Materials id 18130 / Nd2Si2O7 / 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-18130-20180417.tar.lzma <./mp-18130-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18130/ <https://www.materialsproject.org/materials/mp-18130/>`_

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

.. image:: mp-18130-band.png

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

.. image:: mp-18130-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18130-tprops.png

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

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

::

   lattice:
   - [     6.6450256000000003,     0.0000000000000000,     0.0570574500000000 ] # a
   - [     0.0000000000000000,     6.7030992800000000,     0.0000000000000000 ] # b
   - [    -4.0313261499999999,     0.0000000000000000,    12.0446927099999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.8385457700000000,  0.8900244800000000,  0.5355857000000001 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.1614542300000000,  0.3900244800000000,  0.9644142999999999 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.1614542300000000,  0.1099755200000000,  0.4644143000000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.8385457700000000,  0.6099755200000000,  0.0355857000000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.6995989300000000,  0.1710069400000000,  0.3429043100000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.3004010700000000,  0.6710069400000001,  0.1570956900000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.3004010700000000,  0.8289930599999999,  0.6570956900000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.6995989300000000,  0.3289930600000000,  0.8429043100000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.3792026600000000,  0.4182210500000000,  0.3433410200000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.6207973400000000,  0.9182210500000000,  0.1566589800000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.6207973400000000,  0.5817789500000000,  0.6566589800000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.3792026600000000,  0.0817789500000000,  0.8433410200000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.7088139100000000,  0.0006973800000000,  0.7097806200000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.2911860900000000,  0.5006973800000000,  0.7902193800000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.2911860900000000,  0.9993026200000000,  0.2902193800000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.7088139100000000,  0.4993026200000000,  0.2097806200000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.5954531800000000,  0.2870470700000000,  0.0304308800000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.4045468200000000,  0.7870470700000000,  0.4695691200000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.4045468200000000,  0.7129529300000000,  0.9695691200000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.5954531800000000,  0.2129529300000000,  0.5304308800000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.7781540800000000,  0.9923788600000000,  0.9514164700000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.2218459200000000,  0.4923788600000000,  0.5485835300000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.2218459200000000,  0.0076211400000000,  0.0485835300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.7781540800000000,  0.5076211400000000,  0.4514164700000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.9980942600000000,  0.2816661800000000,  0.1655229100000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.0019057400000000,  0.7816661800000000,  0.3344770900000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.0019057400000000,  0.7183338200000000,  0.8344770900000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.9980942600000000,  0.2183338200000000,  0.6655229100000000 ]
     mass: 15.999400
   - symbol: Si # 29
     coordinates: [  0.7938631200000000,  0.0723438500000000,  0.6078110400000000 ]
     mass: 28.085500
   - symbol: Si # 30
     coordinates: [  0.2061368800000000,  0.5723438500000000,  0.8921889600000000 ]
     mass: 28.085500
   - symbol: Si # 31
     coordinates: [  0.2061368800000000,  0.9276561500000000,  0.3921889600000000 ]
     mass: 28.085500
   - symbol: Si # 32
     coordinates: [  0.7938631200000000,  0.4276561500000000,  0.1078110400000000 ]
     mass: 28.085500
   - symbol: Si # 33
     coordinates: [  0.6044963500000000,  0.3246730900000000,  0.4148798800000000 ]
     mass: 28.085500
   - symbol: Si # 34
     coordinates: [  0.3955036500000000,  0.8246730900000000,  0.0851201200000000 ]
     mass: 28.085500
   - symbol: Si # 35
     coordinates: [  0.3955036500000000,  0.6753269100000000,  0.5851201200000000 ]
     mass: 28.085500
   - symbol: Si # 36
     coordinates: [  0.6044963500000000,  0.1753269100000000,  0.9148798800000000 ]
     mass: 28.085500
   - symbol: Nd # 37
     coordinates: [  0.3603212500000000,  0.1877144600000000,  0.6583264400000000 ]
     mass: 144.242000
   - symbol: Nd # 38
     coordinates: [  0.6396787500000000,  0.6877144600000000,  0.8416735600000000 ]
     mass: 144.242000
   - symbol: Nd # 39
     coordinates: [  0.6396787500000000,  0.8122855400000000,  0.3416735600000000 ]
     mass: 144.242000
   - symbol: Nd # 40
     coordinates: [  0.3603212500000000,  0.3122855400000000,  0.1583264400000000 ]
     mass: 144.242000
   - symbol: Nd # 41
     coordinates: [  0.0297580800000000,  0.3944101200000000,  0.3607286000000000 ]
     mass: 144.242000
   - symbol: Nd # 42
     coordinates: [  0.9702419200000000,  0.8944101200000000,  0.1392714000000000 ]
     mass: 144.242000
   - symbol: Nd # 43
     coordinates: [  0.9702419200000000,  0.6055898800000000,  0.6392714000000000 ]
     mass: 144.242000
   - symbol: Nd # 44
     coordinates: [  0.0297580800000000,  0.1055898800000000,  0.8607286000000000 ]
     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

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