Materials id 4575 / MgGeO3 / Pbca (61)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pbca (61) / -P 2ac 2ab
- Number of formula units (Z): 16
- Phonon raw data: :download:`mp-4575-20180417.tar.lzma <./mp-4575-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-4575/ `_
Phonon band structure
----------------------
.. image:: mp-4575-band.png
Phonon DOS
-----------
.. image:: mp-4575-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-4575-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 5.3600946799999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 18.8804117100000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9561778699999994 ] # c
points:
- symbol: O # 1
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mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3712972600000000, 0.4441529800000000, 0.6773112700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6287027400000000, 0.9441529800000000, 0.8226887300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1287027400000000, 0.5558470200000000, 0.1773112700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1287027400000000, 0.9441529800000000, 0.6773112700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6287027400000000, 0.5558470200000000, 0.3226887300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3712972600000000, 0.0558470200000000, 0.1773112700000000 ]
mass: 15.999400
- symbol: O # 8
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mass: 15.999400
- symbol: O # 9
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mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3311843600000000, 0.4303341600000000, 0.9884326300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6688156400000000, 0.9303341600000000, 0.5115673700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1688156400000000, 0.5696658400000000, 0.4884326300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1688156400000000, 0.9303341600000000, 0.9884326300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6688156400000000, 0.5696658400000000, 0.0115673700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3311843600000000, 0.0696658400000000, 0.4884326300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8311843600000000, 0.4303341600000000, 0.5115673700000000 ]
mass: 15.999400
- symbol: O # 17
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mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1834951200000000, 0.5649489500000000, 0.8379359199999999 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8165048800000000, 0.0649489500000000, 0.6620640800000001 ]
mass: 15.999400
- symbol: O # 20
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mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3165048800000000, 0.4350510500000000, 0.3379359200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8165048800000000, 0.4350510500000000, 0.1620640800000000 ]
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- symbol: O # 23
coordinates: [ 0.1834951200000000, 0.9350510500000000, 0.3379359200000000 ]
mass: 15.999400
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coordinates: [ 0.6834951200000000, 0.5649489500000000, 0.6620640800000001 ]
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- symbol: O # 25
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- symbol: O # 26
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- symbol: O # 27
coordinates: [ 0.8355226900000000, 0.8071748000000000, 0.7910950600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3355226900000000, 0.6928252000000000, 0.2089049400000000 ]
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- symbol: O # 29
coordinates: [ 0.3355226900000000, 0.8071748000000000, 0.7089049400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8355226900000000, 0.6928252000000000, 0.2910950600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1644773100000000, 0.1928252000000000, 0.2089049400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6644773100000000, 0.3071748000000000, 0.7910950600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4821664400000000, 0.1785515300000000, 0.6596114700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9821664400000000, 0.3214484700000000, 0.3403885300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0178335600000000, 0.8214484700000000, 0.1596114700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5178335600000000, 0.6785515300000000, 0.8403885300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5178335600000000, 0.8214484700000000, 0.3403885300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.0178335600000000, 0.6785515300000000, 0.6596114700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9821664400000000, 0.1785515300000000, 0.8403885300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.4821664400000000, 0.3214484700000000, 0.1596114700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.4662340800000000, 0.3124380600000000, 0.4840834500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9662340800000000, 0.1875619400000000, 0.5159165500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0337659200000000, 0.6875619400000000, 0.9840834500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5337659200000000, 0.8124380600000000, 0.0159165500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5337659200000000, 0.6875619400000000, 0.5159165500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0337659200000000, 0.8124380600000000, 0.4840834500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9662340800000000, 0.3124380600000000, 0.0159165500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3165048800000000, 0.0649489500000000, 0.8379359199999999 ]
mass: 15.999400
- symbol: Mg # 49
coordinates: [ 0.1512453000000000, 0.1232395900000000, 0.6571599800000000 ]
mass: 24.305000
- symbol: Mg # 50
coordinates: [ 0.6512453000000000, 0.3767604100000000, 0.3428400200000000 ]
mass: 24.305000
- symbol: Mg # 51
coordinates: [ 0.3487547000000000, 0.8767604100000000, 0.1571599800000000 ]
mass: 24.305000
- symbol: Mg # 52
coordinates: [ 0.8487547000000000, 0.6232395900000000, 0.8428400200000000 ]
mass: 24.305000
- symbol: Mg # 53
coordinates: [ 0.8487547000000000, 0.8767604100000000, 0.3428400200000000 ]
mass: 24.305000
- symbol: Mg # 54
coordinates: [ 0.3487547000000000, 0.6232395900000000, 0.6571599800000000 ]
mass: 24.305000
- symbol: Mg # 55
coordinates: [ 0.6512453000000000, 0.1232395900000000, 0.8428400200000000 ]
mass: 24.305000
- symbol: Mg # 56
coordinates: [ 0.1512453000000000, 0.3767604100000000, 0.1571599800000000 ]
mass: 24.305000
- symbol: Mg # 57
coordinates: [ 0.1591942400000000, 0.3777817600000000, 0.5127870300000000 ]
mass: 24.305000
- symbol: Mg # 58
coordinates: [ 0.6591942400000000, 0.1222182400000000, 0.4872129700000000 ]
mass: 24.305000
- symbol: Mg # 59
coordinates: [ 0.3408057600000000, 0.6222182400000000, 0.0127870300000000 ]
mass: 24.305000
- symbol: Mg # 60
coordinates: [ 0.8408057600000000, 0.8777817600000000, 0.9872129700000000 ]
mass: 24.305000
- symbol: Mg # 61
coordinates: [ 0.8408057600000000, 0.6222182400000000, 0.4872129700000000 ]
mass: 24.305000
- symbol: Mg # 62
coordinates: [ 0.3408057600000000, 0.8777817600000000, 0.5127870300000000 ]
mass: 24.305000
- symbol: Mg # 63
coordinates: [ 0.6591942400000000, 0.3777817600000000, 0.9872129700000000 ]
mass: 24.305000
- symbol: Mg # 64
coordinates: [ 0.1591942400000000, 0.1222182400000000, 0.0127870300000000 ]
mass: 24.305000
- symbol: Ge # 65
coordinates: [ 0.4621855900000000, 0.2704310800000000, 0.6543052600000000 ]
mass: 72.640000
- symbol: Ge # 66
coordinates: [ 0.9621855900000000, 0.2295689200000000, 0.3456947400000000 ]
mass: 72.640000
- symbol: Ge # 67
coordinates: [ 0.0378144100000000, 0.7295689200000000, 0.1543052600000000 ]
mass: 72.640000
- symbol: Ge # 68
coordinates: [ 0.5378144100000000, 0.7704310800000000, 0.8456947400000000 ]
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- symbol: Ge # 69
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- symbol: Ge # 70
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- symbol: Ge # 71
coordinates: [ 0.9621855900000000, 0.2704310800000000, 0.8456947400000000 ]
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- symbol: Ge # 72
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- symbol: Ge # 73
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coordinates: [ 0.1940433600000000, 0.0276681500000000, 0.3401531800000000 ]
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- symbol: Ge # 75
coordinates: [ 0.8059566400000000, 0.5276681500000000, 0.1598468200000000 ]
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- symbol: Ge # 76
coordinates: [ 0.3059566400000000, 0.9723318500000000, 0.8401531800000001 ]
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coordinates: [ 0.3059566400000000, 0.5276681500000000, 0.3401531800000000 ]
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coordinates: [ 0.8059566400000000, 0.9723318500000000, 0.6598468199999999 ]
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- symbol: Ge # 79
coordinates: [ 0.1940433600000000, 0.4723318500000000, 0.8401531800000001 ]
mass: 72.640000
- symbol: Ge # 80
coordinates: [ 0.6940433600000000, 0.0276681500000000, 0.1598468200000000 ]
mass: 72.640000
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