Materials id 16705 / Pr2O3 / Ia-3 (206)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Ia-3 (206) / -I 2b 2c 3
- Number of formula units (Z): 16
- Phonon raw data: :download:`mp-16705-20180417.tar.lzma <./mp-16705-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16705/ `_
Phonon band structure
----------------------
.. image:: mp-16705-band.png
Phonon DOS
-----------
.. image:: mp-16705-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-16705-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 11.1614749799999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.1614749799999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.1614749799999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6489935500000000, 0.3784526000000000, 0.1098032700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8510064500000000, 0.3784526000000000, 0.8901967300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6489935500000000, 0.6215474000000000, 0.3901967300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6215474000000000, 0.6098032700000000, 0.8510064500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6098032700000000, 0.8510064500000000, 0.6215474000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1098032700000000, 0.6489935500000000, 0.3784526000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3784526000000000, 0.8901967300000000, 0.8510064500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3901967300000000, 0.6489935500000000, 0.6215474000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3784526000000000, 0.1098032700000000, 0.6489935500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8901967300000000, 0.8510064500000000, 0.3784526000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6215474000000000, 0.3901967300000000, 0.6489935500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8510064500000000, 0.6215474000000000, 0.6098032700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8510064500000000, 0.1215474000000000, 0.3901967300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6489935500000000, 0.1215474000000000, 0.6098032700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8510064500000000, 0.8784526000000000, 0.1098032700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8784526000000000, 0.8901967300000000, 0.6489935500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6489935500000000, 0.8784526000000000, 0.8901967300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8784526000000000, 0.1098032700000000, 0.8510064500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6098032700000000, 0.6489935500000000, 0.1215474000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1215474000000000, 0.3901967300000000, 0.8510064500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1098032700000000, 0.8510064500000000, 0.8784526000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1215474000000000, 0.6098032700000000, 0.6489935500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3901967300000000, 0.8510064500000000, 0.1215474000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8901967300000000, 0.6489935500000000, 0.8784526000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1489935500000000, 0.8784526000000000, 0.6098032700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3510064500000000, 0.8784526000000000, 0.3901967300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1489935500000000, 0.1215474000000000, 0.8901967300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1215474000000000, 0.1098032700000000, 0.3510064500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1098032700000000, 0.3510064500000000, 0.1215474000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6098032700000000, 0.1489935500000000, 0.8784526000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8784526000000000, 0.3901967300000000, 0.3510064500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8901967300000000, 0.1489935500000000, 0.1215474000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8784526000000000, 0.6098032700000000, 0.1489935500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3901967300000000, 0.3510064500000000, 0.8784526000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1215474000000000, 0.8901967300000000, 0.1489935500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3510064500000000, 0.1215474000000000, 0.1098032700000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3510064500000000, 0.6215474000000000, 0.8901967300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1489935500000000, 0.6215474000000000, 0.1098032700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3510064500000000, 0.3784526000000000, 0.6098032700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3784526000000000, 0.3901967300000000, 0.1489935500000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1489935500000000, 0.3784526000000000, 0.3901967300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3784526000000000, 0.6098032700000000, 0.3510064500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1098032700000000, 0.1489935500000000, 0.6215474000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.6215474000000000, 0.8901967300000000, 0.3510064500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.6098032700000000, 0.3510064500000000, 0.3784526000000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6215474000000000, 0.1098032700000000, 0.1489935500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8901967300000000, 0.3510064500000000, 0.6215474000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3901967300000000, 0.1489935500000000, 0.3784526000000000 ]
mass: 15.999400
- symbol: Pr # 49
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.9694961500000000 ]
mass: 140.907650
- symbol: Pr # 50
coordinates: [ 0.5305038500000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 51
coordinates: [ 0.2500000000000000, 0.5305038500000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 52
coordinates: [ 0.9694961500000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 53
coordinates: [ 0.7500000000000000, 0.9694961500000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 54
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.5305038500000000 ]
mass: 140.907650
- symbol: Pr # 55
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5305038500000000 ]
mass: 140.907650
- symbol: Pr # 56
coordinates: [ 0.9694961500000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 57
coordinates: [ 0.2500000000000000, 0.9694961500000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 58
coordinates: [ 0.5305038500000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 59
coordinates: [ 0.7500000000000000, 0.5305038500000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 60
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.9694961500000000 ]
mass: 140.907650
- symbol: Pr # 61
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 62
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 63
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 64
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 65
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.4694961500000000 ]
mass: 140.907650
- symbol: Pr # 66
coordinates: [ 0.0305038500000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 67
coordinates: [ 0.7500000000000000, 0.0305038500000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 68
coordinates: [ 0.4694961500000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 69
coordinates: [ 0.2500000000000000, 0.4694961500000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 70
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.0305038500000000 ]
mass: 140.907650
- symbol: Pr # 71
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0305038500000000 ]
mass: 140.907650
- symbol: Pr # 72
coordinates: [ 0.4694961500000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 73
coordinates: [ 0.7500000000000000, 0.4694961500000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 74
coordinates: [ 0.0305038500000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 75
coordinates: [ 0.2500000000000000, 0.0305038500000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 76
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.4694961500000000 ]
mass: 140.907650
- symbol: Pr # 77
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 78
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 140.907650
- symbol: Pr # 79
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 140.907650
- symbol: Pr # 80
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 140.907650
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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