Materials id 13740 / AgAsS2 / R-3 (148)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 18
- Phonon raw data: :download:`mp-13740-20180417.tar.lzma <./mp-13740-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-13740/ <https://www.materialsproject.org/materials/mp-13740/>`_

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

.. image:: mp-13740-band.png

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

.. image:: mp-13740-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-13740-tprops.png

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

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

::

   lattice:
   - [    13.7343604399999997,     0.0000000500000000,     0.0000000000000000 ] # a
   - [    -6.8671802599999996,    11.8943050199999991,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     8.9268260200000000 ] # c
   points:
   - symbol: S  # 1
     coordinates: [  0.5491624400000000,  0.1717437600000000,  0.5187511900000000 ]
     mass: 32.065000
   - symbol: S  # 2
     coordinates: [  0.8282562400000000,  0.3774186800000000,  0.5187511900000000 ]
     mass: 32.065000
   - symbol: S  # 3
     coordinates: [  0.6225813200000000,  0.4508375600000000,  0.5187511900000000 ]
     mass: 32.065000
   - symbol: S  # 4
     coordinates: [  0.7841708900000000,  0.4949229100000000,  0.1479154800000000 ]
     mass: 32.065000
   - symbol: S  # 5
     coordinates: [  0.5050770900000000,  0.2892479800000000,  0.1479154800000000 ]
     mass: 32.065000
   - symbol: S  # 6
     coordinates: [  0.7107520200000000,  0.2158291100000000,  0.1479154800000000 ]
     mass: 32.065000
   - symbol: S  # 7
     coordinates: [  0.4197700000000000,  0.4417826000000000,  0.8306014500000000 ]
     mass: 32.065000
   - symbol: S  # 8
     coordinates: [  0.5582174000000000,  0.9779873900000000,  0.8306014500000000 ]
     mass: 32.065000
   - symbol: S  # 9
     coordinates: [  0.3113207300000000,  0.0864366700000000,  0.8360652200000001 ]
     mass: 32.065000
   - symbol: S  # 10
     coordinates: [  0.9135633300000000,  0.2248840700000000,  0.8360652200000001 ]
     mass: 32.065000
   - symbol: S  # 11
     coordinates: [  0.7751159300000000,  0.6886792700000000,  0.8360652200000001 ]
     mass: 32.065000
   - symbol: S  # 12
     coordinates: [  0.0220126100000000,  0.5802300000000000,  0.8306014500000000 ]
     mass: 32.065000
   - symbol: S  # 13
     coordinates: [  0.2158291100000000,  0.5050770900000000,  0.8520845200000000 ]
     mass: 32.065000
   - symbol: S  # 14
     coordinates: [  0.4949229100000000,  0.7107520200000000,  0.8520845200000000 ]
     mass: 32.065000
   - symbol: S  # 15
     coordinates: [  0.2892479800000000,  0.7841708900000000,  0.8520845200000000 ]
     mass: 32.065000
   - symbol: S  # 16
     coordinates: [  0.4508375600000000,  0.8282562400000000,  0.4812488100000000 ]
     mass: 32.065000
   - symbol: S  # 17
     coordinates: [  0.1717437600000000,  0.6225813200000000,  0.4812488100000000 ]
     mass: 32.065000
   - symbol: S  # 18
     coordinates: [  0.3774186800000000,  0.5491624400000000,  0.4812488100000000 ]
     mass: 32.065000
   - symbol: S  # 19
     coordinates: [  0.0864366700000000,  0.7751159300000000,  0.1639347800000000 ]
     mass: 32.065000
   - symbol: S  # 20
     coordinates: [  0.2248840700000000,  0.3113207300000000,  0.1639347800000000 ]
     mass: 32.065000
   - symbol: S  # 21
     coordinates: [  0.9779873900000000,  0.4197700000000000,  0.1693985500000000 ]
     mass: 32.065000
   - symbol: S  # 22
     coordinates: [  0.5802300000000000,  0.5582174000000000,  0.1693985500000000 ]
     mass: 32.065000
   - symbol: S  # 23
     coordinates: [  0.4417826000000000,  0.0220126100000000,  0.1693985500000000 ]
     mass: 32.065000
   - symbol: S  # 24
     coordinates: [  0.6886792700000000,  0.9135633300000000,  0.1639347800000000 ]
     mass: 32.065000
   - symbol: S  # 25
     coordinates: [  0.8824957700000000,  0.8384104200000000,  0.1854178500000000 ]
     mass: 32.065000
   - symbol: S  # 26
     coordinates: [  0.1615895800000000,  0.0440853500000000,  0.1854178500000000 ]
     mass: 32.065000
   - symbol: S  # 27
     coordinates: [  0.9559146500000000,  0.1175042300000000,  0.1854178500000000 ]
     mass: 32.065000
   - symbol: S  # 28
     coordinates: [  0.1175042300000000,  0.1615895800000000,  0.8145821500000000 ]
     mass: 32.065000
   - symbol: S  # 29
     coordinates: [  0.8384104200000000,  0.9559146500000000,  0.8145821500000000 ]
     mass: 32.065000
   - symbol: S  # 30
     coordinates: [  0.0440853500000000,  0.8824957700000000,  0.8145821500000000 ]
     mass: 32.065000
   - symbol: S  # 31
     coordinates: [  0.7531033300000000,  0.1084492600000000,  0.4972681100000000 ]
     mass: 32.065000
   - symbol: S  # 32
     coordinates: [  0.8915507400000000,  0.6446540600000000,  0.4972681100000000 ]
     mass: 32.065000
   - symbol: S  # 33
     coordinates: [  0.6446540600000000,  0.7531033300000000,  0.5027318900000000 ]
     mass: 32.065000
   - symbol: S  # 34
     coordinates: [  0.2468966700000000,  0.8915507400000000,  0.5027318900000000 ]
     mass: 32.065000
   - symbol: S  # 35
     coordinates: [  0.1084492600000000,  0.3553459400000000,  0.5027318900000000 ]
     mass: 32.065000
   - symbol: S  # 36
     coordinates: [  0.3553459400000000,  0.2468966700000000,  0.4972681100000000 ]
     mass: 32.065000
   - symbol: As # 37
     coordinates: [  0.7134509500000000,  0.2152887000000000,  0.6479807500000000 ]
     mass: 74.921600
   - symbol: As # 38
     coordinates: [  0.8314956000000000,  0.3801176200000000,  0.0186859200000000 ]
     mass: 74.921600
   - symbol: As # 39
     coordinates: [  0.6198823800000000,  0.4513779700000000,  0.0186859200000000 ]
     mass: 74.921600
   - symbol: As # 40
     coordinates: [  0.7847113000000000,  0.4981622600000000,  0.6479807500000000 ]
     mass: 74.921600
   - symbol: As # 41
     coordinates: [  0.5018377400000000,  0.2865490500000000,  0.6479807500000000 ]
     mass: 74.921600
   - symbol: As # 42
     coordinates: [  0.5486220300000000,  0.1685044000000000,  0.0186859200000000 ]
     mass: 74.921600
   - symbol: As # 43
     coordinates: [  0.3801176200000000,  0.5486220300000000,  0.9813140800000000 ]
     mass: 74.921600
   - symbol: As # 44
     coordinates: [  0.4981622600000000,  0.7134509500000000,  0.3520192500000000 ]
     mass: 74.921600
   - symbol: As # 45
     coordinates: [  0.2865490500000000,  0.7847113000000000,  0.3520192500000000 ]
     mass: 74.921600
   - symbol: As # 46
     coordinates: [  0.4513779700000000,  0.8314956000000000,  0.9813140800000000 ]
     mass: 74.921600
   - symbol: As # 47
     coordinates: [  0.1685044000000000,  0.6198823800000000,  0.9813140800000000 ]
     mass: 74.921600
   - symbol: As # 48
     coordinates: [  0.2152887000000000,  0.5018377400000000,  0.3520192500000000 ]
     mass: 74.921600
   - symbol: As # 49
     coordinates: [  0.0467842800000000,  0.8819553600000000,  0.3146474200000000 ]
     mass: 74.921600
   - symbol: As # 50
     coordinates: [  0.1648289300000000,  0.0467842800000000,  0.6853525800000000 ]
     mass: 74.921600
   - symbol: As # 51
     coordinates: [  0.9532157200000000,  0.1180446400000000,  0.6853525800000000 ]
     mass: 74.921600
   - symbol: As # 52
     coordinates: [  0.1180446400000000,  0.1648289300000000,  0.3146474200000000 ]
     mass: 74.921600
   - symbol: As # 53
     coordinates: [  0.8351710700000000,  0.9532157200000000,  0.3146474200000000 ]
     mass: 74.921600
   - symbol: As # 54
     coordinates: [  0.8819553600000000,  0.8351710700000000,  0.6853525800000000 ]
     mass: 74.921600
   - symbol: Ag # 55
     coordinates: [  0.7495848000000001,  0.0810709000000000,  0.9914449800000000 ]
     mass: 107.868200
   - symbol: Ag # 56
     coordinates: [  0.9189291000000001,  0.6685138900000001,  0.9914449800000000 ]
     mass: 107.868200
   - symbol: Ag # 57
     coordinates: [  0.3314861100000000,  0.2504152000000000,  0.9914449800000000 ]
     mass: 107.868200
   - symbol: Ag # 58
     coordinates: [  0.5837485400000000,  0.5855957700000000,  0.6752216900000000 ]
     mass: 107.868200
   - symbol: Ag # 59
     coordinates: [  0.4144042300000000,  0.9981527800000000,  0.6752216900000000 ]
     mass: 107.868200
   - symbol: Ag # 60
     coordinates: [  0.0018472200000000,  0.4162514600000000,  0.6752216900000000 ]
     mass: 107.868200
   - symbol: Ag # 61
     coordinates: [  0.4162514600000000,  0.4144042300000000,  0.3247783100000000 ]
     mass: 107.868200
   - symbol: Ag # 62
     coordinates: [  0.5855957700000000,  0.0018472200000000,  0.3247783100000000 ]
     mass: 107.868200
   - symbol: Ag # 63
     coordinates: [  0.9981527800000000,  0.5837485400000000,  0.3247783100000000 ]
     mass: 107.868200
   - symbol: Ag # 64
     coordinates: [  0.2504152000000000,  0.9189291000000001,  0.0085550200000000 ]
     mass: 107.868200
   - symbol: Ag # 65
     coordinates: [  0.0810709000000000,  0.3314861100000000,  0.0085550200000000 ]
     mass: 107.868200
   - symbol: Ag # 66
     coordinates: [  0.6685138900000001,  0.7495848000000001,  0.0085550200000000 ]
     mass: 107.868200
   - symbol: Ag # 67
     coordinates: [  0.0829181300000000,  0.7477375700000000,  0.6581116500000000 ]
     mass: 107.868200
   - symbol: Ag # 68
     coordinates: [  0.2522624300000000,  0.3351805500000000,  0.6581116500000000 ]
     mass: 107.868200
   - symbol: Ag # 69
     coordinates: [  0.6648194500000000,  0.9170818700000000,  0.6581116500000000 ]
     mass: 107.868200
   - symbol: Ag # 70
     coordinates: [  0.9170818700000000,  0.2522624300000000,  0.3418883500000000 ]
     mass: 107.868200
   - symbol: Ag # 71
     coordinates: [  0.7477375700000000,  0.6648194500000000,  0.3418883500000000 ]
     mass: 107.868200
   - symbol: Ag # 72
     coordinates: [  0.3351805500000000,  0.0829181300000000,  0.3418883500000000 ]
     mass: 107.868200
   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