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/ <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
<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