Materials id 16690 / K2NdP2S7 / 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-16690-20180417.tar.lzma <./mp-16690-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-16690/ `_
Phonon band structure
----------------------
.. image:: mp-16690-band.png
Phonon DOS
-----------
.. image:: mp-16690-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-16690-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 9.0310053799999999, 0.0000000000000000, 0.0901882200000000 ] # a
- [ 0.0000000000000000, 6.8213801099999998, 0.0000000000000000 ] # b
- [ -6.8775368099999996, 0.0000000000000000, 19.5496626199999994 ] # c
points:
- symbol: P # 1
coordinates: [ 0.9620321900000000, 0.0106867900000000, 0.0453297500000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.0379678100000000, 0.9893132100000001, 0.9546702500000001 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.9620321900000000, 0.4893132100000000, 0.5453297499999999 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.0379678100000000, 0.5106867899999999, 0.4546702500000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.5699716900000000, 0.5142030900000000, 0.1694003500000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.4300283100000000, 0.0142030900000000, 0.3305996500000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.4300283100000000, 0.4857969100000000, 0.8305996500000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.5699716900000000, 0.9857969100000000, 0.6694003500000000 ]
mass: 30.973762
- symbol: S # 9
coordinates: [ 0.2718796800000000, 0.9644114800000000, 0.9936805600000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.7281203200000000, 0.4644114800000000, 0.5063194400000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.7281203200000000, 0.0355885200000000, 0.0063194400000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.2718796800000000, 0.5355885200000000, 0.4936805600000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.9235961300000000, 0.7458194400000000, 0.4017545600000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0764038700000000, 0.2458194400000000, 0.0982454400000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.0764038700000000, 0.2541805600000000, 0.5982454400000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.9235961300000000, 0.7541805600000000, 0.9017545600000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.0446817400000000, 0.7642349600000000, 0.1005587100000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0446817400000000, 0.7357650400000000, 0.6005587100000001 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.9553182600000000, 0.2642349600000000, 0.3994412900000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.9553182600000000, 0.2357650400000000, 0.8994412899999999 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.4882104000000000, 0.7257367100000000, 0.8922592000000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5117896000000000, 0.2257367100000000, 0.6077408000000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.5117896000000000, 0.2742632900000000, 0.1077408000000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.4882104000000000, 0.7742632900000000, 0.3922592000000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.5656405799999999, 0.7541498200000000, 0.6068406200000001 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.4343594200000000, 0.2541498200000000, 0.8931593799999999 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.4343594200000000, 0.2458501800000000, 0.3931593800000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.5656405799999999, 0.7458501800000000, 0.1068406200000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.2145666300000000, 0.9788038600000000, 0.2593818600000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.7854333700000000, 0.4788038600000000, 0.2406181400000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.7854333700000000, 0.0211961400000000, 0.7406181400000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.2145666300000000, 0.5211961400000000, 0.7593818600000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.4159247500000000, 0.9180665700000000, 0.7210631100000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5840752500000000, 0.4180665700000000, 0.7789368900000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.5840752500000000, 0.0819334300000000, 0.2789368900000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.4159247500000000, 0.5819334300000000, 0.2210631100000000 ]
mass: 32.065000
- symbol: K # 37
coordinates: [ 0.7535395200000000, 0.5098698300000000, 0.0101878000000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.2464604800000000, 0.0098698300000000, 0.4898122000000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.2464604800000000, 0.4901301700000000, 0.9898122000000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.7535395200000000, 0.9901301700000000, 0.5101878000000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.1611514200000000, 0.9647904800000000, 0.8111860200000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.8388485800000000, 0.4647904800000000, 0.6888139800000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.8388485800000000, 0.0352095200000000, 0.1888139800000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.1611514200000000, 0.5352095200000000, 0.3111860200000000 ]
mass: 39.098300
- symbol: Nd # 45
coordinates: [ 0.3417580300000000, 0.5309651200000000, 0.6500519200000000 ]
mass: 144.242000
- symbol: Nd # 46
coordinates: [ 0.6582419700000000, 0.0309651200000000, 0.8499480800000000 ]
mass: 144.242000
- symbol: Nd # 47
coordinates: [ 0.6582419700000000, 0.4690348800000000, 0.3499480800000000 ]
mass: 144.242000
- symbol: Nd # 48
coordinates: [ 0.3417580300000000, 0.9690348800000000, 0.1500519200000000 ]
mass: 144.242000
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
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