Materials id 17718 / CsKNa2Li12(SiO4)4 / I4/m (87)

Phonon band structure

../../_images/mp-17718-band.png

Phonon DOS

../../_images/mp-17718-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17718-tprops.png

POSCAR.yaml

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

lattice:
- [    10.9962313999999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.9962313999999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.3679479099999998 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.2118023800000000,  0.5749408600000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.9250591400000000,  0.7118023800000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.7881976200000000,  0.4250591400000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0749408600000000,  0.2881976200000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.2590719100000000,  0.3883955800000000,  0.7583452300000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.8883955800000000,  0.2409280900000000,  0.2583452300000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.7409280900000000,  0.6116044200000000,  0.2416547700000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.7409280900000000,  0.6116044200000000,  0.7583452300000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.2590719100000000,  0.3883955800000000,  0.2416547700000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.8883955800000000,  0.2409280900000000,  0.7416547700000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.1116044200000000,  0.7590719100000000,  0.7416547700000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1116044200000000,  0.7590719100000000,  0.2583452300000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.7118023800000000,  0.0749408600000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.4250591400000000,  0.2118023800000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.2881976200000000,  0.9250591400000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.5749408600000000,  0.7881976200000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.7590719100000000,  0.8883955800000000,  0.2583452300000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.3883955800000000,  0.7409280900000000,  0.7583452300000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.2409280900000000,  0.1116044200000000,  0.7416547700000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.2409280900000000,  0.1116044200000000,  0.2583452300000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.7590719100000000,  0.8883955800000000,  0.7416547700000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.3883955800000000,  0.7409280900000000,  0.2416547700000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.6116044200000000,  0.2590719100000000,  0.2416547700000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.6116044200000000,  0.2590719100000000,  0.7583452300000000 ]
  mass: 6.941000
- symbol: O  # 25
  coordinates: [  0.7044686800000000,  0.4063646400000000,  0.2168419200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0936353600000000,  0.2044686800000000,  0.7168419200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2955313200000000,  0.5936353599999999,  0.2168419200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9063646400000001,  0.7955313200000000,  0.7168419200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9063646400000001,  0.7955313200000000,  0.2831580800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2955313200000000,  0.5936353599999999,  0.7831580800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0936353600000000,  0.2044686800000000,  0.2831580800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7044686800000000,  0.4063646400000000,  0.7831580800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8380718000000000,  0.5624599500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0624599500000000,  0.6619282000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9375400500000000,  0.3380718000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1619282000000000,  0.4375400500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1729087900000000,  0.4012767500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9012767500000000,  0.3270912100000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0987232500000000,  0.6729087900000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8270912100000000,  0.5987232500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2044686800000000,  0.9063646400000001,  0.7168419200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5936353599999999,  0.7044686800000000,  0.2168419200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7955313200000000,  0.0936353600000000,  0.7168419200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4063646400000000,  0.2955313200000000,  0.2168419200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4063646400000000,  0.2955313200000000,  0.7831580800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7955313200000000,  0.0936353600000000,  0.2831580800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5936353599999999,  0.7044686800000000,  0.7831580800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2044686800000000,  0.9063646400000001,  0.2831580800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3380718000000000,  0.0624599500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5624599500000000,  0.1619282000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4375400500000000,  0.8380718000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6619282000000000,  0.9375400500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6729087900000000,  0.9012767500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4012767500000000,  0.8270912100000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5987232500000000,  0.1729087900000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3270912100000000,  0.0987232500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: Na # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Si # 61
  coordinates: [  0.9213128500000000,  0.7147244000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.0786871500000000,  0.2852756000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.2147244000000000,  0.5786871500000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.7852756000000000,  0.4213128500000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.4213128500000000,  0.2147244000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.5786871500000000,  0.7852756000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.7147244000000000,  0.0786871500000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.2852756000000000,  0.9213128500000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: K  # 69
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 70
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: Cs # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 72
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 132.905452
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