP2O7 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6290-20180417.tar.lzma <./mp-6290-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6290/ <https://www.materialsproject.org/materials/mp-6290/>`_

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

.. image:: mp-6290-band.png

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

.. image:: mp-6290-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6290-tprops.png

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

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

::

   lattice:
   - [     7.5281608499999999,     0.0000000000000000,    -0.0101596000000000 ] # a
   - [     0.0000000000000000,     8.2027126999999993,     0.0000000000000000 ] # b
   - [    -3.7057199800000000,     0.0000000000000000,     9.1393192299999999 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.6253874100000000,  0.8911660500000000,  0.8940652400000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.9683949700000000,  0.4111506300000000,  0.6271741600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.0316050300000000,  0.9111506300000000,  0.8728258400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0316050300000000,  0.5888493700000000,  0.3728258400000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.9683949700000000,  0.0888493700000000,  0.1271741600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.1287057600000000,  0.1645290000000000,  0.5661988800000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.8712942400000000,  0.6645290000000000,  0.9338011200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.8712942400000000,  0.8354710000000000,  0.4338011200000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8185587900000000,  0.3710905500000000,  0.0922869200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1814412100000000,  0.8710905500000000,  0.4077130800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1814412100000000,  0.6289094500000000,  0.9077130799999999 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8185587900000000,  0.1289094500000000,  0.5922869200000001 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8241995300000000,  0.2235004000000000,  0.8735359100000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1758004700000000,  0.7235004000000000,  0.6264640900000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.1758004700000000,  0.7764996000000000,  0.1264640900000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.8241995300000000,  0.2764996000000000,  0.3735359100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3005125400000000,  0.2119234400000000,  0.3868689100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6994874599999999,  0.7119234400000000,  0.1131310900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.6994874599999999,  0.7880765600000000,  0.6131310900000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5401356300000000,  0.5880644900000001,  0.8541700000000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.3746125900000000,  0.1088339500000000,  0.1059347600000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6253874100000000,  0.6088339500000000,  0.3940652400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3005125400000000,  0.2880765600000000,  0.8868689100000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.3746125900000000,  0.3911660500000000,  0.6059347600000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.5401356300000000,  0.9119355099999999,  0.3541700000000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.4598643700000000,  0.4119355100000000,  0.1458300000000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.4598643700000000,  0.0880644900000000,  0.6458300000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1287057600000000,  0.3354710000000000,  0.0661988800000000 ]
     mass: 15.999400
   - symbol: Na # 29
     coordinates: [  0.7147359800000000,  0.4780201100000000,  0.7133570000000000 ]
     mass: 22.989769
   - symbol: Na # 30
     coordinates: [  0.7147359800000000,  0.0219798900000000,  0.2133570000000000 ]
     mass: 22.989769
   - symbol: Na # 31
     coordinates: [  0.2852640200000000,  0.9780201100000000,  0.7866430000000000 ]
     mass: 22.989769
   - symbol: Na # 32
     coordinates: [  0.2852640200000000,  0.5219798900000000,  0.2866430000000000 ]
     mass: 22.989769
   - symbol: P  # 33
     coordinates: [  0.6729505300000000,  0.7158923900000000,  0.9518712100000000 ]
     mass: 30.973762
   - symbol: P  # 34
     coordinates: [  0.9250652800000000,  0.2479249700000000,  0.0384751400000000 ]
     mass: 30.973762
   - symbol: P  # 35
     coordinates: [  0.0749347200000000,  0.7479249700000000,  0.4615248600000000 ]
     mass: 30.973762
   - symbol: P  # 36
     coordinates: [  0.0749347200000000,  0.7520750300000000,  0.9615248600000000 ]
     mass: 30.973762
   - symbol: P  # 37
     coordinates: [  0.9250652800000000,  0.2520750300000000,  0.5384751400000000 ]
     mass: 30.973762
   - symbol: P  # 38
     coordinates: [  0.3270494700000000,  0.2841076100000000,  0.0481287900000000 ]
     mass: 30.973762
   - symbol: P  # 39
     coordinates: [  0.3270494700000000,  0.2158923900000000,  0.5481287900000000 ]
     mass: 30.973762
   - symbol: P  # 40
     coordinates: [  0.6729505300000000,  0.7841076100000000,  0.4518712100000000 ]
     mass: 30.973762
   - symbol: In # 41
     coordinates: [  0.2534475800000000,  0.5034465600000000,  0.7506586500000000 ]
     mass: 114.818000
   - symbol: In # 42
     coordinates: [  0.7465524200000000,  0.0034465600000000,  0.7493413500000000 ]
     mass: 114.818000
   - symbol: In # 43
     coordinates: [  0.7465524200000000,  0.4965534400000000,  0.2493413500000000 ]
     mass: 114.818000
   - symbol: In # 44
     coordinates: [  0.2534475800000000,  0.9965534400000000,  0.2506586500000000 ]
     mass: 114.818000
   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