Materials id 3928 / Na5P3O10 / C2/c (15)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-3928-20180417.tar.lzma <./mp-3928-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3928/ `_
Phonon band structure
----------------------
.. image:: mp-3928-band.png
Phonon DOS
-----------
.. image:: mp-3928-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-3928-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 16.0074399800000009, 0.0000000000000000, 0.0649969800000000 ] # a
- [ 0.0000000000000000, 5.2299083199999998, 0.0000000000000000 ] # b
- [ -0.6387428900000000, 0.0000000000000000, 11.2258332900000006 ] # c
points:
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
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mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3818886100000000, 0.5928230100000000, 0.9807078100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1181113900000000, 0.0928230100000000, 0.5192921900000000 ]
mass: 15.999400
- symbol: O # 6
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mass: 15.999400
- symbol: O # 7
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- symbol: O # 8
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- symbol: O # 10
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- symbol: O # 11
coordinates: [ 0.0664616800000000, 0.1028664700000000, 0.3062647300000000 ]
mass: 15.999400
- symbol: O # 12
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mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4335383200000000, 0.3971335300000000, 0.6937352700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0664616800000000, 0.8971335300000000, 0.8062647300000000 ]
mass: 15.999400
- symbol: O # 15
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mass: 15.999400
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- symbol: O # 18
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- symbol: O # 20
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- symbol: O # 23
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- symbol: O # 25
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- symbol: O # 26
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- symbol: O # 27
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- symbol: O # 28
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coordinates: [ 0.9612120000000000, 0.5456932300000000, 0.8479374400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5387880000000000, 0.0456932300000000, 0.6520625600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5664616800000000, 0.6028664700000000, 0.3062647300000000 ]
mass: 15.999400
- symbol: O # 32
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- symbol: O # 33
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mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5664616800000000, 0.3971335300000000, 0.8062647300000000 ]
mass: 15.999400
- symbol: O # 35
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mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8495611100000000, 0.4879162300000000, 0.1076363000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8495611100000000, 0.5120837700000000, 0.6076363000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6504388900000000, 0.0120837700000000, 0.8923637000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6504388900000000, 0.9879162300000000, 0.3923637000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7804032600000000, 0.9472067600000000, 0.6472179900000000 ]
mass: 15.999400
- symbol: Na # 41
coordinates: [ 0.4609938900000000, 0.2389963900000000, 0.0388731200000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.4609938900000000, 0.7610036100000001, 0.5388731200000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.0390061100000000, 0.2610036100000000, 0.9611268800000000 ]
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- symbol: Na # 44
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- symbol: Na # 45
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mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.3408836200000000, 0.7677303599999999, 0.7923363000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
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- symbol: Na # 48
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.1591163800000000, 0.2677303600000000, 0.7076637000000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.0390061100000000, 0.7389963899999999, 0.4611268800000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.9609938900000000, 0.7389963899999999, 0.0388731200000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.9609938900000000, 0.2610036100000000, 0.5388731200000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.5390061100000000, 0.7610036100000001, 0.9611268800000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.6591163799999999, 0.2322696400000000, 0.2076637000000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.8408836200000001, 0.7322696400000001, 0.2923363000000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.8408836200000001, 0.2677303600000000, 0.7923363000000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
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- symbol: Na # 58
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
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- symbol: Na # 59
coordinates: [ 0.6591163799999999, 0.7677303599999999, 0.7076637000000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5390061100000000, 0.2389963900000000, 0.4611268800000000 ]
mass: 22.989769
- symbol: P # 61
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mass: 30.973762
- symbol: P # 62
coordinates: [ 0.3534500600000000, 0.3020748800000000, 0.5988974200000000 ]
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- symbol: P # 63
coordinates: [ 0.3534500600000000, 0.6979251200000000, 0.0988974200000000 ]
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coordinates: [ 0.1465499400000000, 0.1979251200000000, 0.4011025800000000 ]
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coordinates: [ 0.0000000000000000, 0.6946996400000000, 0.7500000000000000 ]
mass: 30.973762
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- symbol: P # 67
coordinates: [ 0.6465499400000000, 0.3020748800000000, 0.9011025800000000 ]
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- symbol: P # 72
coordinates: [ 0.5000000000000000, 0.8053003600000000, 0.2500000000000000 ]
mass: 30.973762
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license