Materials id 23979 / K3H(SeO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-23979-band.png

Phonon DOS

../../_images/mp-23979-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23979-tprops.png

POSCAR.yaml

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

lattice:
- [    15.0983835600000003,     0.0000000000000000,    -0.0786768500000000 ] # a
- [     0.0000000000000000,     5.9800500999999997,     0.0000000000000000 ] # b
- [    -2.4279881699999999,     0.0000000000000000,     9.8580828799999995 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.1284254700000000,  0.4583802900000000,  0.8797935500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3715745300000000,  0.9583802900000000,  0.6202064500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3715745300000000,  0.0416197100000000,  0.1202064500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1284254700000000,  0.5416197100000000,  0.3797935500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1552624600000000,  0.2517106100000000,  0.1287000700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3447375400000000,  0.7517106099999999,  0.3712999300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3447375400000000,  0.2482893900000000,  0.8712999299999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1552624600000000,  0.7482893900000001,  0.6287000700000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1594591200000000,  0.9955060400000000,  0.4025174100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3405408800000000,  0.4955060400000000,  0.0974825900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3405408800000000,  0.5044939600000000,  0.5974825900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1594591200000000,  0.0044939600000000,  0.9025174100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0016092000000000,  0.8277003200000000,  0.4363676800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4983908000000000,  0.3277003200000000,  0.0636323200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4983908000000000,  0.6722996800000000,  0.5636323200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0016092000000000,  0.1722996800000000,  0.9363676800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6284254700000000,  0.9583802900000000,  0.8797935500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8715745300000000,  0.4583802900000000,  0.6202064500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8715745300000000,  0.5416197100000000,  0.1202064500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6284254700000000,  0.0416197100000000,  0.3797935500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6552624600000000,  0.7517106099999999,  0.1287000700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8447375400000000,  0.2517106100000000,  0.3712999300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8447375400000000,  0.7482893900000001,  0.8712999299999999 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6552624600000000,  0.2482893900000000,  0.6287000700000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6594591200000000,  0.4955060400000000,  0.4025174100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8405408800000000,  0.9955060400000000,  0.0974825900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8405408800000000,  0.0044939600000000,  0.5974825900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6594591200000000,  0.5044939600000000,  0.9025174100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5016092000000000,  0.3277003200000000,  0.4363676800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9983908000000000,  0.8277003200000000,  0.0636323200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9983908000000000,  0.1722996800000000,  0.5636323200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5016092000000000,  0.6722996800000000,  0.9363676800000000 ]
  mass: 15.999400
- symbol: K  # 37
  coordinates: [  0.0000000000000000,  0.2415704900000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.0000000000000000,  0.7584295100000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.1925487800000000,  0.2722852900000000,  0.6514472900000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.3074512200000000,  0.7722852900000000,  0.8485527100000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.1925487800000000,  0.7277147100000000,  0.1514472900000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.3074512200000000,  0.2277147100000000,  0.3485527100000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.5000000000000000,  0.7415704900000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.5000000000000000,  0.2584295100000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.6925487800000000,  0.7722852900000000,  0.6514472900000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.8074512200000000,  0.2722852900000000,  0.8485527100000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.6925487800000000,  0.2277147100000000,  0.1514472900000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.8074512200000000,  0.7277147100000000,  0.3485527100000000 ]
  mass: 39.098300
- symbol: Se # 49
  coordinates: [  0.1168467700000000,  0.7730408300000000,  0.4620295100000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.3831532300000000,  0.2730408300000000,  0.0379704900000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.3831532300000000,  0.7269591700000000,  0.5379704900000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.1168467700000000,  0.2269591700000000,  0.9620295100000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.6168467700000000,  0.2730408300000000,  0.4620295100000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.8831532300000000,  0.7730408300000000,  0.0379704900000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.8831532300000000,  0.2269591700000000,  0.5379704900000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.6168467700000000,  0.7269591700000000,  0.9620295100000000 ]
  mass: 78.960000
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