Materials id 14708 / Tm2Ge2O7 / P4_12_12 (92)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P4_12_12 (92) / P 4abw 2nw
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-14708-20180417.tar.lzma <./mp-14708-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14708/ `_
Phonon band structure
----------------------
.. image:: mp-14708-band.png
Phonon DOS
-----------
.. image:: mp-14708-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-14708-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 6.7219387499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.7219387499999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.2252760800000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8560729300000000, 0.3230193100000000, 0.9565192400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1439270700000000, 0.6769806900000001, 0.4565192400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3230193100000000, 0.8560729300000000, 0.0434807600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8230193099999999, 0.6439270700000000, 0.7065192400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1769806900000000, 0.3560729300000000, 0.2065192400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6439270700000000, 0.8230193099999999, 0.2934807600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3560729300000000, 0.1769806900000000, 0.7934807600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6769806900000001, 0.1439270700000000, 0.5434807600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6624713700000000, 0.9325670200000000, 0.9292081500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3375286300000000, 0.0674329800000000, 0.4292081500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9325670200000000, 0.6624713700000000, 0.0707918500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4325670200000000, 0.8375286300000000, 0.6792081500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5674329800000000, 0.1624713700000000, 0.1792081500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8375286300000000, 0.4325670200000000, 0.3207918500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1624713700000000, 0.5674329800000000, 0.8207918500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0674329800000000, 0.3375286300000000, 0.5707918500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8030856800000000, 0.1969143200000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3030856800000000, 0.3030856800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6969143200000000, 0.6969143200000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1969143200000000, 0.8030856800000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0794956900000000, 0.9632322300000000, 0.6203224100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5367677700000000, 0.5794956900000000, 0.8703224100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4632322300000000, 0.4205043100000000, 0.3703224100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5794956900000000, 0.5367677700000000, 0.1296775900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4205043100000000, 0.4632322300000000, 0.6296775900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9205043100000000, 0.0367677700000000, 0.1203224100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9632322300000000, 0.0794956900000000, 0.3796775900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0367677700000000, 0.9205043100000000, 0.8796775900000000 ]
mass: 15.999400
- symbol: Ge # 29
coordinates: [ 0.8505858400000000, 0.1010934200000000, 0.8826356500000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.1494141600000000, 0.8989065800000000, 0.3826356500000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.1010934200000000, 0.8505858400000000, 0.1173643500000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.6010934200000000, 0.6494141600000000, 0.6326356500000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.3989065800000000, 0.3505858400000000, 0.1326356500000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.6494141600000000, 0.6010934200000000, 0.3673643500000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.3505858400000000, 0.3989065800000000, 0.8673643500000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.8989065800000000, 0.1494141600000000, 0.6173643500000000 ]
mass: 72.640000
- symbol: Tm # 37
coordinates: [ 0.6441338000000000, 0.1282154200000000, 0.3640264000000000 ]
mass: 168.934210
- symbol: Tm # 38
coordinates: [ 0.3558662000000000, 0.8717845800000000, 0.8640264000000000 ]
mass: 168.934210
- symbol: Tm # 39
coordinates: [ 0.1282154200000000, 0.6441338000000000, 0.6359736000000000 ]
mass: 168.934210
- symbol: Tm # 40
coordinates: [ 0.6282154200000000, 0.8558662000000000, 0.1140264000000000 ]
mass: 168.934210
- symbol: Tm # 41
coordinates: [ 0.3717845800000000, 0.1441338000000000, 0.6140264000000000 ]
mass: 168.934210
- symbol: Tm # 42
coordinates: [ 0.8558662000000000, 0.6282154200000000, 0.8859736000000000 ]
mass: 168.934210
- symbol: Tm # 43
coordinates: [ 0.1441338000000000, 0.3717845800000000, 0.3859736000000000 ]
mass: 168.934210
- symbol: Tm # 44
coordinates: [ 0.8717845800000000, 0.3558662000000000, 0.1359736000000000 ]
mass: 168.934210
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