Materials id 18147 / LiGaSiO4 / R3 (146)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R3 (146) / R 3
- Number of formula units (Z): 18
- Phonon raw data: :download:`mp-18147-20180417.tar.lzma <./mp-18147-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-18147/ `_
Phonon band structure
----------------------
.. image:: mp-18147-band.png
Phonon DOS
-----------
.. image:: mp-18147-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-18147-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 13.6663139900000008, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -6.8331569800000000, 11.8353751000000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.0955828000000007 ] # c
points:
- symbol: Li # 1
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mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.1214749200000000, 0.6448174300000000, 0.7521327600000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.3551825700000000, 0.4766575000000000, 0.7521327600000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.5233425000000000, 0.8785250800000000, 0.7521327600000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.4769655800000000, 0.1260619300000000, 0.9158306000000001 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.8739380700000000, 0.3509036400000000, 0.9158306000000001 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.3157630200000000, 0.8563677500000000, 0.2491639400000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.7881415899999999, 0.9781507600000000, 0.0854661000000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.0218492400000000, 0.8099908300000001, 0.0854661000000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.1900091700000000, 0.2118584100000000, 0.0854661000000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.1436322500000000, 0.4593952600000000, 0.2491639400000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.5406047400000000, 0.6842369800000000, 0.2491639400000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.9824296900000000, 0.1897010900000000, 0.5824972700000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.4548082600000000, 0.3114840900000000, 0.4187994300000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.6885159100000000, 0.1433241600000000, 0.4187994300000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.8566758400000000, 0.5451917400000000, 0.4187994300000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.8102989100000000, 0.7927285900000000, 0.5824972700000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.2072714100000000, 0.0175703100000000, 0.5824972700000000 ]
mass: 6.941000
- symbol: O # 19
coordinates: [ 0.8813322700000000, 0.4370435300000000, 0.7403569900000000 ]
mass: 15.999400
- symbol: O # 20
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mass: 15.999400
- symbol: O # 21
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mass: 15.999400
- symbol: O # 22
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- symbol: O # 23
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- symbol: O # 24
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- symbol: O # 25
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- symbol: O # 90
coordinates: [ 0.3217018700000000, 0.3259889900000000, 0.4156812200000000 ]
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- symbol: Si # 91
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coordinates: [ 0.6537443100000000, 0.5304737000000000, 0.2493667500000000 ]
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- symbol: Si # 99
coordinates: [ 0.4695263000000000, 0.1232705800000000, 0.2493667500000000 ]
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- symbol: Si # 100
coordinates: [ 0.5290759700000000, 0.8796540300000000, 0.0828891200000000 ]
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- symbol: Si # 101
coordinates: [ 0.1203459700000000, 0.6494219400000000, 0.0828891200000000 ]
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- symbol: Si # 102
coordinates: [ 0.3505780600000000, 0.4709240300000000, 0.0828891200000000 ]
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coordinates: [ 0.5433960799999999, 0.6795890300000000, 0.5827000800000000 ]
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- symbol: Si # 105
coordinates: [ 0.1361929600000000, 0.4566039200000000, 0.5827000800000000 ]
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- symbol: Si # 106
coordinates: [ 0.1957426400000000, 0.2129873700000000, 0.4162224500000000 ]
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- symbol: Si # 107
coordinates: [ 0.7870126300000000, 0.9827552700000000, 0.4162224500000000 ]
mass: 28.085500
- symbol: Si # 108
coordinates: [ 0.0172447300000000, 0.8042573600000000, 0.4162224500000000 ]
mass: 28.085500
- symbol: Ga # 109
coordinates: [ 0.8623315400000000, 0.5432793600000000, 0.0840210200000000 ]
mass: 69.723000
- symbol: Ga # 110
coordinates: [ 0.4567206400000000, 0.3190521800000000, 0.0840210200000000 ]
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- symbol: Ga # 111
coordinates: [ 0.6809478200000000, 0.1376684600000000, 0.0840210200000000 ]
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- symbol: Ga # 112
coordinates: [ 0.4711358900000000, 0.1177229100000000, 0.5840510200000000 ]
mass: 69.723000
- symbol: Ga # 113
coordinates: [ 0.8822770900000000, 0.3534129800000000, 0.5840510200000000 ]
mass: 69.723000
- symbol: Ga # 114
coordinates: [ 0.6465870200000000, 0.5288641100000000, 0.5840510200000000 ]
mass: 69.723000
- symbol: Ga # 115
coordinates: [ 0.5289982100000000, 0.8766127000000000, 0.4173543600000000 ]
mass: 69.723000
- symbol: Ga # 116
coordinates: [ 0.1233873000000000, 0.6523855100000000, 0.4173543600000000 ]
mass: 69.723000
- symbol: Ga # 117
coordinates: [ 0.3476144900000000, 0.4710017900000000, 0.4173543600000000 ]
mass: 69.723000
- symbol: Ga # 118
coordinates: [ 0.1378025600000000, 0.4510562500000000, 0.9173843600000000 ]
mass: 69.723000
- symbol: Ga # 119
coordinates: [ 0.5489437500000000, 0.6867463100000000, 0.9173843600000000 ]
mass: 69.723000
- symbol: Ga # 120
coordinates: [ 0.3132536900000000, 0.8621974400000000, 0.9173843600000000 ]
mass: 69.723000
- symbol: Ga # 121
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mass: 69.723000
- symbol: Ga # 122
coordinates: [ 0.7900539700000000, 0.9857188400000000, 0.7506876900000000 ]
mass: 69.723000
- symbol: Ga # 123
coordinates: [ 0.0142811600000000, 0.8043351200000000, 0.7506876900000000 ]
mass: 69.723000
- symbol: Ga # 124
coordinates: [ 0.8044692300000000, 0.7843895800000000, 0.2507176900000000 ]
mass: 69.723000
- symbol: Ga # 125
coordinates: [ 0.2156104200000000, 0.0200796400000000, 0.2507176900000000 ]
mass: 69.723000
- symbol: Ga # 126
coordinates: [ 0.9799203600000000, 0.1955307700000000, 0.2507176900000000 ]
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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
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