Materials id 34932 / CaHN / d.g.
===================================================================

- Date page updated: 2015-11-24
- Space group type: I4mm (107) / I 4 -2
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-34932.tar.lzma <./mp-34932.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-34932/ <https://www.materialsproject.org/materials/mp-34932/>`_

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

.. image:: mp-34932-dos.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-34932-gruneisen.png

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

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

::

   lattice:
   - [     3.4935773700000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.4935773700000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.6246618599999998 ] # c
   points:
   - symbol: Ca # 1
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9474610300000000 ]
     mass: 40.078000
   - symbol: Ca # 2
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4474610300000000 ]
     mass: 40.078000
   - symbol: H  # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8588072700000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3588072700000000 ]
     mass: 1.007940
   - symbol: N  # 5
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5437317000000000 ]
     mass: 14.006700
   - symbol: N  # 6
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0437317000000000 ]
     mass: 14.006700
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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