Materials id 14484 / KNaLi2(SO4)2 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-14484-band.png

Phonon DOS

../../_images/mp-14484-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14484-tprops.png

POSCAR.yaml

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

lattice:
- [     4.9240789100000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7724747399999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.9606728000000011 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0066344300000000,  0.7456723100000000,  0.9096665400000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5066344300000000,  0.7543276900000000,  0.0903334600000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.9933655700000000,  0.2456723100000000,  0.5903334600000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.4933655700000000,  0.2543276900000000,  0.4096665400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0360687100000000,  0.1007886800000000,  0.8603713700000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5360687100000000,  0.3992113200000000,  0.1396286300000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.9639312900000000,  0.6007886800000000,  0.6396286300000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4639312900000000,  0.8992113200000000,  0.3603713700000000 ]
  mass: 6.941000
- symbol: O  # 9
  coordinates: [  0.1949929100000000,  0.4625632000000000,  0.5764416600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6949929100000000,  0.0374368000000000,  0.4235583400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8050070900000000,  0.9625632000000000,  0.9235583400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3050070900000000,  0.5374368000000000,  0.0764416600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5179244200000001,  0.4301501400000000,  0.4814437000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0179244200000000,  0.0698498600000000,  0.5185563000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4820755800000000,  0.9301501400000000,  0.0185563000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9820755799999999,  0.5698498600000000,  0.9814437000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6322570800000000,  0.6096907600000000,  0.5811004200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1322570800000000,  0.8903092400000000,  0.4188995800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3677429200000000,  0.1096907600000000,  0.9188995800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8677429200000000,  0.3903092400000000,  0.0811004200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6079202200000000,  0.2990433600000000,  0.5956489100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1079202200000000,  0.2009566400000000,  0.4043510900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3920797800000000,  0.7990433600000000,  0.9043510900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8920797800000000,  0.7009566400000000,  0.0956489100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6319812000000000,  0.3797155300000000,  0.3317011700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1319812000000000,  0.1202844700000000,  0.6682988300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3680188000000000,  0.8797155300000000,  0.1682988300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8680188000000000,  0.6202844700000000,  0.8317011700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8683878300000000,  0.3086300500000000,  0.8283929000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3683878300000000,  0.1913699500000000,  0.1716071000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1316121700000000,  0.8086300500000000,  0.6716071000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6316121700000000,  0.6913699500000000,  0.3283929000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2685756500000000,  0.4681039400000000,  0.7898074800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7685756500000001,  0.0318960600000000,  0.2101925200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7314243499999999,  0.9681039400000000,  0.7101925200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2314243500000000,  0.5318960600000000,  0.2898074800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8497297100000000,  0.4717429500000000,  0.7203243700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3497297100000000,  0.0282570500000000,  0.2796756300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1502702900000000,  0.9717429500000000,  0.7796756300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6502702900000000,  0.5282570500000000,  0.2203243700000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.0162730800000000,  0.2518621600000000,  0.2749738300000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.9837269199999999,  0.7518621599999999,  0.2250261700000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.4837269200000000,  0.7481378400000001,  0.7749738300000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.5162730800000001,  0.2481378400000000,  0.7250261700000000 ]
  mass: 22.989769
- symbol: S  # 45
  coordinates: [  0.9673948800000000,  0.4669405400000000,  0.7923228100000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.5326051200000000,  0.5330594600000000,  0.2923228100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.4673948800000000,  0.0330594600000000,  0.2076771900000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.0326051200000000,  0.9669405400000000,  0.7076771900000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.0092731900000000,  0.5492726900000000,  0.0589068700000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5092731900000000,  0.9507273100000000,  0.9410931300000001 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.9907268100000000,  0.0492726900000000,  0.4410931300000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.4907268100000000,  0.4507273100000000,  0.5589068699999999 ]
  mass: 32.065000
- symbol: K  # 53
  coordinates: [  0.4984985200000000,  0.9453242600000000,  0.5719548300000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.9984985199999999,  0.5546757400000000,  0.4280451700000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.5015014800000001,  0.4453242600000000,  0.9280451700000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.0015014800000000,  0.0546757400000000,  0.0719548300000000 ]
  mass: 39.098300
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