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-5476-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-5476/
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:
- [     6.1014434000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.4338130600000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.6330098300000007 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.2120219600000000,  0.5977488600000000,  0.4604929900000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.7120219600000000,  0.9022511400000000,  0.5395070100000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.7879780400000000,  0.9022511400000000,  0.9604929900000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.2879780400000000,  0.5977488600000000,  0.0395070100000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.2879780400000000,  0.9022511400000000,  0.5395070100000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.7879780400000000,  0.5977488600000000,  0.4604929900000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.7120219600000000,  0.5977488600000000,  0.0395070100000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.2120219600000000,  0.9022511400000000,  0.9604929900000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.0000000000000000,  0.5255730400000000,  0.6436631700000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.5000000000000000,  0.9744269600000000,  0.3563368300000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.0000000000000000,  0.9744269600000000,  0.1436631700000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.5000000000000000,  0.5255730400000000,  0.8563368300000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.5000000000000000,  0.7479937800000001,  0.6475301200000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.0000000000000000,  0.7520062199999999,  0.3524698800000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.2500000000000000,  0.8877872400000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.7500000000000000,  0.6122127600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.2500000000000000,  0.6122127600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.7500000000000000,  0.8877872400000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.0000000000000000,  0.7479937800000001,  0.8524698800000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.5000000000000000,  0.7520062199999999,  0.1475301200000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.7120219600000000,  0.0977488600000000,  0.4604929900000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.2120219600000000,  0.4022511400000000,  0.5395070100000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.2879780400000000,  0.4022511400000000,  0.9604929900000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.7879780400000000,  0.0977488600000000,  0.0395070100000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7879780400000000,  0.4022511400000000,  0.5395070100000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.2879780400000000,  0.0977488600000000,  0.4604929900000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.2120219600000000,  0.0977488600000000,  0.0395070100000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.7120219600000000,  0.4022511400000000,  0.9604929900000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.5000000000000000,  0.0255730400000000,  0.6436631700000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.0000000000000000,  0.4744269600000000,  0.3563368300000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5000000000000000,  0.4744269600000000,  0.1436631700000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.0000000000000000,  0.0255730400000000,  0.8563368300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.0000000000000000,  0.2479937800000000,  0.6475301200000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.5000000000000000,  0.2520062200000000,  0.3524698800000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.7500000000000000,  0.3877872400000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.2500000000000000,  0.1122127600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.7500000000000000,  0.1122127600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2500000000000000,  0.3877872400000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5000000000000000,  0.2479937800000000,  0.8524698800000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.0000000000000000,  0.2520062200000000,  0.1475301200000000 ]
  mass: 18.998403
- symbol: Mg # 41
  coordinates: [  0.5000000000000000,  0.8809195900000000,  0.6569367699999999 ]
  mass: 24.305000
- symbol: Mg # 42
  coordinates: [  0.0000000000000000,  0.6190804100000000,  0.3430632300000000 ]
  mass: 24.305000
- symbol: Mg # 43
  coordinates: [  0.5000000000000000,  0.6190804100000000,  0.1569367700000000 ]
  mass: 24.305000
- symbol: Mg # 44
  coordinates: [  0.0000000000000000,  0.8809195900000000,  0.8430632300000001 ]
  mass: 24.305000
- symbol: Mg # 45
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 46
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 47
  coordinates: [  0.0000000000000000,  0.3809195900000000,  0.6569367699999999 ]
  mass: 24.305000
- symbol: Mg # 48
  coordinates: [  0.5000000000000000,  0.1190804100000000,  0.3430632300000000 ]
  mass: 24.305000
- symbol: Mg # 49
  coordinates: [  0.0000000000000000,  0.1190804100000000,  0.1569367700000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.5000000000000000,  0.3809195900000000,  0.8430632300000001 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Cs # 53
  coordinates: [  0.0000000000000000,  0.7450684000000000,  0.6069148800000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.5000000000000000,  0.7549316000000000,  0.3930851200000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.0000000000000000,  0.7549316000000000,  0.1069148800000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.5000000000000000,  0.7450684000000000,  0.8930851200000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.5000000000000000,  0.5483906600000000,  0.6387869700000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.0000000000000000,  0.9516093400000000,  0.3612130300000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.5000000000000000,  0.9516093400000000,  0.1387869700000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.0000000000000000,  0.5483906600000000,  0.8612130300000000 ]
  mass: 132.905452
- symbol: Cs # 61
  coordinates: [  0.5000000000000000,  0.2450684000000000,  0.6069148800000000 ]
  mass: 132.905452
- symbol: Cs # 62
  coordinates: [  0.0000000000000000,  0.2549316000000000,  0.3930851200000000 ]
  mass: 132.905452
- symbol: Cs # 63
  coordinates: [  0.5000000000000000,  0.2549316000000000,  0.1069148800000000 ]
  mass: 132.905452
- symbol: Cs # 64
  coordinates: [  0.0000000000000000,  0.2450684000000000,  0.8930851200000000 ]
  mass: 132.905452
- symbol: Cs # 65
  coordinates: [  0.0000000000000000,  0.0483906600000000,  0.6387869700000000 ]
  mass: 132.905452
- symbol: Cs # 66
  coordinates: [  0.5000000000000000,  0.4516093400000000,  0.3612130300000000 ]
  mass: 132.905452
- symbol: Cs # 67
  coordinates: [  0.0000000000000000,  0.4516093400000000,  0.1387869700000000 ]
  mass: 132.905452
- symbol: Cs # 68
  coordinates: [  0.5000000000000000,  0.0483906600000000,  0.8612130300000000 ]
  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.