Materials id 18194 / TbLi(PO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-18194-band.png

Phonon DOS

../../_images/mp-18194-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18194-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    16.2678319299999998,     0.0000000000000000,     0.0028889600000000 ] # a
- [     0.0000000000000000,     7.0148337900000000,     0.0000000000000000 ] # b
- [    -5.6575783599999996,     0.0000000000000000,     7.7461136000000002 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5000000000000000,  0.2070524900000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5000000000000000,  0.7929475100000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.0000000000000000,  0.7070524900000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.2929475100000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: O  # 5
  coordinates: [  0.6124029200000000,  0.2172047400000000,  0.6824536600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5641673600000000,  0.9985629900000000,  0.9259948800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4358326400000000,  0.9985629900000000,  0.5740051200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4358326400000000,  0.0014370100000000,  0.0740051200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5641673600000000,  0.0014370100000000,  0.4259948800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2551495000000000,  0.9237000900000000,  0.3522032100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2448505000000000,  0.4237000900000000,  0.1477967900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7448505000000000,  0.0762999100000000,  0.6477967900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7551495000000000,  0.5762999100000000,  0.8522032100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1557731200000000,  0.6264304500000000,  0.2344248200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4301622400000000,  0.4185576900000000,  0.2750552900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8875970800000000,  0.7172047400000000,  0.8175463400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3875970800000000,  0.7827952600000000,  0.3175463400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1124029200000000,  0.2827952600000000,  0.1824536600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5698377600000000,  0.5814423100000000,  0.7249447100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4301622400000000,  0.5814423100000000,  0.7750552900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5698377600000000,  0.4185576900000000,  0.2249447100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8442268800000000,  0.3735695500000000,  0.7655751800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6273593700000000,  0.6147665500000000,  0.5248189300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8726406300000000,  0.1147665500000000,  0.9751810700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3726406300000000,  0.3852334500000000,  0.4751810700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1273593700000000,  0.8852334500000000,  0.0248189300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6557731200000000,  0.8735695500000000,  0.7344248200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3442268800000000,  0.1264304500000000,  0.2655751800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1124029200000000,  0.7172047400000000,  0.6824536600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0641673600000000,  0.4985629900000000,  0.9259948800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9358326400000000,  0.4985629900000000,  0.5740051200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9358326400000000,  0.5014370100000000,  0.0740051200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0641673600000000,  0.5014370100000000,  0.4259948800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7551495000000000,  0.4237000900000000,  0.3522032100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7448505000000000,  0.9237000900000000,  0.1477967900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2448505000000000,  0.5762999100000000,  0.6477967900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2551495000000000,  0.0762999100000000,  0.8522032100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6557731200000000,  0.1264304500000000,  0.2344248200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9301622400000000,  0.9185576900000000,  0.2750552900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3875970800000000,  0.2172047400000000,  0.8175463400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8875970800000000,  0.2827952600000000,  0.3175463400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6124029200000000,  0.7827952600000000,  0.1824536600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0698377600000000,  0.0814423100000000,  0.7249447100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9301622400000000,  0.0814423100000000,  0.7750552900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0698377600000000,  0.9185576900000000,  0.2249447100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3442268800000000,  0.8735695500000000,  0.7655751800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1273593700000000,  0.1147665500000000,  0.5248189300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3726406300000000,  0.6147665500000000,  0.9751810700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8726406300000000,  0.8852334500000000,  0.4751810700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6273593700000000,  0.3852334500000000,  0.0248189300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1557731200000000,  0.3735695500000000,  0.7344248200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8442268800000000,  0.6264304500000000,  0.2655751800000000 ]
  mass: 15.999400
- symbol: P  # 53
  coordinates: [  0.1366870300000000,  0.4487251800000000,  0.1147550100000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.1456285600000000,  0.8520250400000000,  0.1947331200000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.3543714400000000,  0.3520250400000000,  0.3052668800000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.8543714400000000,  0.1479749600000000,  0.8052668800000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.6456285600000000,  0.6479749600000000,  0.6947331200000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.8633129700000000,  0.5512748200000001,  0.8852449900000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.3633129700000000,  0.9487251799999999,  0.3852449900000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.6366870300000000,  0.0512748200000000,  0.6147550100000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.6366870300000000,  0.9487251799999999,  0.1147550100000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.6456285600000000,  0.3520250400000000,  0.1947331200000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.8543714400000000,  0.8520250400000000,  0.3052668800000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.3543714400000000,  0.6479749600000000,  0.8052668800000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.1456285600000000,  0.1479749600000000,  0.6947331200000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.3633129700000000,  0.0512748200000000,  0.8852449900000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.8633129700000000,  0.4487251800000000,  0.3852449900000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.1366870300000000,  0.5512748200000001,  0.6147550100000000 ]
  mass: 30.973762
- symbol: Tb # 69
  coordinates: [  0.5000000000000000,  0.7048080600000000,  0.2500000000000000 ]
  mass: 158.925350
- symbol: Tb # 70
  coordinates: [  0.5000000000000000,  0.2951919400000000,  0.7500000000000000 ]
  mass: 158.925350
- symbol: Tb # 71
  coordinates: [  0.0000000000000000,  0.2048080600000000,  0.2500000000000000 ]
  mass: 158.925350
- symbol: Tb # 72
  coordinates: [  0.0000000000000000,  0.7951919400000000,  0.7500000000000000 ]
  mass: 158.925350
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.

license