Materials id 18421 / Ba2Ga2S5 / C2/c (15)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-18421-20180417.tar.lzma <./mp-18421-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18421/ <https://www.materialsproject.org/materials/mp-18421/>`_

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

.. image:: mp-18421-band.png

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

.. image:: mp-18421-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-18421-tprops.png

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

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

::

   lattice:
   - [    15.4830068300000008,     0.0000000000000000,    -0.0542517400000000 ] # a
   - [     0.0000000000000000,    14.5528996500000005,     0.0000000000000000 ] # b
   - [    -2.2904270699999998,     0.0000000000000000,     8.1786275600000007 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.5000000000000000,  0.5281803900000001,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.5000000000000000,  0.4718196100000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.6774714200000000,  0.2871739300000000,  0.7747241200000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.3225285800000000,  0.2871739300000000,  0.7252758800000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.3225285800000000,  0.7128260700000000,  0.2252758800000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.6774714200000000,  0.7128260700000000,  0.2747241200000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.6419621400000000,  0.1228473800000000,  0.4584083900000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.3580378600000000,  0.1228473800000000,  0.0415916100000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.3580378600000000,  0.8771526200000000,  0.5415916100000000 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.6419621400000000,  0.8771526200000000,  0.9584083900000000 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.2082116000000000,  0.9571003800000000,  0.0977419600000000 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.7917883999999999,  0.9571003800000000,  0.4022580400000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.7917883999999999,  0.0428996200000000,  0.9022580400000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.2082116000000000,  0.0428996200000000,  0.5977419600000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.4607911800000000,  0.2758248300000000,  0.4418346100000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.5392088200000000,  0.2758248300000000,  0.0581653900000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.5000000000000000,  0.0928165900000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.5000000000000000,  0.9071834100000000,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.4607911800000000,  0.7241751700000000,  0.9418346100000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.5392088200000000,  0.7241751700000000,  0.5581653900000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.0000000000000000,  0.0281803900000000,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.0000000000000000,  0.9718196099999999,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.1774714200000000,  0.7871739300000000,  0.7747241200000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.8225285800000000,  0.7871739300000000,  0.7252758800000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.8225285800000000,  0.2128260700000000,  0.2252758800000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.1774714200000000,  0.2128260700000000,  0.2747241200000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.1419621400000000,  0.6228473800000000,  0.4584083900000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.8580378600000000,  0.6228473800000000,  0.0415916100000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.8580378600000000,  0.3771526200000000,  0.5415916100000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.1419621400000000,  0.3771526200000000,  0.9584083900000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.7082116000000001,  0.4571003800000000,  0.0977419600000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.2917884000000000,  0.4571003800000000,  0.4022580400000000 ]
     mass: 32.065000
   - symbol: S  # 33
     coordinates: [  0.2917884000000000,  0.5428996200000000,  0.9022580400000000 ]
     mass: 32.065000
   - symbol: S  # 34
     coordinates: [  0.7082116000000001,  0.5428996200000000,  0.5977419600000000 ]
     mass: 32.065000
   - symbol: S  # 35
     coordinates: [  0.9607911800000000,  0.7758248300000000,  0.4418346100000000 ]
     mass: 32.065000
   - symbol: S  # 36
     coordinates: [  0.0392088200000000,  0.7758248300000000,  0.0581653900000000 ]
     mass: 32.065000
   - symbol: S  # 37
     coordinates: [  0.0000000000000000,  0.5928165900000000,  0.7500000000000000 ]
     mass: 32.065000
   - symbol: S  # 38
     coordinates: [  0.0000000000000000,  0.4071834100000000,  0.2500000000000000 ]
     mass: 32.065000
   - symbol: S  # 39
     coordinates: [  0.9607911800000000,  0.2241751700000000,  0.9418346100000000 ]
     mass: 32.065000
   - symbol: S  # 40
     coordinates: [  0.0392088200000000,  0.2241751700000000,  0.5581653900000000 ]
     mass: 32.065000
   - symbol: Ga # 41
     coordinates: [  0.5722200800000000,  0.1931894000000000,  0.6194329400000000 ]
     mass: 69.723000
   - symbol: Ga # 42
     coordinates: [  0.4277799200000000,  0.1931894000000000,  0.8805670600000000 ]
     mass: 69.723000
   - symbol: Ga # 43
     coordinates: [  0.4277799200000000,  0.8068106000000000,  0.3805670600000000 ]
     mass: 69.723000
   - symbol: Ga # 44
     coordinates: [  0.5722200800000000,  0.8068106000000000,  0.1194329400000000 ]
     mass: 69.723000
   - symbol: Ga # 45
     coordinates: [  0.3974480700000000,  0.3769522900000000,  0.5836660800000000 ]
     mass: 69.723000
   - symbol: Ga # 46
     coordinates: [  0.6025519300000000,  0.3769522900000000,  0.9163339200000000 ]
     mass: 69.723000
   - symbol: Ga # 47
     coordinates: [  0.6025519300000000,  0.6230477100000000,  0.4163339200000000 ]
     mass: 69.723000
   - symbol: Ga # 48
     coordinates: [  0.3974480700000000,  0.6230477100000000,  0.0836660800000000 ]
     mass: 69.723000
   - symbol: Ga # 49
     coordinates: [  0.0722200800000000,  0.6931894000000000,  0.6194329400000000 ]
     mass: 69.723000
   - symbol: Ga # 50
     coordinates: [  0.9277799200000000,  0.6931894000000000,  0.8805670600000000 ]
     mass: 69.723000
   - symbol: Ga # 51
     coordinates: [  0.9277799200000000,  0.3068106000000000,  0.3805670600000000 ]
     mass: 69.723000
   - symbol: Ga # 52
     coordinates: [  0.0722200800000000,  0.3068106000000000,  0.1194329400000000 ]
     mass: 69.723000
   - symbol: Ga # 53
     coordinates: [  0.8974480700000000,  0.8769522900000000,  0.5836660800000000 ]
     mass: 69.723000
   - symbol: Ga # 54
     coordinates: [  0.1025519300000000,  0.8769522900000000,  0.9163339200000000 ]
     mass: 69.723000
   - symbol: Ga # 55
     coordinates: [  0.1025519300000000,  0.1230477100000000,  0.4163339200000000 ]
     mass: 69.723000
   - symbol: Ga # 56
     coordinates: [  0.8974480700000000,  0.1230477100000000,  0.0836660800000000 ]
     mass: 69.723000
   - symbol: Ba # 57
     coordinates: [  0.8524288000000000,  0.1356753300000000,  0.6077347400000001 ]
     mass: 137.327000
   - symbol: Ba # 58
     coordinates: [  0.1475712000000000,  0.1356753300000000,  0.8922652599999999 ]
     mass: 137.327000
   - symbol: Ba # 59
     coordinates: [  0.1475712000000000,  0.8643246700000000,  0.3922652600000000 ]
     mass: 137.327000
   - symbol: Ba # 60
     coordinates: [  0.8524288000000000,  0.8643246700000000,  0.1077347400000000 ]
     mass: 137.327000
   - symbol: Ba # 61
     coordinates: [  0.6528117400000000,  0.9204858100000000,  0.6037671200000000 ]
     mass: 137.327000
   - symbol: Ba # 62
     coordinates: [  0.3471882600000000,  0.9204858100000000,  0.8962328800000000 ]
     mass: 137.327000
   - symbol: Ba # 63
     coordinates: [  0.3471882600000000,  0.0795141900000000,  0.3962328800000000 ]
     mass: 137.327000
   - symbol: Ba # 64
     coordinates: [  0.6528117400000000,  0.0795141900000000,  0.1037671200000000 ]
     mass: 137.327000
   - symbol: Ba # 65
     coordinates: [  0.3524288000000000,  0.6356753300000000,  0.6077347400000001 ]
     mass: 137.327000
   - symbol: Ba # 66
     coordinates: [  0.6475712000000000,  0.6356753300000000,  0.8922652599999999 ]
     mass: 137.327000
   - symbol: Ba # 67
     coordinates: [  0.6475712000000000,  0.3643246700000000,  0.3922652600000000 ]
     mass: 137.327000
   - symbol: Ba # 68
     coordinates: [  0.3524288000000000,  0.3643246700000000,  0.1077347400000000 ]
     mass: 137.327000
   - symbol: Ba # 69
     coordinates: [  0.1528117400000000,  0.4204858100000000,  0.6037671200000000 ]
     mass: 137.327000
   - symbol: Ba # 70
     coordinates: [  0.8471882600000000,  0.4204858100000000,  0.8962328800000000 ]
     mass: 137.327000
   - symbol: Ba # 71
     coordinates: [  0.8471882600000000,  0.5795141900000000,  0.3962328800000000 ]
     mass: 137.327000
   - symbol: Ba # 72
     coordinates: [  0.1528117400000000,  0.5795141900000000,  0.1037671200000000 ]
     mass: 137.327000
   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
   - 69
   - 70
   - 71
   - 72

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