Pbcn (60)¶

Date page updated: 2018-4-17
Space group type: Pbcn (60) / -P 2n 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14380-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14380/
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:
- [     8.3272144800000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3825795099999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.1612060599999996 ] # c
points:
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  mass: 18.998403
- symbol: F  # 2
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  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.2138946000000000,  0.7796866300000000,  0.3788757800000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.7138946000000000,  0.7203133700000000,  0.6211242200000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.7138946000000000,  0.2796866300000000,  0.1211242200000000 ]
  mass: 18.998403
- symbol: F  # 6
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  mass: 18.998403
- symbol: F  # 7
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  mass: 18.998403
- symbol: F  # 8
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  mass: 18.998403
- symbol: F  # 9
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  mass: 18.998403
- symbol: F  # 10
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  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.3021845400000000,  0.5006104700000000,  0.4811180600000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.8021845399999999,  0.9993895300000000,  0.5188819400000000 ]
  mass: 18.998403
- symbol: F  # 13
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- symbol: F  # 14
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- symbol: F  # 15
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- symbol: F  # 16
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  mass: 18.998403
- symbol: F  # 17
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  mass: 18.998403
- symbol: F  # 18
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- symbol: F  # 19
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- symbol: F  # 20
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- symbol: F  # 21
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- symbol: F  # 22
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- symbol: F  # 23
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- symbol: F  # 24
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- symbol: F  # 25
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- symbol: F  # 26
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  mass: 18.998403
- symbol: F  # 27
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  mass: 18.998403
- symbol: F  # 28
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- symbol: F  # 29
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- symbol: F  # 30
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- symbol: F  # 31
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- symbol: F  # 32
  coordinates: [  0.2123658700000000,  0.5819999600000000,  0.2623654100000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.2179498900000000,  0.1873061400000000,  0.5932555100000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.7179498900000000,  0.3126938600000000,  0.4067444900000000 ]
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- symbol: F  # 35
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- symbol: F  # 36
  coordinates: [  0.7820501100000000,  0.1873061400000000,  0.9067444900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.7820501100000000,  0.8126938600000000,  0.4067444900000000 ]
  mass: 18.998403
- symbol: F  # 38
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- symbol: F  # 39
  coordinates: [  0.7179498900000000,  0.6873061400000000,  0.9067444900000000 ]
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- symbol: F  # 40
  coordinates: [  0.2179498900000000,  0.8126938600000000,  0.0932555100000000 ]
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- symbol: F  # 41
  coordinates: [  0.4798325500000000,  0.1190844700000000,  0.4656420200000000 ]
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- symbol: F  # 42
  coordinates: [  0.9798325500000000,  0.3809155300000000,  0.5343579800000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.0201674500000000,  0.3809155300000000,  0.9656420200000000 ]
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- symbol: F  # 44
  coordinates: [  0.5201674500000000,  0.1190844700000000,  0.0343579800000000 ]
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- symbol: F  # 45
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- symbol: F  # 46
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- symbol: F  # 47
  coordinates: [  0.9798325500000000,  0.6190844700000000,  0.0343579800000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.4802203500000000,  0.6571122000000000,  0.3863433600000000 ]
  mass: 18.998403
- symbol: Na # 49
  coordinates: [  0.7468945700000000,  0.1424484700000000,  0.4257776900000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.2468945700000000,  0.3575515300000000,  0.5742223100000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.7531054300000000,  0.3575515300000000,  0.9257776900000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.2531054300000000,  0.1424484700000000,  0.0742223100000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.2531054300000000,  0.8575515300000000,  0.5742223100000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.7531054300000000,  0.6424484700000000,  0.4257776900000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.2468945700000000,  0.6424484700000000,  0.0742223100000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.7468945700000000,  0.8575515300000000,  0.9257776900000000 ]
  mass: 22.989769
- symbol: Sn # 57
  coordinates: [  0.2502034800000000,  0.1377005800000000,  0.4256300400000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.7497965200000000,  0.1377005800000000,  0.0743699600000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.2497965200000000,  0.3622994200000000,  0.9256300400000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.2497965200000000,  0.6377005800000000,  0.4256300400000000 ]
  mass: 118.710000
- symbol: Sn # 61
  coordinates: [  0.7502034800000000,  0.6377005800000000,  0.0743699600000000 ]
  mass: 118.710000
- symbol: Sn # 62
  coordinates: [  0.7497965200000000,  0.8622994200000000,  0.5743699600000000 ]
  mass: 118.710000
- symbol: Sn # 63
  coordinates: [  0.2502034800000000,  0.8622994200000000,  0.9256300400000000 ]
  mass: 118.710000
- symbol: Sn # 64
  coordinates: [  0.7502034800000000,  0.3622994200000000,  0.5743699600000000 ]
  mass: 118.710000
- symbol: Cs # 65
  coordinates: [  0.5000000000000000,  0.1200077600000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 66
  coordinates: [  0.0000000000000000,  0.3799922400000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 67
  coordinates: [  0.5000000000000000,  0.8799922400000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 68
  coordinates: [  0.0000000000000000,  0.0688187400000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 69
  coordinates: [  0.5000000000000000,  0.4311812600000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 70
  coordinates: [  0.0000000000000000,  0.9311812600000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 71
  coordinates: [  0.5000000000000000,  0.5688187400000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 72
  coordinates: [  0.0000000000000000,  0.6200077600000000,  0.7500000000000000 ]
  mass: 132.905452
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
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.