Materials id 4604 / Li7VN4 / Pa-3 (205)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pa-3 (205) / -P 2ac 2ab 3
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-4604-20180417.tar.lzma <./mp-4604-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4604/ <https://www.materialsproject.org/materials/mp-4604/>`_

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

.. image:: mp-4604-band.png

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

.. image:: mp-4604-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-4604-tprops.png

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

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

::

   lattice:
   - [     9.4881957400000001,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     9.4881957400000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     9.4881957400000001 ] # c
   points:
   - symbol: Li # 1
     coordinates: [  0.8644144800000000,  0.3800552300000000,  0.3960655500000000 ]
     mass: 6.941000
   - symbol: Li # 2
     coordinates: [  0.3644144800000000,  0.1199447700000000,  0.6039344500000000 ]
     mass: 6.941000
   - symbol: Li # 3
     coordinates: [  0.1355855200000000,  0.8800552300000000,  0.1039344500000000 ]
     mass: 6.941000
   - symbol: Li # 4
     coordinates: [  0.1199447700000000,  0.6039344500000000,  0.3644144800000000 ]
     mass: 6.941000
   - symbol: Li # 5
     coordinates: [  0.1039344500000000,  0.1355855200000000,  0.8800552300000000 ]
     mass: 6.941000
   - symbol: Li # 6
     coordinates: [  0.6039344500000000,  0.3644144800000000,  0.1199447700000000 ]
     mass: 6.941000
   - symbol: Li # 7
     coordinates: [  0.3800552300000000,  0.3960655500000000,  0.8644144800000000 ]
     mass: 6.941000
   - symbol: Li # 8
     coordinates: [  0.3960655500000000,  0.8644144800000000,  0.3800552300000000 ]
     mass: 6.941000
   - symbol: Li # 9
     coordinates: [  0.8800552300000000,  0.1039344500000000,  0.1355855200000000 ]
     mass: 6.941000
   - symbol: Li # 10
     coordinates: [  0.6199447700000000,  0.8960655500000000,  0.6355855200000000 ]
     mass: 6.941000
   - symbol: Li # 11
     coordinates: [  0.8960655500000000,  0.6355855200000000,  0.6199447700000000 ]
     mass: 6.941000
   - symbol: Li # 12
     coordinates: [  0.6355855200000000,  0.6199447700000000,  0.8960655500000000 ]
     mass: 6.941000
   - symbol: Li # 13
     coordinates: [  0.1355855200000000,  0.6199447700000000,  0.6039344500000000 ]
     mass: 6.941000
   - symbol: Li # 14
     coordinates: [  0.6355855200000000,  0.8800552300000000,  0.3960655500000000 ]
     mass: 6.941000
   - symbol: Li # 15
     coordinates: [  0.8644144800000000,  0.1199447700000000,  0.8960655500000000 ]
     mass: 6.941000
   - symbol: Li # 16
     coordinates: [  0.8800552300000000,  0.3960655500000000,  0.6355855200000000 ]
     mass: 6.941000
   - symbol: Li # 17
     coordinates: [  0.8960655500000000,  0.8644144800000000,  0.1199447700000000 ]
     mass: 6.941000
   - symbol: Li # 18
     coordinates: [  0.3960655500000000,  0.6355855200000000,  0.8800552300000000 ]
     mass: 6.941000
   - symbol: Li # 19
     coordinates: [  0.6199447700000000,  0.6039344500000000,  0.1355855200000000 ]
     mass: 6.941000
   - symbol: Li # 20
     coordinates: [  0.6039344500000000,  0.1355855200000000,  0.6199447700000000 ]
     mass: 6.941000
   - symbol: Li # 21
     coordinates: [  0.1199447700000000,  0.8960655500000000,  0.8644144800000000 ]
     mass: 6.941000
   - symbol: Li # 22
     coordinates: [  0.3800552300000000,  0.1039344500000000,  0.3644144800000000 ]
     mass: 6.941000
   - symbol: Li # 23
     coordinates: [  0.1039344500000000,  0.3644144800000000,  0.3800552300000000 ]
     mass: 6.941000
   - symbol: Li # 24
     coordinates: [  0.8693002200000000,  0.6303188500000000,  0.1157806600000000 ]
     mass: 6.941000
   - symbol: Li # 25
     coordinates: [  0.3644144800000000,  0.3800552300000000,  0.1039344500000000 ]
     mass: 6.941000
   - symbol: Li # 26
     coordinates: [  0.1303188500000000,  0.1157806600000000,  0.6306997800000000 ]
     mass: 6.941000
   - symbol: Li # 27
     coordinates: [  0.3696811500000000,  0.8842193400000000,  0.1306997800000000 ]
     mass: 6.941000
   - symbol: Li # 28
     coordinates: [  0.1157806600000000,  0.6306997800000000,  0.1303188500000000 ]
     mass: 6.941000
   - symbol: Li # 29
     coordinates: [  0.1306997800000000,  0.3696811500000000,  0.8842193400000000 ]
     mass: 6.941000
   - symbol: Li # 30
     coordinates: [  0.6306997800000000,  0.1303188500000000,  0.1157806600000000 ]
     mass: 6.941000
   - symbol: Li # 31
     coordinates: [  0.3842193400000000,  0.3693002200000000,  0.6303188500000000 ]
     mass: 6.941000
   - symbol: Li # 32
     coordinates: [  0.3693002200000000,  0.6303188500000000,  0.3842193400000000 ]
     mass: 6.941000
   - symbol: Li # 33
     coordinates: [  0.8842193400000000,  0.1306997800000000,  0.3696811500000000 ]
     mass: 6.941000
   - symbol: Li # 34
     coordinates: [  0.6157806600000000,  0.8693002200000000,  0.8696811500000000 ]
     mass: 6.941000
   - symbol: Li # 35
     coordinates: [  0.8693002200000000,  0.8696811500000000,  0.6157806600000000 ]
     mass: 6.941000
   - symbol: Li # 36
     coordinates: [  0.8696811500000000,  0.6157806600000000,  0.8693002200000000 ]
     mass: 6.941000
   - symbol: Li # 37
     coordinates: [  0.3696811500000000,  0.6157806600000000,  0.6306997800000000 ]
     mass: 6.941000
   - symbol: Li # 38
     coordinates: [  0.8696811500000000,  0.8842193400000000,  0.3693002200000000 ]
     mass: 6.941000
   - symbol: Li # 39
     coordinates: [  0.6303188500000000,  0.1157806600000000,  0.8693002200000000 ]
     mass: 6.941000
   - symbol: Li # 40
     coordinates: [  0.8842193400000000,  0.3693002200000000,  0.8696811500000000 ]
     mass: 6.941000
   - symbol: Li # 41
     coordinates: [  0.1330166500000000,  0.1330166500000000,  0.1330166500000000 ]
     mass: 6.941000
   - symbol: Li # 42
     coordinates: [  0.3669833500000000,  0.8669833500000000,  0.6330166500000000 ]
     mass: 6.941000
   - symbol: Li # 43
     coordinates: [  0.6330166500000000,  0.3669833500000000,  0.8669833500000000 ]
     mass: 6.941000
   - symbol: Li # 44
     coordinates: [  0.8669833500000000,  0.6330166500000000,  0.3669833500000000 ]
     mass: 6.941000
   - symbol: Li # 45
     coordinates: [  0.8669833500000000,  0.8669833500000000,  0.8669833500000000 ]
     mass: 6.941000
   - symbol: Li # 46
     coordinates: [  0.6330166500000000,  0.1330166500000000,  0.3669833500000000 ]
     mass: 6.941000
   - symbol: Li # 47
     coordinates: [  0.3669833500000000,  0.6330166500000000,  0.1330166500000000 ]
     mass: 6.941000
   - symbol: Li # 48
     coordinates: [  0.1330166500000000,  0.3669833500000000,  0.6330166500000000 ]
     mass: 6.941000
   - symbol: Li # 49
     coordinates: [  0.1303188500000000,  0.3842193400000000,  0.1306997800000000 ]
     mass: 6.941000
   - symbol: Li # 50
     coordinates: [  0.1306997800000000,  0.1303188500000000,  0.3842193400000000 ]
     mass: 6.941000
   - symbol: Li # 51
     coordinates: [  0.3842193400000000,  0.1306997800000000,  0.1303188500000000 ]
     mass: 6.941000
   - symbol: Li # 52
     coordinates: [  0.1157806600000000,  0.8693002200000000,  0.6303188500000000 ]
     mass: 6.941000
   - symbol: Li # 53
     coordinates: [  0.6306997800000000,  0.3696811500000000,  0.6157806600000000 ]
     mass: 6.941000
   - symbol: Li # 54
     coordinates: [  0.6157806600000000,  0.6306997800000000,  0.3696811500000000 ]
     mass: 6.941000
   - symbol: Li # 55
     coordinates: [  0.3693002200000000,  0.8696811500000000,  0.8842193400000000 ]
     mass: 6.941000
   - symbol: Li # 56
     coordinates: [  0.6303188500000000,  0.3842193400000000,  0.3693002200000000 ]
     mass: 6.941000
   - symbol: N  # 57
     coordinates: [  0.9857817300000000,  0.2593554600000000,  0.0214575600000000 ]
     mass: 14.006700
   - symbol: N  # 58
     coordinates: [  0.4857817300000000,  0.2406445400000000,  0.9785424400000000 ]
     mass: 14.006700
   - symbol: N  # 59
     coordinates: [  0.0142182700000000,  0.7593554600000000,  0.4785424400000000 ]
     mass: 14.006700
   - symbol: N  # 60
     coordinates: [  0.2406445400000000,  0.9785424400000000,  0.4857817300000000 ]
     mass: 14.006700
   - symbol: N  # 61
     coordinates: [  0.4785424400000000,  0.0142182700000000,  0.7593554600000000 ]
     mass: 14.006700
   - symbol: N  # 62
     coordinates: [  0.9785424400000000,  0.4857817300000000,  0.2406445400000000 ]
     mass: 14.006700
   - symbol: N  # 63
     coordinates: [  0.2593554600000000,  0.0214575600000000,  0.9857817300000000 ]
     mass: 14.006700
   - symbol: N  # 64
     coordinates: [  0.0214575600000000,  0.9857817300000000,  0.2593554600000000 ]
     mass: 14.006700
   - symbol: N  # 65
     coordinates: [  0.7593554600000000,  0.4785424400000000,  0.0142182700000000 ]
     mass: 14.006700
   - symbol: N  # 66
     coordinates: [  0.7406445400000000,  0.5214575600000000,  0.5142182700000000 ]
     mass: 14.006700
   - symbol: N  # 67
     coordinates: [  0.5214575600000000,  0.5142182700000000,  0.7406445400000000 ]
     mass: 14.006700
   - symbol: N  # 68
     coordinates: [  0.5142182700000000,  0.7406445400000000,  0.5214575600000000 ]
     mass: 14.006700
   - symbol: N  # 69
     coordinates: [  0.0142182700000000,  0.7406445400000000,  0.9785424400000000 ]
     mass: 14.006700
   - symbol: N  # 70
     coordinates: [  0.5142182700000000,  0.7593554600000000,  0.0214575600000000 ]
     mass: 14.006700
   - symbol: N  # 71
     coordinates: [  0.9857817300000000,  0.2406445400000000,  0.5214575600000000 ]
     mass: 14.006700
   - symbol: N  # 72
     coordinates: [  0.7593554600000000,  0.0214575600000000,  0.5142182700000000 ]
     mass: 14.006700
   - symbol: N  # 73
     coordinates: [  0.5214575600000000,  0.9857817300000000,  0.2406445400000000 ]
     mass: 14.006700
   - symbol: N  # 74
     coordinates: [  0.0214575600000000,  0.5142182700000000,  0.7593554600000000 ]
     mass: 14.006700
   - symbol: N  # 75
     coordinates: [  0.7406445400000000,  0.9785424400000000,  0.0142182700000000 ]
     mass: 14.006700
   - symbol: N  # 76
     coordinates: [  0.9785424400000000,  0.0142182700000000,  0.7406445400000000 ]
     mass: 14.006700
   - symbol: N  # 77
     coordinates: [  0.2406445400000000,  0.5214575600000000,  0.9857817300000000 ]
     mass: 14.006700
   - symbol: N  # 78
     coordinates: [  0.2593554600000000,  0.4785424400000000,  0.4857817300000000 ]
     mass: 14.006700
   - symbol: N  # 79
     coordinates: [  0.4785424400000000,  0.4857817300000000,  0.2593554600000000 ]
     mass: 14.006700
   - symbol: N  # 80
     coordinates: [  0.4857817300000000,  0.2593554600000000,  0.4785424400000000 ]
     mass: 14.006700
   - symbol: N  # 81
     coordinates: [  0.2600867200000000,  0.2399132800000000,  0.7600867200000000 ]
     mass: 14.006700
   - symbol: N  # 82
     coordinates: [  0.2399132800000000,  0.7600867200000000,  0.2600867200000000 ]
     mass: 14.006700
   - symbol: N  # 83
     coordinates: [  0.7600867200000000,  0.2600867200000000,  0.2399132800000000 ]
     mass: 14.006700
   - symbol: N  # 84
     coordinates: [  0.7399132800000000,  0.7399132800000000,  0.7399132800000000 ]
     mass: 14.006700
   - symbol: N  # 85
     coordinates: [  0.7399132800000000,  0.7600867200000000,  0.2399132800000000 ]
     mass: 14.006700
   - symbol: N  # 86
     coordinates: [  0.7600867200000000,  0.2399132800000000,  0.7399132800000000 ]
     mass: 14.006700
   - symbol: N  # 87
     coordinates: [  0.2399132800000000,  0.7399132800000000,  0.7600867200000000 ]
     mass: 14.006700
   - symbol: N  # 88
     coordinates: [  0.2600867200000000,  0.2600867200000000,  0.2600867200000000 ]
     mass: 14.006700
   - symbol: V  # 89
     coordinates: [  0.3703297600000000,  0.1296702400000000,  0.8703297600000000 ]
     mass: 50.941500
   - symbol: V  # 90
     coordinates: [  0.1296702400000000,  0.8703297600000000,  0.3703297600000000 ]
     mass: 50.941500
   - symbol: V  # 91
     coordinates: [  0.8703297600000000,  0.3703297600000000,  0.1296702400000000 ]
     mass: 50.941500
   - symbol: V  # 92
     coordinates: [  0.6296702400000000,  0.6296702400000000,  0.6296702400000000 ]
     mass: 50.941500
   - symbol: V  # 93
     coordinates: [  0.6296702400000000,  0.8703297600000000,  0.1296702400000000 ]
     mass: 50.941500
   - symbol: V  # 94
     coordinates: [  0.8703297600000000,  0.1296702400000000,  0.6296702400000000 ]
     mass: 50.941500
   - symbol: V  # 95
     coordinates: [  0.1296702400000000,  0.6296702400000000,  0.8703297600000000 ]
     mass: 50.941500
   - symbol: V  # 96
     coordinates: [  0.3703297600000000,  0.3703297600000000,  0.3703297600000000 ]
     mass: 50.941500
   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
   - 81
   - 82
   - 83
   - 84
   - 85
   - 86
   - 87
   - 88
   - 89
   - 90
   - 91
   - 92
   - 93
   - 94
   - 95
   - 96

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