Materials id 13758 / Nd4Re2O11 / P4_2/n (86)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P4_2/n (86) / P 4n -1n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13758-20180417.tar.lzma <./mp-13758-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13758/ <https://www.materialsproject.org/materials/mp-13758/>`_

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

.. image:: mp-13758-band.png

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

.. image:: mp-13758-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13758-tprops.png

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

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

::

   lattice:
   - [    12.6432858699999997,    -0.0000000100000000,     0.0000000000000000 ] # a
   - [     0.0000000100000000,    12.6432858699999997,    -0.0000000000000000 ] # b
   - [     0.0000000000000000,    -0.0000000000000000,     5.5939912800000000 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.7042221600000000,  0.5920717200000000,  0.0566305100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.9079282800000000,  0.2042221600000000,  0.5566305100000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.0920717200000000,  0.7957778400000000,  0.5566305100000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.2957778400000000,  0.4079282800000000,  0.0566305100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.7957778400000000,  0.9079282800000000,  0.4433694900000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.5920717200000000,  0.2957778400000000,  0.9433694900000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4079282800000000,  0.7042221600000000,  0.9433694900000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.2042221600000000,  0.0920717200000000,  0.4433694900000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3980067700000000,  0.0531212400000000,  0.2597276800000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.4468787600000000,  0.8980067700000000,  0.7597276800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.5531212400000000,  0.1019932300000000,  0.7597276800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6019932300000000,  0.9468787600000000,  0.2597276800000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.2067374900000000,  0.6203735300000000,  0.0385699600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.1019932300000000,  0.4468787600000000,  0.2402723200000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.9468787600000000,  0.3980067700000000,  0.7402723200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.8980067700000000,  0.5531212400000000,  0.2402723200000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.2932625100000000,  0.8796264700000000,  0.4614300400000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.6203735300000000,  0.7932625100000000,  0.9614300400000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.3796264700000000,  0.2067374900000000,  0.9614300400000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.7067374900000000,  0.1203735300000000,  0.4614300400000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.7802193600000000,  0.9421184200000000,  0.9556165900000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.5578815800000000,  0.2802193600000000,  0.4556165900000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.4421184200000000,  0.7197806400000000,  0.4556165900000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.2197806400000000,  0.0578815800000000,  0.9556165900000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.7197806400000000,  0.5578815800000000,  0.5443834100000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.9421184200000000,  0.2197806400000000,  0.0443834100000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0578815800000000,  0.7802193600000000,  0.0443834100000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.2802193600000000,  0.4421184200000000,  0.5443834100000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.7509060700000000,  0.1584007400000000,  0.9471925400000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.3415992600000000,  0.2509060700000000,  0.4471925400000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.6584007400000000,  0.7490939300000000,  0.4471925400000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.2490939300000000,  0.8415992600000000,  0.9471925400000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.7490939300000000,  0.3415992600000000,  0.5528074600000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.1584007400000000,  0.2490939300000000,  0.0528074600000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.8415992600000000,  0.7509060700000000,  0.0528074600000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.2509060700000000,  0.6584007400000000,  0.5528074600000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.7932625100000000,  0.3796264700000000,  0.0385699600000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.1203735300000000,  0.2932625100000000,  0.5385699600000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.8796264700000000,  0.7067374900000000,  0.5385699600000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.0531212400000000,  0.6019932300000000,  0.7402723200000000 ]
     mass: 15.999400
   - symbol: Nd # 45
     coordinates: [  0.9347210600000000,  0.8678809800000000,  0.7519197700000000 ]
     mass: 144.242000
   - symbol: Nd # 46
     coordinates: [  0.6321190200000000,  0.4347210600000000,  0.2519197700000000 ]
     mass: 144.242000
   - symbol: Nd # 47
     coordinates: [  0.3678809800000000,  0.5652789400000000,  0.2519197700000000 ]
     mass: 144.242000
   - symbol: Nd # 48
     coordinates: [  0.0652789400000000,  0.1321190200000000,  0.7519197700000000 ]
     mass: 144.242000
   - symbol: Nd # 49
     coordinates: [  0.5652789400000000,  0.6321190200000000,  0.7480802300000000 ]
     mass: 144.242000
   - symbol: Nd # 50
     coordinates: [  0.8678809800000000,  0.0652789400000000,  0.2480802300000000 ]
     mass: 144.242000
   - symbol: Nd # 51
     coordinates: [  0.1321190200000000,  0.9347210600000000,  0.2480802300000000 ]
     mass: 144.242000
   - symbol: Nd # 52
     coordinates: [  0.4347210600000000,  0.3678809800000000,  0.7480802300000000 ]
     mass: 144.242000
   - symbol: Nd # 53
     coordinates: [  0.3613086600000000,  0.0570575700000000,  0.6787279300000000 ]
     mass: 144.242000
   - symbol: Nd # 54
     coordinates: [  0.4429424300000000,  0.8613086599999999,  0.1787279300000000 ]
     mass: 144.242000
   - symbol: Nd # 55
     coordinates: [  0.5570575700000000,  0.1386913400000000,  0.1787279300000000 ]
     mass: 144.242000
   - symbol: Nd # 56
     coordinates: [  0.6386913400000001,  0.9429424300000000,  0.6787279300000000 ]
     mass: 144.242000
   - symbol: Nd # 57
     coordinates: [  0.1386913400000000,  0.4429424300000000,  0.8212720700000000 ]
     mass: 144.242000
   - symbol: Nd # 58
     coordinates: [  0.0570575700000000,  0.6386913400000001,  0.3212720700000000 ]
     mass: 144.242000
   - symbol: Nd # 59
     coordinates: [  0.9429424300000000,  0.3613086600000000,  0.3212720700000000 ]
     mass: 144.242000
   - symbol: Nd # 60
     coordinates: [  0.8613086599999999,  0.5570575700000000,  0.8212720700000000 ]
     mass: 144.242000
   - symbol: Re # 61
     coordinates: [  0.7741643300000000,  0.6632023200000000,  0.3195952200000000 ]
     mass: 186.207000
   - symbol: Re # 62
     coordinates: [  0.8367976800000000,  0.2741643300000000,  0.8195952200000000 ]
     mass: 186.207000
   - symbol: Re # 63
     coordinates: [  0.1632023200000000,  0.7258356700000000,  0.8195952200000000 ]
     mass: 186.207000
   - symbol: Re # 64
     coordinates: [  0.2258356700000000,  0.3367976800000000,  0.3195952200000000 ]
     mass: 186.207000
   - symbol: Re # 65
     coordinates: [  0.7258356700000000,  0.8367976800000000,  0.1804047800000000 ]
     mass: 186.207000
   - symbol: Re # 66
     coordinates: [  0.6632023200000000,  0.2258356700000000,  0.6804047800000000 ]
     mass: 186.207000
   - symbol: Re # 67
     coordinates: [  0.3367976800000000,  0.7741643300000000,  0.6804047800000000 ]
     mass: 186.207000
   - symbol: Re # 68
     coordinates: [  0.2741643300000000,  0.1632023200000000,  0.1804047800000000 ]
     mass: 186.207000
   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

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