Cm (8)¶

Date page updated: 2018-4-17
Space group type: Cm (8) / C -2y
Number of formula units (Z): 28
Phonon raw data: mp-531340-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-531340/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [     9.9559931299999995,     0.0000000000000000,     0.0001192000000000 ] # a
- [     0.0000000000000000,     5.7164456699999997,     0.0000000000000000 ] # b
- [    -3.4339291300000001,     0.0000000000000000,    32.7313584400000011 ] # c
points:
- symbol: Al # 1
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  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.6097034700000000,  0.7497785400000000,  0.0723157200000000 ]
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- symbol: Al # 3
  coordinates: [  0.7164302200000000,  0.0000000000000000,  0.1411134700000000 ]
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- symbol: Al # 4
  coordinates: [  0.7743367200000000,  0.0000000000000000,  0.3023429200000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.6097034700000000,  0.2502214600000000,  0.0723157200000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.8245706100000000,  0.2567039300000000,  0.2145012300000000 ]
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- symbol: Al # 7
  coordinates: [  0.4293107300000000,  0.0000000000000000,  0.2838900600000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.4866381200000000,  0.0000000000000000,  0.4441494000000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.8245706100000000,  0.7432960700000000,  0.2145012300000000 ]
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- symbol: Al # 10
  coordinates: [  0.5373466200000000,  0.2570279400000000,  0.3571552000000000 ]
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- symbol: Al # 11
  coordinates: [  0.6418082600000000,  0.5000000000000000,  0.4266768100000000 ]
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- symbol: Al # 12
  coordinates: [  0.7490771500000000,  0.2449220400000000,  0.5001763600000000 ]
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- symbol: Al # 13
  coordinates: [  0.5373466200000000,  0.7429720600000000,  0.3571552000000000 ]
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- symbol: Al # 14
  coordinates: [  0.7490771500000000,  0.7550779600000000,  0.5001763600000000 ]
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- symbol: Al # 15
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- symbol: Al # 16
  coordinates: [  0.9611442100000001,  0.7507643899999999,  0.6427042600000000 ]
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- symbol: Al # 17
  coordinates: [  0.9611442100000001,  0.2492356100000000,  0.6427042600000000 ]
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- symbol: Al # 18
  coordinates: [  0.9286186500000000,  0.5000000000000000,  0.7858114100000000 ]
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- symbol: Al # 19
  coordinates: [  0.0694224500000000,  0.5000000000000000,  0.7140292700000000 ]
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- symbol: Al # 20
  coordinates: [  0.6779880300000000,  0.7506287300000000,  0.7858003200000000 ]
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- symbol: Al # 21
  coordinates: [  0.6779880300000000,  0.2493712700000000,  0.7858003200000000 ]
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- symbol: Al # 22
  coordinates: [  0.1480204900000000,  0.0000000000000000,  0.9289740300000000 ]
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- symbol: Al # 23
  coordinates: [  0.7113945600000000,  0.0000000000000000,  0.6429578300000000 ]
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- symbol: Al # 24
  coordinates: [  0.7867285400000000,  0.5000000000000000,  0.8568763200000000 ]
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- symbol: Al # 25
  coordinates: [  0.8935953300000000,  0.7463094500000000,  0.9292242800000000 ]
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- symbol: Al # 26
  coordinates: [  0.8935953300000000,  0.2536905500000000,  0.9292242800000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.5064088800000000,  0.5000000000000000,  0.0034461300000000 ]
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- symbol: Al # 28
  coordinates: [  0.1624892700000000,  0.5000000000000000,  0.9830975700000000 ]
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- symbol: Al # 29
  coordinates: [  0.0615448900000000,  0.0000000000000000,  0.1609238600000000 ]
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- symbol: Al # 30
  coordinates: [  0.1097034700000000,  0.2497785400000000,  0.0723157200000000 ]
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- symbol: Al # 31
  coordinates: [  0.2164302200000000,  0.5000000000000000,  0.1411134700000000 ]
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- symbol: Al # 32
  coordinates: [  0.2743367200000000,  0.5000000000000000,  0.3023429200000000 ]
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- symbol: Al # 33
  coordinates: [  0.1097034700000000,  0.7502214600000000,  0.0723157200000000 ]
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- symbol: Al # 34
  coordinates: [  0.3245706100000000,  0.7567039300000000,  0.2145012300000000 ]
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- symbol: Al # 35
  coordinates: [  0.9293107300000000,  0.5000000000000000,  0.2838900600000000 ]
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- symbol: Al # 36
  coordinates: [  0.9866381200000000,  0.5000000000000000,  0.4441494000000000 ]
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- symbol: Al # 37
  coordinates: [  0.3245706100000000,  0.2432960700000000,  0.2145012300000000 ]
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- symbol: Al # 38
  coordinates: [  0.0373466200000000,  0.7570279400000000,  0.3571552000000000 ]
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- symbol: Al # 39
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- symbol: Al # 40
  coordinates: [  0.2490771500000000,  0.7449220400000000,  0.5001763600000000 ]
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- symbol: Al # 41
  coordinates: [  0.0373466200000000,  0.2429720600000000,  0.3571552000000000 ]
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- symbol: Al # 42
  coordinates: [  0.2490771500000000,  0.2550779600000000,  0.5001763600000000 ]
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- symbol: Al # 43
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- symbol: Al # 44
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- symbol: Al # 45
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- symbol: Al # 46
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- symbol: Al # 47
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- symbol: Al # 48
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- symbol: Al # 49
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- symbol: Al # 50
  coordinates: [  0.6480204899999999,  0.5000000000000000,  0.9289740300000000 ]
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- symbol: Al # 51
  coordinates: [  0.2113945600000000,  0.5000000000000000,  0.6429578300000000 ]
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- symbol: Al # 52
  coordinates: [  0.2867285400000000,  0.0000000000000000,  0.8568763200000000 ]
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- symbol: Al # 53
  coordinates: [  0.3935953300000000,  0.2463094500000000,  0.9292242800000000 ]
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- symbol: Al # 54
  coordinates: [  0.3935953300000000,  0.7536905500000000,  0.9292242800000000 ]
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- symbol: Al # 55
  coordinates: [  0.0064088800000000,  0.0000000000000000,  0.0034461300000000 ]
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- symbol: Al # 56
  coordinates: [  0.6624892700000000,  0.0000000000000000,  0.9830975700000000 ]
  mass: 26.981539
- symbol: Mg # 57
  coordinates: [  0.3457679600000000,  0.0000000000000000,  0.0206408900000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.3601720600000000,  0.5000000000000000,  0.0717661400000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.3727771200000000,  0.0000000000000000,  0.1248778400000000 ]
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- symbol: Mg # 60
  coordinates: [  0.5707670600000000,  0.0000000000000000,  0.2140247000000000 ]
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- symbol: Mg # 61
  coordinates: [  0.5854661799999999,  0.5000000000000000,  0.2681648300000000 ]
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- symbol: Mg # 62
  coordinates: [  0.6935763900000000,  0.5000000000000000,  0.5865500700000000 ]
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- symbol: Mg # 63
  coordinates: [  0.7832441400000000,  0.5000000000000000,  0.3565995900000000 ]
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- symbol: Mg # 64
  coordinates: [  0.9090207800000000,  0.0000000000000000,  0.7318069900000000 ]
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- symbol: Mg # 84
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- symbol: O  # 85
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Citation¶

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 References and citations.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.