Materials id 3582 / Mg(BC)2 / Cmce (64)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Cmce (64) / -C 2bc 2
- Number of formula units (Z): 16
- Phonon raw data: :download:`mp-3582-20180417.tar.lzma <./mp-3582-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-3582/ <https://www.materialsproject.org/materials/mp-3582/>`_

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

.. image:: mp-3582-band.png

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

.. image:: mp-3582-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-3582-tprops.png

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

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

::

   lattice:
   - [    10.8896394700000005,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.4372269400000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     7.3888610899999998 ] # c
   points:
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     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.8722903000000000,  0.6589882900000000,  0.7548546200000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.1277097000000000,  0.8410117100000000,  0.2548546200000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.1277097000000000,  0.1589882900000000,  0.7451453800000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.1277097000000000,  0.3410117100000000,  0.2451453800000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.8722903000000000,  0.1589882900000000,  0.7451453800000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.8722903000000000,  0.8410117100000000,  0.2548546200000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.1277097000000000,  0.6589882900000000,  0.7548546200000000 ]
     mass: 10.811000
   - symbol: B  # 9
     coordinates: [  0.7500000000000000,  0.4055555200000000,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.7500000000000000,  0.5944444800000001,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 11
     coordinates: [  0.2500000000000000,  0.5944444800000001,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 12
     coordinates: [  0.2500000000000000,  0.4055555200000000,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: B  # 13
     coordinates: [  0.0000000000000000,  0.4114549400000000,  0.7234103000000000 ]
     mass: 10.811000
   - symbol: B  # 14
     coordinates: [  0.0000000000000000,  0.0885450600000000,  0.2234103000000000 ]
     mass: 10.811000
   - symbol: B  # 15
     coordinates: [  0.0000000000000000,  0.9114549400000000,  0.7765897000000000 ]
     mass: 10.811000
   - symbol: B  # 16
     coordinates: [  0.0000000000000000,  0.5885450600000000,  0.2765897000000000 ]
     mass: 10.811000
   - symbol: B  # 17
     coordinates: [  0.3722903000000000,  0.8410117100000000,  0.2451453800000000 ]
     mass: 10.811000
   - symbol: B  # 18
     coordinates: [  0.3722903000000000,  0.1589882900000000,  0.7548546200000000 ]
     mass: 10.811000
   - symbol: B  # 19
     coordinates: [  0.6277097000000000,  0.3410117100000000,  0.2548546200000000 ]
     mass: 10.811000
   - symbol: B  # 20
     coordinates: [  0.6277097000000000,  0.6589882900000000,  0.7451453800000000 ]
     mass: 10.811000
   - symbol: B  # 21
     coordinates: [  0.6277097000000000,  0.8410117100000000,  0.2451453800000000 ]
     mass: 10.811000
   - symbol: B  # 22
     coordinates: [  0.3722903000000000,  0.6589882900000000,  0.7451453800000000 ]
     mass: 10.811000
   - symbol: B  # 23
     coordinates: [  0.3722903000000000,  0.3410117100000000,  0.2548546200000000 ]
     mass: 10.811000
   - symbol: B  # 24
     coordinates: [  0.6277097000000000,  0.1589882900000000,  0.7548546200000000 ]
     mass: 10.811000
   - symbol: B  # 25
     coordinates: [  0.2500000000000000,  0.9055555199999999,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: B  # 26
     coordinates: [  0.2500000000000000,  0.0944444800000000,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 27
     coordinates: [  0.7500000000000000,  0.0944444800000000,  0.2500000000000000 ]
     mass: 10.811000
   - symbol: B  # 28
     coordinates: [  0.7500000000000000,  0.9055555199999999,  0.7500000000000000 ]
     mass: 10.811000
   - symbol: B  # 29
     coordinates: [  0.5000000000000000,  0.9114549400000000,  0.7234103000000000 ]
     mass: 10.811000
   - symbol: B  # 30
     coordinates: [  0.5000000000000000,  0.5885450600000000,  0.2234103000000000 ]
     mass: 10.811000
   - symbol: B  # 31
     coordinates: [  0.5000000000000000,  0.4114549400000000,  0.7765897000000000 ]
     mass: 10.811000
   - symbol: B  # 32
     coordinates: [  0.5000000000000000,  0.0885450600000000,  0.2765897000000000 ]
     mass: 10.811000
   - symbol: C  # 33
     coordinates: [  0.1245316500000000,  0.8251259100000000,  0.7761766900000000 ]
     mass: 12.010700
   - symbol: C  # 34
     coordinates: [  0.8754683500000000,  0.6748740900000000,  0.2761766900000000 ]
     mass: 12.010700
   - symbol: C  # 35
     coordinates: [  0.8754683500000000,  0.3251259100000000,  0.7238233100000000 ]
     mass: 12.010700
   - symbol: C  # 36
     coordinates: [  0.1245316500000000,  0.1748740900000000,  0.2238233100000000 ]
     mass: 12.010700
   - symbol: C  # 37
     coordinates: [  0.8754683500000000,  0.8251259100000000,  0.7761766900000000 ]
     mass: 12.010700
   - symbol: C  # 38
     coordinates: [  0.8754683500000000,  0.1748740900000000,  0.2238233100000000 ]
     mass: 12.010700
   - symbol: C  # 39
     coordinates: [  0.1245316500000000,  0.3251259100000000,  0.7238233100000000 ]
     mass: 12.010700
   - symbol: C  # 40
     coordinates: [  0.1245316500000000,  0.6748740900000000,  0.2761766900000000 ]
     mass: 12.010700
   - symbol: C  # 41
     coordinates: [  0.7500000000000000,  0.5730421400000000,  0.7500000000000000 ]
     mass: 12.010700
   - symbol: C  # 42
     coordinates: [  0.7500000000000000,  0.4269578600000000,  0.2500000000000000 ]
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   - symbol: C  # 43
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   - symbol: C  # 49
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   - symbol: C  # 50
     coordinates: [  0.3754683500000000,  0.1748740900000000,  0.2761766900000000 ]
     mass: 12.010700
   - symbol: C  # 51
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     mass: 12.010700
   - symbol: C  # 52
     coordinates: [  0.6245316500000000,  0.6748740900000000,  0.2238233100000000 ]
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   - symbol: C  # 53
     coordinates: [  0.3754683500000000,  0.3251259100000000,  0.7761766900000000 ]
     mass: 12.010700
   - symbol: C  # 54
     coordinates: [  0.3754683500000000,  0.6748740900000000,  0.2238233100000000 ]
     mass: 12.010700
   - symbol: C  # 55
     coordinates: [  0.6245316500000000,  0.8251259100000000,  0.7238233100000000 ]
     mass: 12.010700
   - symbol: C  # 56
     coordinates: [  0.6245316500000000,  0.1748740900000000,  0.2761766900000000 ]
     mass: 12.010700
   - symbol: C  # 57
     coordinates: [  0.2500000000000000,  0.0730421400000000,  0.7500000000000000 ]
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   - symbol: C  # 58
     coordinates: [  0.2500000000000000,  0.9269578600000000,  0.2500000000000000 ]
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   - symbol: C  # 59
     coordinates: [  0.7500000000000000,  0.9269578600000000,  0.2500000000000000 ]
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   - symbol: C  # 60
     coordinates: [  0.7500000000000000,  0.0730421400000000,  0.7500000000000000 ]
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   - symbol: C  # 61
     coordinates: [  0.5000000000000000,  0.5792218500000000,  0.7701235700000000 ]
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   - symbol: C  # 62
     coordinates: [  0.5000000000000000,  0.9207781500000000,  0.2701235700000000 ]
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   - symbol: C  # 64
     coordinates: [  0.5000000000000000,  0.4207781500000000,  0.2298764300000000 ]
     mass: 12.010700
   - symbol: Mg # 65
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     mass: 24.305000
   - symbol: Mg # 66
     coordinates: [  0.0000000000000000,  0.2207001900000000,  0.4893242300000000 ]
     mass: 24.305000
   - symbol: Mg # 67
     coordinates: [  0.0000000000000000,  0.7792998100000000,  0.5106757700000000 ]
     mass: 24.305000
   - symbol: Mg # 68
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   - symbol: Mg # 69
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   - symbol: Mg # 70
     coordinates: [  0.3482066400000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 71
     coordinates: [  0.8482066400000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 72
     coordinates: [  0.6517933600000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 73
     coordinates: [  0.5000000000000000,  0.7792998100000000,  0.9893242300000000 ]
     mass: 24.305000
   - symbol: Mg # 74
     coordinates: [  0.5000000000000000,  0.7207001900000000,  0.4893242300000000 ]
     mass: 24.305000
   - symbol: Mg # 75
     coordinates: [  0.5000000000000000,  0.2792998100000000,  0.5106757700000000 ]
     mass: 24.305000
   - symbol: Mg # 76
     coordinates: [  0.5000000000000000,  0.2207001900000000,  0.0106757700000000 ]
     mass: 24.305000
   - symbol: Mg # 77
     coordinates: [  0.6517933600000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 78
     coordinates: [  0.8482066400000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 79
     coordinates: [  0.3482066400000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 24.305000
   - symbol: Mg # 80
     coordinates: [  0.1517933600000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 24.305000
   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
   - 73
   - 74
   - 75
   - 76
   - 77
   - 78
   - 79
   - 80

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