Materials id 554641 / Sr3Mg(SiO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-554641-band.png

Phonon DOS

../../_images/mp-554641-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554641-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4367945199999994,     0.0000000000000000,    -0.0097535100000000 ] # a
- [     0.0000000000000000,     5.4519299200000004,     0.0000000000000000 ] # b
- [    -0.2033054500000000,     0.0000000000000000,    13.8582823400000006 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.5000000000000000,  0.4414477100000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.3267529700000000,  0.9823523900000000,  0.9124042900000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.6732470300000000,  0.0176476100000000,  0.0875957100000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.5000000000000000,  0.5585522900000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.3267529700000000,  0.0176476100000000,  0.4124042900000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.6732470300000000,  0.9823523900000000,  0.5875957100000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.0000000000000000,  0.9414477100000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.8267529700000000,  0.4823523900000000,  0.9124042900000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.1732470300000000,  0.5176476100000000,  0.0875957100000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.0000000000000000,  0.0585522900000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.8267529700000000,  0.5176476100000000,  0.4124042900000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.1732470300000000,  0.4823523900000000,  0.5875957100000000 ]
  mass: 87.620000
- symbol: Mg # 13
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 14
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 15
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Si # 17
  coordinates: [  0.6595971300000000,  0.0131604200000000,  0.3648143900000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.3404028700000000,  0.9868395800000000,  0.6351856100000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.3404028700000000,  0.0131604200000000,  0.1351856100000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6595971300000000,  0.9868395800000000,  0.8648143900000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.1595971300000000,  0.5131604200000000,  0.3648143900000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.8404028700000000,  0.4868395800000000,  0.6351856100000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.8404028700000000,  0.5131604200000000,  0.1351856100000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.1595971300000000,  0.4868395800000000,  0.8648143900000000 ]
  mass: 28.085500
- symbol: O  # 25
  coordinates: [  0.3276575800000000,  0.0771819500000000,  0.7456332200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6843934900000000,  0.5343467000000000,  0.0804076400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6723424200000000,  0.0771819500000000,  0.7543667800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6843934900000000,  0.4656533000000000,  0.5804076400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5747123500000000,  0.7938955599999999,  0.4237785600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5736899500000000,  0.2705770300000000,  0.3846968900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6723424200000000,  0.9228180499999999,  0.2543667800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4252876500000000,  0.7938955599999999,  0.0762214400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3156065100000000,  0.5343467000000000,  0.4195923600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4263100500000000,  0.7294229700000000,  0.6153031100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5747123500000000,  0.2061044400000000,  0.9237785600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4252876500000000,  0.2061044400000000,  0.5762214400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5736899500000000,  0.7294229700000000,  0.8846968900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4263100500000000,  0.2705770300000000,  0.1153031100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3156065100000000,  0.4656533000000000,  0.9195923600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3276575800000000,  0.9228180499999999,  0.2456332200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8276575800000000,  0.5771819500000001,  0.7456332200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1843934900000000,  0.0343467000000000,  0.0804076400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1723424200000000,  0.5771819500000001,  0.7543667800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1843934900000000,  0.9656533000000000,  0.5804076400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0747123500000000,  0.2938955600000000,  0.4237785600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0736899500000000,  0.7705770300000000,  0.3846968900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1723424200000000,  0.4228180500000000,  0.2543667800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9252876500000000,  0.2938955600000000,  0.0762214400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8156065100000000,  0.0343467000000000,  0.4195923600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9263100500000000,  0.2294229700000000,  0.6153031100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0747123500000000,  0.7061044400000001,  0.9237785600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9252876500000000,  0.7061044400000001,  0.5762214400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0736899500000000,  0.2294229700000000,  0.8846968900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9263100500000000,  0.7705770300000000,  0.1153031100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8156065100000000,  0.9656533000000000,  0.9195923600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8276575800000000,  0.4228180500000000,  0.2456332200000000 ]
  mass: 15.999400
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

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