Materials id 17357 / NaSmSiO4 / I4/m (87)

Phonon band structure

../../_images/mp-17357-band.png

Phonon DOS

../../_images/mp-17357-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17357-tprops.png

POSCAR.yaml

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

lattice:
- [    11.7822423700000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.7822423700000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.3350115100000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1933548700000000,  0.2309562600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7309562600000000,  0.3066451300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2690437400000000,  0.6933548700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8066451300000000,  0.7690437400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1210944200000000,  0.3963670700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8963670700000000,  0.3789055800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1036329300000000,  0.6210944200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8789055800000000,  0.6036329300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3065704200000000,  0.4605075700000000,  0.7418782400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9605075700000000,  0.1934295800000000,  0.2418782400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0394924300000000,  0.8065704200000000,  0.2418782400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6934295800000000,  0.5394924300000000,  0.7418782400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3065704200000000,  0.4605075700000000,  0.2581217600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9605075700000000,  0.1934295800000000,  0.7581217600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0394924300000000,  0.8065704200000000,  0.7581217600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6934295800000000,  0.5394924300000000,  0.2581217600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6933548700000000,  0.7309562600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2309562600000000,  0.8066451300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7690437400000000,  0.1933548700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3066451300000000,  0.2690437400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6210944200000000,  0.8963670700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3963670700000000,  0.8789055800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6036329300000000,  0.1210944200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3789055800000000,  0.1036329300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8065704200000000,  0.9605075700000000,  0.2418782400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4605075700000000,  0.6934295800000000,  0.7418782400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5394924300000000,  0.3065704200000000,  0.7418782400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1934295800000000,  0.0394924300000000,  0.2418782400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8065704200000000,  0.9605075700000000,  0.7581217600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4605075700000000,  0.6934295800000000,  0.2581217600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5394924300000000,  0.3065704200000000,  0.2581217600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1934295800000000,  0.0394924300000000,  0.7581217600000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.8927539700000000,  0.5862650900000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.9137349100000000,  0.3927539700000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.0862650900000000,  0.6072460300000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.1072460300000000,  0.4137349100000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.3927539700000000,  0.0862650900000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.4137349100000000,  0.8927539700000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.5862650900000000,  0.1072460300000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.6072460300000000,  0.9137349100000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Si # 41
  coordinates: [  0.9024777200000000,  0.2380954000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.0975222800000000,  0.7619046000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.7380954000000000,  0.5975222800000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.2619046000000000,  0.4024777200000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.4024777200000000,  0.7380954000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.5975222800000000,  0.2619046000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.2380954000000000,  0.0975222800000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.7619046000000000,  0.9024777200000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Sm # 49
  coordinates: [  0.8778510000000000,  0.8089137199999999,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 50
  coordinates: [  0.6910862800000001,  0.3778510000000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 51
  coordinates: [  0.1221490000000000,  0.1910862800000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 52
  coordinates: [  0.3089137200000000,  0.6221490000000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 53
  coordinates: [  0.3778510000000000,  0.3089137200000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 54
  coordinates: [  0.1910862800000000,  0.8778510000000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 55
  coordinates: [  0.6221490000000000,  0.6910862800000001,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 56
  coordinates: [  0.8089137199999999,  0.1221490000000000,  0.0000000000000000 ]
  mass: 150.360000
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