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/ `_
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license