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/ `_
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license