Materials id 10070 / BaAg(PO3)3 / P2_12_12_1 (19)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-10070-20180417.tar.lzma <./mp-10070-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10070/ `_
Phonon band structure
----------------------
.. image:: mp-10070-band.png
Phonon DOS
-----------
.. image:: mp-10070-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-10070-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.9091089999999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.1176173800000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.2819893600000007 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5063644500000000, 0.9382417199999999, 0.9320283900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0063644500000000, 0.5617582800000001, 0.0679716100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4936355500000000, 0.4382417200000000, 0.5679716100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9936355500000000, 0.0617582800000000, 0.4320283900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8291051800000000, 0.8698560000000000, 0.8016112300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3291051800000000, 0.6301440000000000, 0.1983887700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1708948200000000, 0.3698560000000000, 0.6983887700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6708948200000000, 0.1301440000000000, 0.3016112300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1873978200000000, 0.6996971900000000, 0.6272379100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6873978200000000, 0.8003028100000000, 0.3727620900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8126021800000000, 0.1996971900000000, 0.8727620900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3126021800000000, 0.3003028100000000, 0.1272379100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6171702999999999, 0.7011065000000000, 0.6129804599999999 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1171703000000000, 0.7988935000000000, 0.3870195400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3828297000000000, 0.2011065000000000, 0.8870195400000001 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8828297000000001, 0.2988935000000000, 0.1129804600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8365266300000000, 0.5563679300000000, 0.8194551600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3365266300000000, 0.9436320700000000, 0.1805448400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1634733700000000, 0.0563679300000000, 0.6805448400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6634733700000000, 0.4436320700000000, 0.3194551600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8895838200000000, 0.2807884100000000, 0.4201669700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3895838200000000, 0.2192115900000000, 0.5798330300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1104161800000000, 0.7807884100000000, 0.0798330300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6104161800000000, 0.7192115900000000, 0.9201669700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0834076200000000, 0.1788562800000000, 0.2625875500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5834076200000000, 0.3211437200000000, 0.7374124500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9165923800000000, 0.6788562800000000, 0.2374124500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4165923800000000, 0.8211437200000000, 0.7625875500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0794119500000000, 0.4020469500000000, 0.2742607300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5794119500000000, 0.0979530500000000, 0.7257392700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9205880500000000, 0.9020469500000000, 0.2257392700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4205880500000000, 0.5979530500000000, 0.7742607300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9873675200000001, 0.5002157000000000, 0.4502676500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4873675200000000, 0.9997843000000000, 0.5497323500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0126324800000000, 0.0002157000000000, 0.0497323500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5126324799999999, 0.4997843000000000, 0.9502676500000000 ]
mass: 15.999400
- symbol: P # 37
coordinates: [ 0.6069236600000000, 0.8475868900000000, 0.8568958100000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.1069236600000000, 0.6524131100000000, 0.1431041900000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.3930763400000000, 0.3475868900000000, 0.6431041900000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.8930763400000000, 0.1524131100000000, 0.3568958100000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.4103498700000000, 0.7043053400000000, 0.6849692800000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.9103498700000000, 0.7956946600000000, 0.3150307200000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.5896501300000000, 0.2043053400000000, 0.8150307200000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.0896501300000000, 0.2956946600000000, 0.1849692800000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.6116734300000000, 0.5861193900000000, 0.8691657300000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.1116734300000000, 0.9138806100000000, 0.1308342700000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.3883265700000000, 0.0861193900000000, 0.6308342700000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.8883265700000000, 0.4138806100000000, 0.3691657300000000 ]
mass: 30.973762
- symbol: Ag # 49
coordinates: [ 0.6026287900000000, 0.4815125600000000, 0.1337723600000000 ]
mass: 107.868200
- symbol: Ag # 50
coordinates: [ 0.1026287900000000, 0.0184874400000000, 0.8662276400000000 ]
mass: 107.868200
- symbol: Ag # 51
coordinates: [ 0.3973712100000000, 0.9815125600000000, 0.3662276400000000 ]
mass: 107.868200
- symbol: Ag # 52
coordinates: [ 0.8973712100000000, 0.5184874400000000, 0.6337723600000000 ]
mass: 107.868200
- symbol: Ba # 53
coordinates: [ 0.5972847300000000, 0.1100609600000000, 0.0809497100000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.0972847300000000, 0.3899390400000000, 0.9190502900000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.4027152700000000, 0.6100609600000000, 0.4190502900000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.9027152700000000, 0.8899390400000000, 0.5809497100000000 ]
mass: 137.327000
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
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