Materials id 3269 / NaTh2F9 / bdt

Phonon band structure

../../_images/mp-3269-band.png

Phonon DOS

../../_images/mp-3269-dos.png

Thermal properties at constant volume

../../_images/mp-3269-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7490611299999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.7490611299999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.5825470500000005 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.2882222700000000,  0.7117777300000000,  0.9540592800000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.2882222700000000,  0.2882222700000000,  0.0459407200000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.2117777300000000,  0.2117777300000000,  0.5459407200000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.7117777300000000,  0.2882222700000000,  0.9540592800000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.8023010500000000,  0.4514109300000000,  0.1989972500000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.1976989500000000,  0.5485890700000000,  0.1989972500000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.2386544800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.0000000000000000,  0.2386544800000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.0000000000000000,  0.7613455200000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.7613455200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2751093300000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7248906700000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.4514109300000000,  0.8023010500000000,  0.1989972500000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.6976989500000000,  0.9514109300000000,  0.3010027500000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.3023010500000000,  0.0485890700000000,  0.3010027500000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.5485890700000000,  0.1976989500000000,  0.1989972500000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.0485890700000000,  0.3023010500000000,  0.3010027500000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.9514109300000000,  0.6976989500000000,  0.3010027500000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.7882222700000000,  0.2117777300000000,  0.4540592800000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.7882222700000000,  0.7882222700000000,  0.5459407200000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.7117777300000000,  0.7117777300000000,  0.0459407200000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.2117777300000000,  0.7882222700000000,  0.4540592800000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.3023010500000000,  0.9514109300000000,  0.6989972500000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.6976989500000000,  0.0485890700000000,  0.6989972500000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.7386544800000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5000000000000000,  0.7386544800000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5000000000000000,  0.2613455200000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2613455200000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7751093300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2248906700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.9514109300000000,  0.3023010500000000,  0.6989972500000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.1976989500000000,  0.4514109300000000,  0.8010027500000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.8023010500000000,  0.5485890700000000,  0.8010027500000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0485890700000000,  0.6976989500000000,  0.6989972500000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.5485890700000000,  0.8023010500000000,  0.8010027500000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.4514109300000000,  0.1976989500000000,  0.8010027500000000 ]
  mass: 18.998403
- symbol: Na # 37
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Th # 41
  coordinates: [  0.3146201100000000,  0.6853798900000000,  0.6941974000000000 ]
  mass: 232.038060
- symbol: Th # 42
  coordinates: [  0.3146201100000000,  0.3146201100000000,  0.3058026000000000 ]
  mass: 232.038060
- symbol: Th # 43
  coordinates: [  0.1853798900000000,  0.1853798900000000,  0.8058026000000000 ]
  mass: 232.038060
- symbol: Th # 44
  coordinates: [  0.6853798900000000,  0.3146201100000000,  0.6941974000000000 ]
  mass: 232.038060
- symbol: Th # 45
  coordinates: [  0.8146201100000000,  0.1853798900000000,  0.1941974000000000 ]
  mass: 232.038060
- symbol: Th # 46
  coordinates: [  0.8146201100000000,  0.8146201100000000,  0.8058026000000000 ]
  mass: 232.038060
- symbol: Th # 47
  coordinates: [  0.6853798900000000,  0.6853798900000000,  0.3058026000000000 ]
  mass: 232.038060
- symbol: Th # 48
  coordinates: [  0.1853798900000000,  0.8146201100000000,  0.1941974000000000 ]
  mass: 232.038060
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

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