Imma (74)¶

Date page updated: 2018-4-17
Space group type: Imma (74) / -I 2b 2
Number of formula units (Z): 4
Phonon raw data: mp-23768-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23768/

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:
- [     7.2337536399999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.5074101700000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.2774949099999997 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.1103513200000000,  0.9104815400000000,  0.8801066800000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.3896486800000000,  0.0895184600000000,  0.3801066800000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.1103513200000000,  0.0895184600000000,  0.1198933200000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.3896486800000000,  0.9104815400000000,  0.6198933200000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.8896486800000000,  0.9104815400000000,  0.8801066800000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.6103513200000000,  0.9104815400000000,  0.6198933200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.8896486800000000,  0.0895184600000000,  0.1198933200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.6103513200000000,  0.0895184600000000,  0.3801066800000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.6103513200000000,  0.4104815400000000,  0.3801066800000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.8896486800000000,  0.5895184600000000,  0.8801066800000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.6103513200000000,  0.5895184600000000,  0.6198933200000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8896486800000000,  0.4104815400000000,  0.1198933200000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.3896486800000000,  0.4104815400000000,  0.3801066800000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.1103513200000000,  0.4104815400000000,  0.1198933200000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.3896486800000000,  0.5895184600000000,  0.6198933200000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.1103513200000000,  0.5895184600000000,  0.8801066800000000 ]
  mass: 1.007940
- symbol: O  # 17
  coordinates: [  0.5000000000000000,  0.4344279900000000,  0.2949880600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5000000000000000,  0.9344279900000000,  0.7050119400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5000000000000000,  0.0655720100000000,  0.2949880600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5000000000000000,  0.5655720100000000,  0.7050119400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0000000000000000,  0.9344279900000000,  0.7949880600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0000000000000000,  0.4344279900000000,  0.2050119400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0000000000000000,  0.5655720100000000,  0.7949880600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0000000000000000,  0.0655720100000000,  0.2050119400000000 ]
  mass: 15.999400
- symbol: F  # 25
  coordinates: [  0.7192604500000001,  0.1281441500000000,  0.9502078200000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.6950508200000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.3049491800000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.7807395499999999,  0.1281441500000000,  0.5497921800000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.2192604500000000,  0.8718558500000000,  0.4502078200000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.7807395499999999,  0.8718558500000000,  0.4502078200000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.2192604500000000,  0.1281441500000000,  0.5497921800000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.2807395500000000,  0.8718558500000000,  0.0497921800000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.7192604500000001,  0.8718558500000000,  0.0497921800000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.2807395500000000,  0.1281441500000000,  0.9502078200000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.2192604500000000,  0.6281441500000000,  0.4502078200000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.1950508200000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.8049491800000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2807395500000000,  0.6281441500000000,  0.0497921800000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.7192604500000001,  0.3718558500000000,  0.9502078200000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.2807395500000000,  0.3718558500000000,  0.9502078200000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7192604500000001,  0.6281441500000000,  0.0497921800000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.7807395499999999,  0.3718558500000000,  0.5497921800000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.2192604500000000,  0.3718558500000000,  0.5497921800000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.7807395499999999,  0.6281441500000000,  0.4502078200000000 ]
  mass: 18.998403
- symbol: Al # 45
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Zn # 49
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  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
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

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.