Materials id 676 / CaN6 / Fddd (70)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Fddd (70) / F 2 2 -1d
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-676-20180417.tar.lzma <./mp-676-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-676/ <https://www.materialsproject.org/materials/mp-676/>`_

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

.. image:: mp-676-band.png

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

.. image:: mp-676-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-676-tprops.png

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

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

::

   lattice:
   - [     5.9030333400000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    10.9875030799999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.1597410600000000 ] # c
   points:
   - symbol: N  # 1
     coordinates: [  0.9035801700000000,  0.6813577600000000,  0.6260218300000000 ]
     mass: 14.006700
   - symbol: N  # 2
     coordinates: [  0.9035801700000000,  0.8186422400000000,  0.8739781700000000 ]
     mass: 14.006700
   - symbol: N  # 3
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.3758635500000000 ]
     mass: 14.006700
   - symbol: N  # 4
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6241364500000000 ]
     mass: 14.006700
   - symbol: N  # 5
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8741364500000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6258635500000000 ]
     mass: 14.006700
   - symbol: N  # 7
     coordinates: [  0.6535801700000000,  0.4313577600000000,  0.6239781700000000 ]
     mass: 14.006700
   - symbol: N  # 8
     coordinates: [  0.6535801700000000,  0.5686422400000000,  0.3760218300000000 ]
     mass: 14.006700
   - symbol: N  # 9
     coordinates: [  0.3464198300000000,  0.4313577600000000,  0.3760218300000000 ]
     mass: 14.006700
   - symbol: N  # 10
     coordinates: [  0.3464198300000000,  0.5686422400000000,  0.6239781700000000 ]
     mass: 14.006700
   - symbol: N  # 11
     coordinates: [  0.5964198300000000,  0.8186422400000000,  0.6260218300000000 ]
     mass: 14.006700
   - symbol: N  # 12
     coordinates: [  0.5964198300000000,  0.6813577600000000,  0.8739781700000000 ]
     mass: 14.006700
   - symbol: N  # 13
     coordinates: [  0.9035801700000000,  0.1813577600000000,  0.1260218300000000 ]
     mass: 14.006700
   - symbol: N  # 14
     coordinates: [  0.9035801700000000,  0.3186422400000000,  0.3739781700000000 ]
     mass: 14.006700
   - symbol: N  # 15
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.8758635500000000 ]
     mass: 14.006700
   - symbol: N  # 16
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1241364500000000 ]
     mass: 14.006700
   - symbol: N  # 17
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3741364500000000 ]
     mass: 14.006700
   - symbol: N  # 18
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1258635500000000 ]
     mass: 14.006700
   - symbol: N  # 19
     coordinates: [  0.6535801700000000,  0.9313577600000000,  0.1239781700000000 ]
     mass: 14.006700
   - symbol: N  # 20
     coordinates: [  0.6535801700000000,  0.0686422400000000,  0.8760218300000000 ]
     mass: 14.006700
   - symbol: N  # 21
     coordinates: [  0.3464198300000000,  0.9313577600000000,  0.8760218300000000 ]
     mass: 14.006700
   - symbol: N  # 22
     coordinates: [  0.3464198300000000,  0.0686422400000000,  0.1239781700000000 ]
     mass: 14.006700
   - symbol: N  # 23
     coordinates: [  0.5964198300000000,  0.3186422400000000,  0.1260218300000000 ]
     mass: 14.006700
   - symbol: N  # 24
     coordinates: [  0.5964198300000000,  0.1813577600000000,  0.3739781700000000 ]
     mass: 14.006700
   - symbol: N  # 25
     coordinates: [  0.4035801700000000,  0.6813577600000000,  0.1260218300000000 ]
     mass: 14.006700
   - symbol: N  # 26
     coordinates: [  0.4035801700000000,  0.8186422400000000,  0.3739781700000000 ]
     mass: 14.006700
   - symbol: N  # 27
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8758635500000000 ]
     mass: 14.006700
   - symbol: N  # 28
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1241364500000000 ]
     mass: 14.006700
   - symbol: N  # 29
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3741364500000000 ]
     mass: 14.006700
   - symbol: N  # 30
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1258635500000000 ]
     mass: 14.006700
   - symbol: N  # 31
     coordinates: [  0.1535801700000000,  0.4313577600000000,  0.1239781700000000 ]
     mass: 14.006700
   - symbol: N  # 32
     coordinates: [  0.1535801700000000,  0.5686422400000000,  0.8760218300000000 ]
     mass: 14.006700
   - symbol: N  # 33
     coordinates: [  0.8464198300000000,  0.4313577600000000,  0.8760218300000000 ]
     mass: 14.006700
   - symbol: N  # 34
     coordinates: [  0.8464198300000000,  0.5686422400000000,  0.1239781700000000 ]
     mass: 14.006700
   - symbol: N  # 35
     coordinates: [  0.0964198300000000,  0.8186422400000000,  0.1260218300000000 ]
     mass: 14.006700
   - symbol: N  # 36
     coordinates: [  0.0964198300000000,  0.6813577600000000,  0.3739781700000000 ]
     mass: 14.006700
   - symbol: N  # 37
     coordinates: [  0.4035801700000000,  0.1813577600000000,  0.6260218300000000 ]
     mass: 14.006700
   - symbol: N  # 38
     coordinates: [  0.4035801700000000,  0.3186422400000000,  0.8739781700000000 ]
     mass: 14.006700
   - symbol: N  # 39
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.3758635500000000 ]
     mass: 14.006700
   - symbol: N  # 40
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6241364500000000 ]
     mass: 14.006700
   - symbol: N  # 41
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8741364500000000 ]
     mass: 14.006700
   - symbol: N  # 42
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6258635500000000 ]
     mass: 14.006700
   - symbol: N  # 43
     coordinates: [  0.1535801700000000,  0.9313577600000000,  0.6239781700000000 ]
     mass: 14.006700
   - symbol: N  # 44
     coordinates: [  0.1535801700000000,  0.0686422400000000,  0.3760218300000000 ]
     mass: 14.006700
   - symbol: N  # 45
     coordinates: [  0.8464198300000000,  0.9313577600000000,  0.3760218300000000 ]
     mass: 14.006700
   - symbol: N  # 46
     coordinates: [  0.8464198300000000,  0.0686422400000000,  0.6239781700000000 ]
     mass: 14.006700
   - symbol: N  # 47
     coordinates: [  0.0964198300000000,  0.3186422400000000,  0.6260218300000000 ]
     mass: 14.006700
   - symbol: N  # 48
     coordinates: [  0.0964198300000000,  0.1813577600000000,  0.8739781700000000 ]
     mass: 14.006700
   - symbol: Ca # 49
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 50
     coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 51
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 52
     coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 53
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 54
     coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
     mass: 40.078000
   - symbol: Ca # 55
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 40.078000
   - symbol: Ca # 56
     coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
     mass: 40.078000
   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

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