Materials id 13791 / BaNaNd(SiO3)3 / P2_12_12_1 (19)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-13791-20180417.tar.lzma <./mp-13791-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13791/ <https://www.materialsproject.org/materials/mp-13791/>`_

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

.. image:: mp-13791-band.png

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

.. image:: mp-13791-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13791-tprops.png

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

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

::

   lattice:
   - [     5.6712252699999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    11.5045086100000002,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    12.6121166999999996 ] # c
   points:
   - symbol: O  # 1
     coordinates: [  0.1427565300000000,  0.9406498700000000,  0.3263762300000000 ]
     mass: 15.999400
   - symbol: O  # 2
     coordinates: [  0.6427565300000000,  0.5593501300000000,  0.6736237700000000 ]
     mass: 15.999400
   - symbol: O  # 3
     coordinates: [  0.8572434700000000,  0.4406498700000000,  0.1736237700000000 ]
     mass: 15.999400
   - symbol: O  # 4
     coordinates: [  0.3572434700000000,  0.0593501300000000,  0.8263762300000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3466842600000000,  0.6850186400000000,  0.8771910600000000 ]
     mass: 15.999400
   - symbol: O  # 6
     coordinates: [  0.8466842600000000,  0.8149813600000000,  0.1228089400000000 ]
     mass: 15.999400
   - symbol: O  # 7
     coordinates: [  0.6533157400000000,  0.1850186400000000,  0.6228089400000000 ]
     mass: 15.999400
   - symbol: O  # 8
     coordinates: [  0.1533157400000000,  0.3149813600000000,  0.3771910600000000 ]
     mass: 15.999400
   - symbol: O  # 9
     coordinates: [  0.5065112400000000,  0.5032138500000000,  0.0355775800000000 ]
     mass: 15.999400
   - symbol: O  # 10
     coordinates: [  0.0065112400000000,  0.9967861500000000,  0.9644224200000000 ]
     mass: 15.999400
   - symbol: O  # 11
     coordinates: [  0.4934887600000000,  0.0032138500000000,  0.4644224200000000 ]
     mass: 15.999400
   - symbol: O  # 12
     coordinates: [  0.9934887600000000,  0.4967861500000000,  0.5355775800000000 ]
     mass: 15.999400
   - symbol: O  # 13
     coordinates: [  0.3935981200000000,  0.7766102800000000,  0.4273402700000000 ]
     mass: 15.999400
   - symbol: O  # 14
     coordinates: [  0.8935981200000001,  0.7233897200000000,  0.5726597300000000 ]
     mass: 15.999400
   - symbol: O  # 15
     coordinates: [  0.0963063200000000,  0.8212689600000000,  0.7414688000000000 ]
     mass: 15.999400
   - symbol: O  # 16
     coordinates: [  0.6064018799999999,  0.2766102800000000,  0.0726597300000000 ]
     mass: 15.999400
   - symbol: O  # 17
     coordinates: [  0.3725969100000000,  0.8088453700000000,  0.1123057600000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.8725969099999999,  0.6911546300000000,  0.8876942400000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.6274030900000001,  0.3088453700000000,  0.3876942400000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1274030900000000,  0.1911546300000000,  0.6123057600000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.0979701600000000,  0.5958013900000000,  0.7186795100000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.5979701600000000,  0.9041986100000000,  0.2813204900000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.9020298400000000,  0.0958013900000000,  0.7813204900000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.4020298400000000,  0.4041986100000000,  0.2186795100000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.3593916200000000,  0.3739298800000000,  0.8142422100000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.8593916200000000,  0.1260701200000000,  0.1857577900000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.6406083800000000,  0.8739298800000000,  0.6857577900000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.1406083800000000,  0.6260701200000000,  0.3142422100000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.9679502200000000,  0.4444201800000000,  0.9303532700000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.4679502200000000,  0.0555798200000000,  0.0696467300000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.0320497800000000,  0.9444201800000001,  0.5696467300000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.5320497800000000,  0.5555798199999999,  0.4303532700000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.4036936800000000,  0.1787310400000000,  0.2414688000000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.9036936800000001,  0.3212689600000000,  0.7585312000000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.5963063199999999,  0.6787310400000000,  0.2585312000000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.1064018800000000,  0.2233897200000000,  0.9273402700000000 ]
     mass: 15.999400
   - symbol: Na # 37
     coordinates: [  0.0710631000000000,  0.2857084100000000,  0.1063433900000000 ]
     mass: 22.989769
   - symbol: Na # 38
     coordinates: [  0.5710631000000000,  0.2142915900000000,  0.8936566100000000 ]
     mass: 22.989769
   - symbol: Na # 39
     coordinates: [  0.4289369000000000,  0.7142915900000000,  0.6063433900000000 ]
     mass: 22.989769
   - symbol: Na # 40
     coordinates: [  0.9289369000000000,  0.7857084100000000,  0.3936566100000000 ]
     mass: 22.989769
   - symbol: Si # 41
     coordinates: [  0.1026646600000000,  0.0873400000000000,  0.8781858600000000 ]
     mass: 28.085500
   - symbol: Si # 42
     coordinates: [  0.6030747500000000,  0.8016397100000000,  0.1872031000000000 ]
     mass: 28.085500
   - symbol: Si # 43
     coordinates: [  0.8969252500000000,  0.1983602900000000,  0.6872031000000000 ]
     mass: 28.085500
   - symbol: Si # 44
     coordinates: [  0.1030747500000000,  0.6983602900000000,  0.8127969000000000 ]
     mass: 28.085500
   - symbol: Si # 45
     coordinates: [  0.4042428300000000,  0.6511724900000000,  0.3572033200000000 ]
     mass: 28.085500
   - symbol: Si # 46
     coordinates: [  0.9042428300000001,  0.8488275100000000,  0.6427966800000000 ]
     mass: 28.085500
   - symbol: Si # 47
     coordinates: [  0.5957571699999999,  0.1511724900000000,  0.1427966800000000 ]
     mass: 28.085500
   - symbol: Si # 48
     coordinates: [  0.0957571700000000,  0.3488275100000000,  0.8572033200000000 ]
     mass: 28.085500
   - symbol: Si # 49
     coordinates: [  0.3973353400000000,  0.9126600000000000,  0.3781858600000000 ]
     mass: 28.085500
   - symbol: Si # 50
     coordinates: [  0.8973353400000000,  0.5873400000000000,  0.6218141400000000 ]
     mass: 28.085500
   - symbol: Si # 51
     coordinates: [  0.3969252500000000,  0.3016397100000000,  0.3127969000000000 ]
     mass: 28.085500
   - symbol: Si # 52
     coordinates: [  0.6026646600000000,  0.4126600000000000,  0.1218141400000000 ]
     mass: 28.085500
   - symbol: Ba # 53
     coordinates: [  0.1032758300000000,  0.6176631800000000,  0.0785483200000000 ]
     mass: 137.327000
   - symbol: Ba # 54
     coordinates: [  0.6032758300000000,  0.8823368200000000,  0.9214516800000000 ]
     mass: 137.327000
   - symbol: Ba # 55
     coordinates: [  0.8967241700000000,  0.1176631800000000,  0.4214516800000000 ]
     mass: 137.327000
   - symbol: Ba # 56
     coordinates: [  0.3967241700000000,  0.3823368200000000,  0.5785483200000000 ]
     mass: 137.327000
   - symbol: Nd # 57
     coordinates: [  0.3831469500000000,  0.0287512900000000,  0.6411610300000000 ]
     mass: 144.242000
   - symbol: Nd # 58
     coordinates: [  0.8831469500000000,  0.4712487100000000,  0.3588389700000000 ]
     mass: 144.242000
   - symbol: Nd # 59
     coordinates: [  0.6168530500000000,  0.5287512900000000,  0.8588389700000000 ]
     mass: 144.242000
   - symbol: Nd # 60
     coordinates: [  0.1168530500000000,  0.9712487100000000,  0.1411610300000000 ]
     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
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56
   - 57
   - 58
   - 59
   - 60

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