Materials id 10299 / Ca4PdO6 / R-3c (167)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3c (167) / -R 3 2"c
- Number of formula units (Z): 6
- Phonon raw data: :download:`mp-10299-20180417.tar.lzma <./mp-10299-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10299/ `_
Phonon band structure
----------------------
.. image:: mp-10299-band.png
Phonon DOS
-----------
.. image:: mp-10299-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-10299-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.2243129800000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.6121564900000003, 7.9884893799999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.1251195799999998 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9668118500000000, 0.8076971800000000, 0.6045016100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8408853300000000, 0.0331881500000000, 0.6045016100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1923028200000000, 0.1591146700000000, 0.6045016100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3665214800000000, 0.5075519900000000, 0.5621650500000001 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1410305100000000, 0.6334785200000000, 0.5621650500000001 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4924480100000000, 0.8589694900000000, 0.5621650500000001 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0331881500000000, 0.1923028200000000, 0.3954983900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1591146700000000, 0.9668118500000000, 0.3954983900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8076971800000000, 0.8408853300000000, 0.3954983900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6334785200000000, 0.4924480100000000, 0.4378349500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5075519900000000, 0.1410305100000000, 0.4378349500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8589694900000000, 0.3665214800000000, 0.4378349500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6334785200000000, 0.1410305100000000, 0.9378349499999999 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5075519900000000, 0.3665214800000000, 0.9378349499999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8589694900000000, 0.4924480100000000, 0.9378349499999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0331881500000000, 0.8408853300000000, 0.8954983900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8076971800000000, 0.9668118500000000, 0.8954983900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1591146700000000, 0.1923028200000000, 0.8954983900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6998548200000000, 0.5256361500000000, 0.7288317200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8257813400000000, 0.3001451800000000, 0.7288317200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4743638500000000, 0.1742186600000000, 0.7288317200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3001451800000000, 0.8257813400000000, 0.7711682800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1742186600000000, 0.4743638500000000, 0.7711682800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5256361500000000, 0.6998548200000000, 0.7711682800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3001451800000000, 0.4743638500000000, 0.2711682800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1742186600000000, 0.6998548200000000, 0.2711682800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5256361500000000, 0.8257813400000000, 0.2711682800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6998548200000000, 0.1742186600000000, 0.2288317200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4743638500000000, 0.3001451800000000, 0.2288317200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8257813400000000, 0.5256361500000000, 0.2288317200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3665214800000000, 0.8589694900000000, 0.0621650500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4924480100000000, 0.6334785200000000, 0.0621650500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1410305100000000, 0.5075519900000000, 0.0621650500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9668118500000000, 0.1591146700000000, 0.1045016100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8408853300000000, 0.8076971800000000, 0.1045016100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1923028200000000, 0.0331881500000000, 0.1045016100000000 ]
mass: 15.999400
- symbol: Ca # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.3333333300000000, 0.3006001400000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.9672668000000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 41
coordinates: [ 0.6993998600000000, 0.0327332000000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 42
coordinates: [ 0.6666666700000000, 0.6993998600000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 43
coordinates: [ 0.0327332000000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 44
coordinates: [ 0.3006001400000000, 0.9672668000000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 47
coordinates: [ 0.0000000000000000, 0.6339334700000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 48
coordinates: [ 0.6339334700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 49
coordinates: [ 0.3660665300000000, 0.3660665300000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.3333333300000000, 0.0327332000000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.6993998600000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.9672668000000000, 0.3006001400000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.6666666700000000, 0.9672668000000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.3006001400000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 57
coordinates: [ 0.0327332000000000, 0.6993998600000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 58
coordinates: [ 0.0000000000000000, 0.3660665300000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 59
coordinates: [ 0.3660665300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 60
coordinates: [ 0.6339334700000000, 0.6339334700000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Pd # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 106.420000
- symbol: Pd # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 106.420000
- symbol: Pd # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 106.420000
- symbol: Pd # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 106.420000
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
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