Cmce (64)¶

Date page updated: 2018-4-17
Space group type: Cmce (64) / -C 2bc 2
Number of formula units (Z): 4
Phonon raw data: mp-17951-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17951/
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:
- [     6.1741699700000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.3821932399999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.8040543099999997 ] # c
points:
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  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.2163104700000000,  0.3987367000000000,  0.5369560500000000 ]
  mass: 18.998403
- symbol: F  # 3
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  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.7836895300000000,  0.1012633000000000,  0.0369560500000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.7836895300000000,  0.3987367000000000,  0.5369560500000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.2836895300000000,  0.1012633000000000,  0.4630439500000000 ]
  mass: 18.998403
- symbol: F  # 7
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- symbol: F  # 8
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- symbol: F  # 9
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- symbol: F  # 10
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  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.5000000000000000,  0.4747055300000000,  0.1455139200000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.0000000000000000,  0.0252944700000000,  0.8544860800000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.0000000000000000,  0.2428430400000000,  0.6500876200000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5000000000000000,  0.2571569600000000,  0.3499123800000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.7500000000000000,  0.3868138300000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.2500000000000000,  0.1131861700000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.7500000000000000,  0.1131861700000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.2500000000000000,  0.3868138300000000,  0.7500000000000000 ]
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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
  coordinates: [  0.7163104700000000,  0.8987367000000001,  0.5369560500000000 ]
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- symbol: F  # 23
  coordinates: [  0.7836895300000000,  0.8987367000000001,  0.9630439500000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2836895300000000,  0.6012632999999999,  0.0369560500000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.2836895300000000,  0.8987367000000001,  0.5369560500000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.7836895300000000,  0.6012632999999999,  0.4630439500000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.7163104700000000,  0.6012632999999999,  0.0369560500000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2163104700000000,  0.8987367000000001,  0.9630439500000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.0000000000000000,  0.5252944700000000,  0.6455139200000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.5000000000000000,  0.9747055300000000,  0.3544860800000000 ]
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- symbol: F  # 31
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- symbol: F  # 32
  coordinates: [  0.5000000000000000,  0.5252944700000000,  0.8544860800000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.5000000000000000,  0.7428430400000000,  0.6500876200000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0000000000000000,  0.7571569600000000,  0.3499123800000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.2500000000000000,  0.8868138300000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.7500000000000000,  0.6131861700000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2500000000000000,  0.6131861700000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7500000000000000,  0.8868138300000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.0000000000000000,  0.7428430400000000,  0.8499123800000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.5000000000000000,  0.7571569600000000,  0.1500876200000000 ]
  mass: 18.998403
- symbol: Zn # 41
  coordinates: [  0.0000000000000000,  0.3773788200000000,  0.6548916000000000 ]
  mass: 65.409000
- symbol: Zn # 42
  coordinates: [  0.5000000000000000,  0.1226211800000000,  0.3451084000000000 ]
  mass: 65.409000
- symbol: Zn # 43
  coordinates: [  0.0000000000000000,  0.1226211800000000,  0.1548916000000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.5000000000000000,  0.3773788200000000,  0.8451084000000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.5000000000000000,  0.8773788200000000,  0.6548916000000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.0000000000000000,  0.6226211800000000,  0.3451084000000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.5000000000000000,  0.6226211800000000,  0.1548916000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.0000000000000000,  0.8773788200000000,  0.8451084000000000 ]
  mass: 65.409000
- symbol: Zn # 51
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 52
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Cs # 53
  coordinates: [  0.5000000000000000,  0.2433355900000000,  0.6108427200000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.0000000000000000,  0.2566644100000000,  0.3891572800000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.5000000000000000,  0.2566644100000000,  0.1108427200000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.0000000000000000,  0.2433355900000000,  0.8891572800000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.0000000000000000,  0.0422577300000000,  0.6386784000000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.5000000000000000,  0.4577422700000000,  0.3613216000000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.0000000000000000,  0.4577422700000000,  0.1386784000000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.5000000000000000,  0.0422577300000000,  0.8613216000000000 ]
  mass: 132.905452
- symbol: Cs # 61
  coordinates: [  0.0000000000000000,  0.7433355900000000,  0.6108427200000000 ]
  mass: 132.905452
- symbol: Cs # 62
  coordinates: [  0.5000000000000000,  0.7566644100000000,  0.3891572800000000 ]
  mass: 132.905452
- symbol: Cs # 63
  coordinates: [  0.0000000000000000,  0.7566644100000000,  0.1108427200000000 ]
  mass: 132.905452
- symbol: Cs # 64
  coordinates: [  0.5000000000000000,  0.7433355900000000,  0.8891572800000000 ]
  mass: 132.905452
- symbol: Cs # 65
  coordinates: [  0.5000000000000000,  0.5422577300000000,  0.6386784000000000 ]
  mass: 132.905452
- symbol: Cs # 66
  coordinates: [  0.0000000000000000,  0.9577422700000000,  0.3613216000000000 ]
  mass: 132.905452
- symbol: Cs # 67
  coordinates: [  0.5000000000000000,  0.9577422700000000,  0.1386784000000000 ]
  mass: 132.905452
- symbol: Cs # 68
  coordinates: [  0.0000000000000000,  0.5422577300000000,  0.8613216000000000 ]
  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
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.