Materials id 23779 / K3H(SO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-23779-band.png

Phonon DOS

../../_images/mp-23779-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23779-tprops.png

POSCAR.yaml

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

lattice:
- [    14.7562859900000003,     0.0000000000000000,    -0.0758211000000000 ] # a
- [     0.0000000000000000,     5.7370882300000003,     0.0000000000000000 ] # b
- [    -2.2242845400000002,     0.0000000000000000,     9.5340699600000001 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.3453537500000000,  0.9801672400000000,  0.5963035600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1546462500000000,  0.4801672400000000,  0.9036964400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1546462500000000,  0.5198327600000000,  0.4036964400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3453537500000000,  0.0198327600000000,  0.0963035600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3717068200000000,  0.5586929100000000,  0.6081119200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1282931800000000,  0.0586929100000000,  0.8918880800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1282931800000000,  0.9413070900000000,  0.3918880800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3717068200000000,  0.4413070900000000,  0.1081119200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4899890400000000,  0.1804819000000000,  0.0594751600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0100109600000000,  0.6804819000000000,  0.4405248400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0100109600000000,  0.3195181000000000,  0.9405248400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4899890400000000,  0.8195181000000000,  0.5594751600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3465237900000000,  0.2379810200000000,  0.8827729400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1534762100000000,  0.7379810200000000,  0.6172270600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1534762100000000,  0.2620189800000000,  0.1172270600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3465237900000000,  0.7620189800000000,  0.3827729400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8453537500000000,  0.4801672400000000,  0.5963035600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6546462500000000,  0.9801672400000000,  0.9036964400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6546462500000000,  0.0198327600000000,  0.4036964400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8453537500000000,  0.5198327600000000,  0.0963035600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8717068200000000,  0.0586929100000000,  0.6081119200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6282931800000000,  0.5586929100000000,  0.8918880800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6282931800000000,  0.4413070900000000,  0.3918880800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8717068200000000,  0.9413070900000000,  0.1081119200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9899890400000000,  0.6804819000000000,  0.0594751600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5100109600000000,  0.1804819000000000,  0.4405248400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5100109600000000,  0.8195181000000000,  0.9405248400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9899890400000000,  0.3195181000000000,  0.5594751600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8465237900000000,  0.7379810200000000,  0.8827729400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6534762100000000,  0.2379810200000000,  0.6172270600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6534762100000000,  0.7620189800000000,  0.1172270600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8465237900000000,  0.2620189800000000,  0.3827729400000000 ]
  mass: 15.999400
- symbol: S  # 37
  coordinates: [  0.3836391200000000,  0.7770723300000000,  0.5362608500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1163608800000000,  0.2770723300000000,  0.9637391500000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1163608800000000,  0.7229276700000000,  0.4637391500000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.3836391200000000,  0.2229276700000000,  0.0362608500000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.8836391200000000,  0.2770723300000000,  0.5362608500000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6163608800000000,  0.7770723300000000,  0.9637391500000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6163608800000000,  0.2229276700000000,  0.4637391500000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.8836391200000000,  0.7229276700000000,  0.0362608500000000 ]
  mass: 32.065000
- symbol: K  # 45
  coordinates: [  0.0000000000000000,  0.2494307100000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.0000000000000000,  0.7505692899999999,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.1910969400000000,  0.7740582000000000,  0.1520710100000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.3089030600000000,  0.2740582000000000,  0.3479289900000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.3089030600000000,  0.7259418000000000,  0.8479289900000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.1910969400000000,  0.2259418000000000,  0.6520710100000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.5000000000000000,  0.7494307100000001,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.5000000000000000,  0.2505692900000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.6910969400000000,  0.2740582000000000,  0.1520710100000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.8089030600000000,  0.7740582000000000,  0.3479289900000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.8089030600000000,  0.2259418000000000,  0.8479289900000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.6910969400000000,  0.7259418000000000,  0.6520710100000000 ]
  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