Materials id 17100 / In2P2O7 / 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-17100-20180417.tar.lzma <./mp-17100-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-17100/ `_
Phonon band structure
----------------------
.. image:: mp-17100-band.png
Phonon DOS
-----------
.. image:: mp-17100-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-17100-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 7.5079789400000001, 0.0000000000000000, -0.0105567300000000 ] # a
- [ 0.0000000000000000, 10.5051949100000002, 0.0000000000000000 ] # b
- [ -2.3925398900000001, 0.0000000000000000, 8.1579318000000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1854817800000000, 0.3938096900000000, 0.9778729100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8145182200000000, 0.8938096900000000, 0.5221270900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8145182200000000, 0.6061903100000000, 0.0221270900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1854817800000000, 0.1061903100000000, 0.4778729100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8664028600000000, 0.4192726500000000, 0.7663126300000001 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1335971400000000, 0.9192726500000000, 0.7336873699999999 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1335971400000000, 0.5807273500000000, 0.2336873700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8664028600000000, 0.0807273500000000, 0.2663126300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1595528600000000, 0.4275127400000000, 0.6811813000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8404471400000000, 0.9275127399999999, 0.8188187000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8404471400000000, 0.5724872600000001, 0.3188187000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1595528600000000, 0.0724872600000000, 0.1811813000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4288051700000000, 0.2693700600000000, 0.7514641100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5711948300000000, 0.7693700600000000, 0.7485358900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5711948300000000, 0.7306299400000000, 0.2485358900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4288051700000000, 0.2306299400000000, 0.2514641100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3685645800000000, 0.0934817800000000, 0.9976389100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6314354200000000, 0.5934817800000000, 0.5023610900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6314354200000000, 0.9065182200000000, 0.0023610900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3685645800000000, 0.4065182200000000, 0.4976389100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0414995800000000, 0.2191037700000000, 0.7668159300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9585004200000000, 0.7191037700000000, 0.7331840700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9585004200000000, 0.7808962300000000, 0.2331840700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0414995800000000, 0.2808962300000000, 0.2668159300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5105513600000000, 0.0047553300000000, 0.7184984700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4894486400000000, 0.5047553299999999, 0.7815015300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4894486400000000, 0.9952446700000001, 0.2815015300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5105513600000000, 0.4952446700000000, 0.2184984700000000 ]
mass: 15.999400
- symbol: P # 29
coordinates: [ 0.0603871900000000, 0.3615891600000000, 0.8080774100000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.9396128100000000, 0.8615891600000000, 0.6919225900000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.9396128100000000, 0.6384108400000000, 0.1919225900000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.0603871900000000, 0.1384108400000000, 0.3080774100000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.3690271300000000, 0.4010402300000000, 0.6740911800000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.6309728700000000, 0.9010402300000000, 0.8259088200000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.6309728700000000, 0.5989597700000000, 0.3259088200000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.3690271300000000, 0.0989597700000000, 0.1740911800000000 ]
mass: 30.973762
- symbol: In # 37
coordinates: [ 0.6666427900000000, 0.3222442500000000, 0.0628510400000000 ]
mass: 114.818000
- symbol: In # 38
coordinates: [ 0.3333572100000000, 0.8222442500000000, 0.4371489600000000 ]
mass: 114.818000
- symbol: In # 39
coordinates: [ 0.3333572100000000, 0.6777557500000000, 0.9371489600000000 ]
mass: 114.818000
- symbol: In # 40
coordinates: [ 0.6666427900000000, 0.1777557500000000, 0.5628510400000000 ]
mass: 114.818000
- symbol: In # 41
coordinates: [ 0.2613304400000000, 0.4008122700000000, 0.2404025200000000 ]
mass: 114.818000
- symbol: In # 42
coordinates: [ 0.7386695599999999, 0.9008122700000000, 0.2595974800000000 ]
mass: 114.818000
- symbol: In # 43
coordinates: [ 0.7386695599999999, 0.5991877300000000, 0.7595974800000000 ]
mass: 114.818000
- symbol: In # 44
coordinates: [ 0.2613304400000000, 0.0991877300000000, 0.7404025200000000 ]
mass: 114.818000
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
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