P-43n (218)¶

Date page updated: 2018-4-17
Space group type: P-43n (218) / P -4n 2 3
Number of formula units (Z): 8
Phonon raw data: mp-15500-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15500/
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:
- [    12.4895113700000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.4895113700000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.4895113700000007 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.8909045900000000,  0.8909045900000000,  0.8909045900000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.6090954100000000,  0.3909045900000000,  0.6090954100000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.3909045900000000,  0.6090954100000000,  0.6090954100000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.6090954100000000,  0.6090954100000000,  0.3909045900000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.8909045900000000,  0.1090954100000000,  0.1090954100000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.1090954100000000,  0.1090954100000000,  0.8909045900000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.1090954100000000,  0.8909045900000000,  0.1090954100000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.3909045900000000,  0.3909045900000000,  0.3909045900000000 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.6453588200000000,  0.8920084600000000,  0.6148989600000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.6453588200000000,  0.1079915400000000,  0.3851010400000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.8920084600000000,  0.6148989600000000,  0.6453588200000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.1079915400000000,  0.6148989600000000,  0.3546411800000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.6148989600000000,  0.6453588200000000,  0.8920084600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3851010400000000,  0.3546411800000000,  0.8920084600000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.8546411800000000,  0.8851010400000000,  0.3920084600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.8546411800000000,  0.1148989600000000,  0.6079915400000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.1453588200000000,  0.8851010400000000,  0.6079915400000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.1148989600000000,  0.6079915400000000,  0.8546411800000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6079915400000000,  0.1453588200000000,  0.8851010400000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.6079915400000000,  0.8546411800000000,  0.1148989600000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.8851010400000000,  0.3920084600000000,  0.8546411800000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.3920084600000000,  0.8546411800000000,  0.8851010400000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8851010400000000,  0.6079915400000000,  0.1453588200000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.1148989600000000,  0.3920084600000000,  0.1453588200000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.3920084600000000,  0.1453588200000000,  0.1148989600000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.3851010400000000,  0.6453588200000000,  0.1079915400000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.6148989600000000,  0.3546411800000000,  0.1079915400000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.8920084600000000,  0.3851010400000000,  0.3546411800000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.1079915400000000,  0.3851010400000000,  0.6453588200000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.3546411800000000,  0.1079915400000000,  0.6148989600000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.3546411800000000,  0.8920084600000000,  0.3851010400000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.1453588200000000,  0.1148989600000000,  0.3920084600000000 ]
  mass: 30.973762
- symbol: Ti # 33
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 35
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 36
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 37
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 38
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 40
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Sr # 41
  coordinates: [  0.1480523800000000,  0.1480523800000000,  0.1480523800000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.3519476200000000,  0.6480523800000000,  0.3519476200000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.6480523800000000,  0.3519476200000000,  0.3519476200000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.3519476200000000,  0.3519476200000000,  0.6480523800000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.1480523800000000,  0.8519476200000000,  0.8519476200000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.8519476200000000,  0.8519476200000000,  0.1480523800000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.8519476200000000,  0.1480523800000000,  0.8519476200000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.6480523800000000,  0.6480523800000000,  0.6480523800000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.9058675300000000,  0.8624861600000000,  0.6479230100000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.9058675300000000,  0.1375138400000000,  0.3520769900000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.8624861600000000,  0.6479230100000000,  0.9058675300000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.1375138400000000,  0.6479230100000000,  0.0941324700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.6479230100000000,  0.9058675300000000,  0.8624861600000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.3520769900000000,  0.0941324700000000,  0.8624861600000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.5941324700000000,  0.8520769900000000,  0.3624861600000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.5941324700000000,  0.1479230100000000,  0.6375138400000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.4058675300000000,  0.8520769900000000,  0.6375138400000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.1479230100000000,  0.6375138400000000,  0.5941324700000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.6375138400000000,  0.4058675300000000,  0.8520769900000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.6375138400000000,  0.5941324700000000,  0.1479230100000000 ]
  mass: 87.620000
- symbol: Sr # 61
  coordinates: [  0.8520769900000000,  0.3624861600000000,  0.5941324700000000 ]
  mass: 87.620000
- symbol: Sr # 62
  coordinates: [  0.3624861600000000,  0.5941324700000000,  0.8520769900000000 ]
  mass: 87.620000
- symbol: Sr # 63
  coordinates: [  0.8520769900000000,  0.6375138400000000,  0.4058675300000000 ]
  mass: 87.620000
- symbol: Sr # 64
  coordinates: [  0.1479230100000000,  0.3624861600000000,  0.4058675300000000 ]
  mass: 87.620000
- symbol: Sr # 65
  coordinates: [  0.3624861600000000,  0.4058675300000000,  0.1479230100000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.3520769900000000,  0.9058675300000000,  0.1375138400000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.6479230100000000,  0.0941324700000000,  0.1375138400000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.8624861600000000,  0.3520769900000000,  0.0941324700000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.1375138400000000,  0.3520769900000000,  0.9058675300000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.0941324700000000,  0.1375138400000000,  0.6479230100000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.0941324700000000,  0.8624861600000000,  0.3520769900000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.4058675300000000,  0.1479230100000000,  0.3624861600000000 ]
  mass: 87.620000
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.