Materials id 20079 / CaPbO3 / 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-20079-20180417.tar.lzma <./mp-20079-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-20079/ <https://www.materialsproject.org/materials/mp-20079/>`_

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

.. image:: mp-20079-band.png

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

.. image:: mp-20079-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-20079-tprops.png

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

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

::

   lattice:
   - [     5.9051543300000002,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     8.1662163600000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.6572782400000001 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.3053678600000000,  0.4311913000000000,  0.6895866600000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1946321400000000,  0.5688086999999999,  0.1895866600000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8053678600000000,  0.0688087000000000,  0.8104133400000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.6946321400000000,  0.9311913000000001,  0.3104133400000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6946321400000000,  0.5688086999999999,  0.3104133400000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8053678600000000,  0.4311913000000000,  0.8104133400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.1946321400000000,  0.9311913000000001,  0.1895866600000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.3053678600000000,  0.0688087000000000,  0.6895866600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4371914400000000,  0.2500000000000000,  0.1306477500000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0628085600000000,  0.7500000000000000,  0.6306477500000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.9371914400000000,  0.2500000000000000,  0.3693522500000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.5628085600000000,  0.7500000000000000,  0.8693522500000000 ]
     mass: 15.999400
   - symbol: Ca # 13
     coordinates: [  0.0611811800000000,  0.2500000000000000,  0.9811939800000000 ]
     mass: 40.078000
   - symbol: Ca # 14
     coordinates: [  0.4388188200000000,  0.7500000000000000,  0.4811939800000000 ]
     mass: 40.078000
   - symbol: Ca # 15
     coordinates: [  0.5611811799999999,  0.2500000000000000,  0.5188060200000000 ]
     mass: 40.078000
   - symbol: Ca # 16
     coordinates: [  0.9388188200000001,  0.7500000000000000,  0.0188060200000000 ]
     mass: 40.078000
   - symbol: Pb # 17
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 207.200000
   - symbol: Pb # 18
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 207.200000
   - symbol: Pb # 19
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 207.200000
   - symbol: Pb # 20
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 207.200000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

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