Materials id 10499 / LiZr2(PO4)3 / 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-10499-20180417.tar.lzma <./mp-10499-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-10499/ <https://www.materialsproject.org/materials/mp-10499/>`_

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

.. image:: mp-10499-band.png

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

.. image:: mp-10499-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-10499-tprops.png

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

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

::

   lattice:
   - [     8.8613919299999999,     0.0000000000000000,     0.0106032800000000 ] # a
   - [     0.0000000000000000,     8.9721941300000001,     0.0000000000000000 ] # b
   - [    -8.6973922500000000,     0.0000000000000000,    12.4162304999999993 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.9689710400000000,  0.7756990300000000,  0.6783479400000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.0310289600000000,  0.2756990300000000,  0.8216520600000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.0310289600000000,  0.2243009700000000,  0.3216520600000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.9689710400000000,  0.7243009700000000,  0.1783479400000000 ]
     mass: 6.941000
   - symbol: O  # 5
     coordinates: [  0.7066968400000000,  0.2116671200000000,  0.3320943700000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.4413514500000000,  0.3542115900000000,  0.0630143600000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.5586485500000000,  0.8542115900000000,  0.4369856400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.5586485500000000,  0.6457884100000000,  0.9369856400000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.4413514500000000,  0.1457884100000000,  0.5630143600000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5947014400000000,  0.4772819900000000,  0.2742363100000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4052985600000000,  0.9772819900000000,  0.2257636900000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.4052985600000000,  0.5227180100000000,  0.7257636900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7973021800000000,  0.8944547800000000,  0.3545261800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.7973021800000000,  0.6055452200000000,  0.8545261800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2026978200000000,  0.1055452200000000,  0.6454738200000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.5169389100000000,  0.6669297900000000,  0.0886364100000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.4830610900000000,  0.1669297900000000,  0.4113635900000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.4830610900000000,  0.3330702100000000,  0.9113635900000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.5169389100000000,  0.8330702100000000,  0.5886364100000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.2933031600000000,  0.7116671200000000,  0.1679056300000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.5947014400000000,  0.0227180100000000,  0.7742363100000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2026978200000000,  0.3944547800000000,  0.1454738200000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.7066968400000000,  0.2883328800000000,  0.8320943700000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.2933031600000000,  0.7883328800000000,  0.6679056300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.1794908200000000,  0.5821370900000000,  0.5306708800000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8205091799999999,  0.0821370900000000,  0.9693291200000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8205091799999999,  0.4178629100000000,  0.4693291200000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1794908200000000,  0.9178629100000000,  0.0306708800000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.0015437800000000,  0.7468417400000000,  0.3203480300000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.9984562200000000,  0.2468417400000000,  0.1796519700000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.9984562200000000,  0.2531582600000000,  0.6796519700000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.0015437800000000,  0.7531582600000000,  0.8203480300000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.3896285400000000,  0.6377133699999999,  0.4432142200000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.6103714600000000,  0.1377133700000000,  0.0567857800000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.1401863000000000,  0.5566978800000000,  0.9653863200000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.3896285400000000,  0.8622866300000001,  0.9432142200000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.9192601900000000,  0.4036445800000000,  0.3436420600000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.0807398100000000,  0.9036445800000000,  0.1563579400000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.0807398100000000,  0.5963554200000000,  0.6563579400000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.9192601900000000,  0.0963554200000000,  0.8436420600000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.0559836800000000,  0.5201952000000000,  0.2271567600000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.9440163200000000,  0.0201952000000000,  0.2728432400000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.9440163200000000,  0.4798048000000000,  0.7728432400000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.0559836800000000,  0.9798048000000000,  0.7271567600000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.2667539500000000,  0.3356178300000000,  0.4190402500000000 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.7332460500000000,  0.8356178300000000,  0.0809597500000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.7332460500000000,  0.6643821700000000,  0.5809597500000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.2667539500000000,  0.1643821700000000,  0.9190402500000000 ]
     mass: 15.999400
   - symbol: O  # 49
     coordinates: [  0.1401863000000000,  0.9433021200000000,  0.4653863200000000 ]
     mass: 15.999400
   - symbol: O  # 50
     coordinates: [  0.8598137000000000,  0.4433021200000000,  0.0346136800000000 ]
     mass: 15.999400
   - symbol: O  # 51
     coordinates: [  0.8598137000000000,  0.0566978800000000,  0.5346136800000000 ]
     mass: 15.999400
   - symbol: O  # 52
     coordinates: [  0.6103714600000000,  0.3622866300000000,  0.5567857800000000 ]
     mass: 15.999400
   - symbol: P  # 53
     coordinates: [  0.5470498900000000,  0.7506329000000000,  0.0122358600000000 ]
     mass: 30.973762
   - symbol: P  # 54
     coordinates: [  0.4529501100000000,  0.2506329000000000,  0.4877641400000000 ]
     mass: 30.973762
   - symbol: P  # 55
     coordinates: [  0.5470498900000000,  0.7493671000000000,  0.5122358600000000 ]
     mass: 30.973762
   - symbol: P  # 56
     coordinates: [  0.2432584100000000,  0.8773077300000000,  0.1463369300000000 ]
     mass: 30.973762
   - symbol: P  # 57
     coordinates: [  0.7567415900000000,  0.3773077300000000,  0.3536630700000000 ]
     mass: 30.973762
   - symbol: P  # 58
     coordinates: [  0.7567415900000000,  0.1226922700000000,  0.8536630700000000 ]
     mass: 30.973762
   - symbol: P  # 59
     coordinates: [  0.2432584100000000,  0.6226922700000000,  0.6463369300000000 ]
     mass: 30.973762
   - symbol: P  # 60
     coordinates: [  0.9701734200000000,  0.5991828500000000,  0.8551185100000001 ]
     mass: 30.973762
   - symbol: P  # 61
     coordinates: [  0.0298265800000000,  0.0991828500000000,  0.6448814899999999 ]
     mass: 30.973762
   - symbol: P  # 62
     coordinates: [  0.0298265800000000,  0.4008171500000000,  0.1448814900000000 ]
     mass: 30.973762
   - symbol: P  # 63
     coordinates: [  0.9701734200000000,  0.9008171500000000,  0.3551185100000000 ]
     mass: 30.973762
   - symbol: P  # 64
     coordinates: [  0.4529501100000000,  0.2493671000000000,  0.9877641400000000 ]
     mass: 30.973762
   - symbol: Zr # 65
     coordinates: [  0.1437952500000000,  0.5452432300000000,  0.3893051000000000 ]
     mass: 91.224000
   - symbol: Zr # 66
     coordinates: [  0.3706595500000000,  0.5249030600000000,  0.1218234800000000 ]
     mass: 91.224000
   - symbol: Zr # 67
     coordinates: [  0.6293404500000001,  0.0249030600000000,  0.3781765200000000 ]
     mass: 91.224000
   - symbol: Zr # 68
     coordinates: [  0.6293404500000001,  0.4750969400000000,  0.8781765200000000 ]
     mass: 91.224000
   - symbol: Zr # 69
     coordinates: [  0.3706595500000000,  0.9750969400000000,  0.6218234800000000 ]
     mass: 91.224000
   - symbol: Zr # 70
     coordinates: [  0.1437952500000000,  0.9547567700000000,  0.8893051000000000 ]
     mass: 91.224000
   - symbol: Zr # 71
     coordinates: [  0.8562047500000000,  0.4547567700000000,  0.6106949000000000 ]
     mass: 91.224000
   - symbol: Zr # 72
     coordinates: [  0.8562047500000000,  0.0452432300000000,  0.1106949000000000 ]
     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
   - 61
   - 62
   - 63
   - 64
   - 65
   - 66
   - 67
   - 68
   - 69
   - 70
   - 71
   - 72

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