Materials id 15004 / Ca3ZrSi2O9 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-15004-20180417.tar.lzma <./mp-15004-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15004/ <https://www.materialsproject.org/materials/mp-15004/>`_

Phonon band structure
----------------------

.. image:: mp-15004-band.png

Phonon DOS
-----------

.. image:: mp-15004-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-15004-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     7.3506574499999999,     0.0000000000000000,     0.0006318200000000 ] # a
   - [     0.0000000000000000,    10.1751055400000006,     0.0000000000000000 ] # b
   - [    -0.1937323200000000,     0.0000000000000000,    10.3776960799999998 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1558786400000000,  0.6084134500000000,  0.9848845899999999 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.8441213600000000,  0.1084134500000000,  0.5151154100000001 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8441213600000000,  0.3915865500000000,  0.0151154100000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.1558786400000000,  0.8915865500000000,  0.4848845900000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.5962635600000000,  0.8898013600000000,  0.5116835800000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4037364400000000,  0.3898013600000000,  0.9883164200000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.4037364400000000,  0.1101986400000000,  0.4883164200000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5962635600000000,  0.6101986400000000,  0.0116835800000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.8786699400000000,  0.8321642700000000,  0.9613142099999999 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.1213300600000000,  0.3321642700000000,  0.5386857900000001 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.1213300600000000,  0.1678357300000000,  0.0386857900000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.8786699400000000,  0.6678357300000000,  0.4613142100000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.8043447300000000,  0.0014191600000000,  0.7633627800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.1956552700000000,  0.5014191600000000,  0.7366372200000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.6411974700000000,  0.1219636100000000,  0.0286190600000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.1956552700000000,  0.9985808400000000,  0.2366372200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.8548095700000000,  0.7662336000000000,  0.2254732100000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1451904300000000,  0.2662336000000000,  0.2745267900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.1451904300000000,  0.2337664000000000,  0.7745267900000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8548095700000000,  0.7337664000000000,  0.7254732100000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.6051297600000000,  0.2358297000000000,  0.7449979400000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3948702400000000,  0.7358297000000000,  0.7550020600000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3948702400000000,  0.7641703000000000,  0.2550020600000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.6051297600000000,  0.2641703000000000,  0.2449979400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.1163392200000000,  0.6054678999999999,  0.2723915900000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8836607800000000,  0.1054679000000000,  0.2276084100000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8836607800000000,  0.3945321000000000,  0.7276084100000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1163392200000000,  0.8945321000000001,  0.7723915900000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.5846541900000000,  0.9937995100000000,  0.2527219800000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.4153458100000000,  0.4937995100000000,  0.2472780200000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.4153458100000000,  0.0062004900000000,  0.7472780200000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.5846541900000000,  0.5062004900000000,  0.7527219800000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.6411974700000000,  0.3780363900000000,  0.5286190600000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.3588025300000000,  0.8780363900000000,  0.9713809400000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.3588025300000000,  0.6219636100000000,  0.4713809400000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.8043447300000000,  0.4985808400000000,  0.2633627800000000 ]
     mass: 15.999400
   - symbol: Si # 37
     coordinates: [  0.9002457200000000,  0.8651189300000000,  0.8100550800000000 ]
     mass: 28.085500
   - symbol: Si # 38
     coordinates: [  0.0997542800000000,  0.3651189300000000,  0.6899449200000000 ]
     mass: 28.085500
   - symbol: Si # 39
     coordinates: [  0.0997542800000000,  0.1348810700000000,  0.1899449200000000 ]
     mass: 28.085500
   - symbol: Si # 40
     coordinates: [  0.9002457200000000,  0.6348810700000000,  0.3100550800000000 ]
     mass: 28.085500
   - symbol: Si # 41
     coordinates: [  0.3335226200000000,  0.8765956000000000,  0.8171500800000000 ]
     mass: 28.085500
   - symbol: Si # 42
     coordinates: [  0.6664773800000000,  0.3765956000000000,  0.6828499200000000 ]
     mass: 28.085500
   - symbol: Si # 43
     coordinates: [  0.6664773800000000,  0.1234044000000000,  0.1828499200000000 ]
     mass: 28.085500
   - symbol: Si # 44
     coordinates: [  0.3335226200000000,  0.6234044000000000,  0.3171500800000000 ]
     mass: 28.085500
   - symbol: Ca # 45
     coordinates: [  0.1356785800000000,  0.0783694900000000,  0.6123600400000000 ]
     mass: 40.078000
   - symbol: Ca # 46
     coordinates: [  0.8643214200000000,  0.5783694900000000,  0.8876399600000000 ]
     mass: 40.078000
   - symbol: Ca # 47
     coordinates: [  0.8643214200000000,  0.9216305100000000,  0.3876399600000000 ]
     mass: 40.078000
   - symbol: Ca # 48
     coordinates: [  0.1356785800000000,  0.4216305100000000,  0.1123600400000000 ]
     mass: 40.078000
   - symbol: Ca # 49
     coordinates: [  0.6179416100000000,  0.6743131900000000,  0.5897657100000000 ]
     mass: 40.078000
   - symbol: Ca # 50
     coordinates: [  0.3820583900000000,  0.1743131900000000,  0.9102342900000000 ]
     mass: 40.078000
   - symbol: Ca # 51
     coordinates: [  0.3820583900000000,  0.3256868100000000,  0.4102342900000000 ]
     mass: 40.078000
   - symbol: Ca # 52
     coordinates: [  0.6179416100000000,  0.8256868100000000,  0.0897657100000000 ]
     mass: 40.078000
   - symbol: Ca # 53
     coordinates: [  0.1263914000000000,  0.6970339500000000,  0.6005950799999999 ]
     mass: 40.078000
   - symbol: Ca # 54
     coordinates: [  0.8736086000000000,  0.1970339500000000,  0.8994049200000001 ]
     mass: 40.078000
   - symbol: Ca # 55
     coordinates: [  0.8736086000000000,  0.3029660500000000,  0.3994049200000000 ]
     mass: 40.078000
   - symbol: Ca # 56
     coordinates: [  0.1263914000000000,  0.8029660500000000,  0.1005950800000000 ]
     mass: 40.078000
   - symbol: Zr # 57
     coordinates: [  0.6225743400000000,  0.4342523600000000,  0.1145416600000000 ]
     mass: 91.224000
   - symbol: Zr # 58
     coordinates: [  0.3774256600000000,  0.9342523600000000,  0.3854583400000000 ]
     mass: 91.224000
   - symbol: Zr # 59
     coordinates: [  0.3774256600000000,  0.5657476400000000,  0.8854583400000000 ]
     mass: 91.224000
   - symbol: Zr # 60
     coordinates: [  0.6225743400000000,  0.0657476400000000,  0.6145416600000000 ]
     mass: 91.224000
   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

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