Materials id 14428 / KNa4GaO4 / Pbca (61)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-14428-20180417.tar.lzma <./mp-14428-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-14428/ `_
Phonon band structure
----------------------
.. image:: mp-14428-band.png
Phonon DOS
-----------
.. image:: mp-14428-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-14428-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.9656899399999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 18.7335257900000016, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.5175715800000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2906987300000000, 0.2903830400000000, 0.1295032700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7906987300000000, 0.2096169600000000, 0.8704967300000001 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2093012700000000, 0.7096169600000000, 0.6295032699999999 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7093012700000000, 0.7903830400000000, 0.3704967300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7093012700000000, 0.7096169600000000, 0.8704967300000001 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2093012700000000, 0.7903830400000000, 0.1295032700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7906987300000000, 0.2903830400000000, 0.3704967300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2906987300000000, 0.2096169600000000, 0.6295032699999999 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7017437500000000, 0.8637458600000000, 0.6328803200000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2017437500000000, 0.6362541400000000, 0.3671196800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2017437500000000, 0.8637458600000000, 0.8671196799999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7017437500000000, 0.6362541400000000, 0.1328803200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2982562500000000, 0.1362541400000000, 0.3671196800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7982562500000000, 0.3637458600000000, 0.6328803200000001 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3873870000000000, 0.3740647700000000, 0.4642643900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8873870000000000, 0.1259352300000000, 0.5357356100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1126130000000000, 0.6259352300000000, 0.9642643900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6126130000000000, 0.8740647700000000, 0.0357356100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6126130000000000, 0.6259352300000000, 0.5357356100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1126130000000000, 0.8740647700000000, 0.4642643900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7982562500000000, 0.1362541400000000, 0.1328803200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8873870000000000, 0.3740647700000000, 0.0357356100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3873870000000000, 0.1259352300000000, 0.9642643900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3351838200000000, 0.0493816000000000, 0.6138256200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8351838200000000, 0.4506184000000000, 0.3861743800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1648161800000000, 0.9506184000000000, 0.1138256200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6648161800000000, 0.5493816000000000, 0.8861743800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6648161800000000, 0.9506184000000000, 0.3861743800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1648161800000000, 0.5493816000000000, 0.6138256200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8351838200000000, 0.0493816000000000, 0.8861743800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3351838200000000, 0.4506184000000000, 0.1138256200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2982562500000000, 0.3637458600000000, 0.8671196799999999 ]
mass: 15.999400
- symbol: Na # 33
coordinates: [ 0.4362299500000000, 0.2524769200000000, 0.9282518900000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.9362299500000000, 0.2475230800000000, 0.0717481100000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.0637700500000000, 0.7475230800000000, 0.4282518900000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.5637700500000000, 0.7524769200000000, 0.5717481100000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.5637700500000000, 0.7475230800000000, 0.0717481100000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0637700500000000, 0.7524769200000000, 0.9282518900000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.9362299500000000, 0.2524769200000000, 0.5717481100000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.4362299500000000, 0.2475230800000000, 0.4282518900000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.4229130700000000, 0.3221350300000000, 0.6759649400000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.5770869300000000, 0.8221350300000000, 0.8240350600000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.0770869300000000, 0.6778649700000000, 0.1759649400000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.0770869300000000, 0.8221350300000000, 0.6759649400000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.5770869300000000, 0.6778649700000000, 0.3240350600000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.4229130700000000, 0.1778649700000000, 0.1759649400000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.9229130700000000, 0.3221350300000000, 0.8240350600000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.6091103000000000, 0.3542801600000000, 0.1951990200000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.1091103000000000, 0.1457198400000000, 0.8048009800000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.8908897000000000, 0.6457198400000000, 0.6951990200000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.3908897000000000, 0.6457198400000000, 0.8048009800000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.8908897000000000, 0.8542801600000000, 0.1951990200000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.1091103000000000, 0.3542801600000000, 0.3048009800000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.6091103000000000, 0.1457198400000000, 0.6951990200000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.9042987600000000, 0.5669352200000000, 0.4441184300000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.4042987600000000, 0.9330647800000000, 0.5558815700000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.5957012400000000, 0.4330647800000000, 0.9441184300000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.0957012400000000, 0.0669352200000000, 0.0558815700000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.0957012400000000, 0.4330647800000000, 0.5558815700000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5957012400000000, 0.0669352200000000, 0.4441184300000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.4042987600000000, 0.5669352200000000, 0.0558815700000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.9042987600000000, 0.9330647800000000, 0.9441184300000000 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.9229130700000000, 0.1778649700000000, 0.3240350600000000 ]
mass: 22.989769
- symbol: Na # 64
coordinates: [ 0.3908897000000000, 0.8542801600000000, 0.3048009800000000 ]
mass: 22.989769
- symbol: K # 65
coordinates: [ 0.4088173000000000, 0.5029674300000000, 0.3438232000000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.9088173000000001, 0.9970325700000000, 0.6561768000000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.0911827000000000, 0.4970325700000000, 0.8438232000000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.5911826999999999, 0.0029674300000000, 0.1561768000000000 ]
mass: 39.098300
- symbol: K # 69
coordinates: [ 0.5911826999999999, 0.4970325700000000, 0.6561768000000000 ]
mass: 39.098300
- symbol: K # 70
coordinates: [ 0.0911827000000000, 0.0029674300000000, 0.3438232000000000 ]
mass: 39.098300
- symbol: K # 71
coordinates: [ 0.9088173000000001, 0.5029674300000000, 0.1561768000000000 ]
mass: 39.098300
- symbol: K # 72
coordinates: [ 0.4088173000000000, 0.9970325700000000, 0.8438232000000000 ]
mass: 39.098300
- symbol: Ga # 73
coordinates: [ 0.7002175200000000, 0.3716462900000000, 0.4627738200000000 ]
mass: 69.723000
- symbol: Ga # 74
coordinates: [ 0.2002175200000000, 0.1283537100000000, 0.5372261800000000 ]
mass: 69.723000
- symbol: Ga # 75
coordinates: [ 0.7997824800000000, 0.6283537100000000, 0.9627738200000000 ]
mass: 69.723000
- symbol: Ga # 76
coordinates: [ 0.2997824800000000, 0.8716462900000000, 0.0372261800000000 ]
mass: 69.723000
- symbol: Ga # 77
coordinates: [ 0.2997824800000000, 0.6283537100000000, 0.5372261800000000 ]
mass: 69.723000
- symbol: Ga # 78
coordinates: [ 0.7997824800000000, 0.8716462900000000, 0.4627738200000000 ]
mass: 69.723000
- symbol: Ga # 79
coordinates: [ 0.2002175200000000, 0.3716462900000000, 0.0372261800000000 ]
mass: 69.723000
- symbol: Ga # 80
coordinates: [ 0.7002175200000000, 0.1283537100000000, 0.9627738200000000 ]
mass: 69.723000
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
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license