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-24662-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-24662/
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:
- [     5.9702435400000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.9753547999999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.3467155000000002 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.5000000000000000,  0.2603950700000000,  0.1429330700000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0000000000000000,  0.2396049300000000,  0.8570669300000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5000000000000000,  0.2396049300000000,  0.6429330700000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0000000000000000,  0.2603950700000000,  0.3570669300000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.5000000000000000,  0.4751656100000000,  0.3541138300000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.0000000000000000,  0.0248343900000000,  0.6458861700000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.5000000000000000,  0.0248343900000000,  0.8541138300000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.0000000000000000,  0.4751656100000000,  0.1458861700000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.2500000000000000,  0.1155544900000000,  0.2500000000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.7500000000000000,  0.3844455100000000,  0.7500000000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2500000000000000,  0.3844455100000000,  0.7500000000000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.7500000000000000,  0.1155544900000000,  0.2500000000000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7838894600000000,  0.3999621700000000,  0.9623902500000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2838894600000000,  0.1000378300000000,  0.0376097500000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7838894600000000,  0.1000378300000000,  0.4623902500000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.2838894600000000,  0.3999621700000000,  0.5376097500000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.2161105400000000,  0.3999621700000000,  0.9623902500000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.7161105400000000,  0.1000378300000000,  0.0376097500000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.7161105400000000,  0.3999621700000000,  0.5376097500000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2161105400000000,  0.1000378300000000,  0.4623902500000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.0000000000000000,  0.7603950700000000,  0.1429330700000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.5000000000000000,  0.7396049300000000,  0.8570669300000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.0000000000000000,  0.7396049300000000,  0.6429330700000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.5000000000000000,  0.7603950700000000,  0.3570669300000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.0000000000000000,  0.9751656100000000,  0.3541138300000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.5000000000000000,  0.5248343900000000,  0.6458861700000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.0000000000000000,  0.5248343900000000,  0.8541138300000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.5000000000000000,  0.9751656100000000,  0.1458861700000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.7500000000000000,  0.6155544900000000,  0.2500000000000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.2500000000000000,  0.8844455100000000,  0.7500000000000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.7500000000000000,  0.8844455100000000,  0.7500000000000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.2500000000000000,  0.6155544900000000,  0.2500000000000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.2838894600000000,  0.8999621700000000,  0.9623902500000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.7838894600000000,  0.6000378300000000,  0.0376097500000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.2838894600000000,  0.6000378300000000,  0.4623902500000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.7838894600000000,  0.8999621700000000,  0.5376097500000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.7161105400000000,  0.8999621700000000,  0.9623902500000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.2161105400000000,  0.6000378300000000,  0.0376097500000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.2161105400000000,  0.8999621700000000,  0.5376097500000000 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.7161105400000000,  0.6000378300000000,  0.4623902500000000 ]
  mass: 1.007940
- symbol: Mg # 41
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 42
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 43
  coordinates: [  0.5000000000000000,  0.1256819700000000,  0.1554761400000000 ]
  mass: 24.305000
- symbol: Mg # 44
  coordinates: [  0.0000000000000000,  0.3743180300000000,  0.8445238600000000 ]
  mass: 24.305000
- symbol: Mg # 45
  coordinates: [  0.5000000000000000,  0.3743180300000000,  0.6554761400000000 ]
  mass: 24.305000
- symbol: Mg # 46
  coordinates: [  0.0000000000000000,  0.1256819700000000,  0.3445238600000000 ]
  mass: 24.305000
- symbol: Mg # 47
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 48
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 49
  coordinates: [  0.0000000000000000,  0.6256819700000000,  0.1554761400000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.5000000000000000,  0.8743180300000000,  0.8445238600000000 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.0000000000000000,  0.8743180300000000,  0.6554761400000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.5000000000000000,  0.6256819700000000,  0.3445238600000000 ]
  mass: 24.305000
- symbol: Rb # 53
  coordinates: [  0.5000000000000000,  0.4620525000000000,  0.1392486400000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.0000000000000000,  0.0379475000000000,  0.8607513600000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.5000000000000000,  0.0379475000000000,  0.6392486400000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.0000000000000000,  0.4620525000000000,  0.3607513600000000 ]
  mass: 85.467800
- symbol: Rb # 57
  coordinates: [  0.5000000000000000,  0.2578147800000000,  0.3959244000000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.0000000000000000,  0.2421852200000000,  0.6040756000000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.5000000000000000,  0.2421852200000000,  0.8959244000000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.0000000000000000,  0.2578147800000000,  0.1040756000000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.0000000000000000,  0.9620525000000000,  0.1392486400000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.5000000000000000,  0.5379475000000000,  0.8607513600000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.0000000000000000,  0.5379475000000000,  0.6392486400000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.5000000000000000,  0.9620525000000000,  0.3607513600000000 ]
  mass: 85.467800
- symbol: Rb # 65
  coordinates: [  0.0000000000000000,  0.7578147800000000,  0.3959244000000000 ]
  mass: 85.467800
- symbol: Rb # 66
  coordinates: [  0.5000000000000000,  0.7421852200000000,  0.6040756000000000 ]
  mass: 85.467800
- symbol: Rb # 67
  coordinates: [  0.0000000000000000,  0.7421852200000000,  0.8959244000000000 ]
  mass: 85.467800
- symbol: Rb # 68
  coordinates: [  0.5000000000000000,  0.7578147800000000,  0.1040756000000000 ]
  mass: 85.467800
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.