Materials id 23959 / KP(HO2)2 / Fdd2 (43)

Phonon band structure

../../_images/mp-23959-band.png

Phonon DOS

../../_images/mp-23959-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23959-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5824940999999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.5385122800000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.9665855600000004 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.9532670100000000,  0.1915619900000000,  0.8802464100000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.5467329900000000,  0.8084380100000000,  0.3802464100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.2967329900000000,  0.9415619900000000,  0.6302464100000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.2032670100000000,  0.0584380100000000,  0.1302464100000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.9532670100000000,  0.6915619900000000,  0.3802464100000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.5467329900000000,  0.3084380100000000,  0.8802464100000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.2967329900000000,  0.4415619900000000,  0.1302464100000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.2032670100000000,  0.5584380100000000,  0.6302464100000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.4532670100000000,  0.1915619900000000,  0.3802464100000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.0467329900000000,  0.8084380100000000,  0.8802464100000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.7967329900000000,  0.9415619900000000,  0.1302464100000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.7032670100000000,  0.0584380100000000,  0.6302464100000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.4532670100000000,  0.6915619900000000,  0.8802464100000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.0467329900000000,  0.3084380100000000,  0.3802464100000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7967329900000000,  0.4415619900000000,  0.6302464100000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.7032670100000000,  0.5584380100000000,  0.1302464100000000 ]
  mass: 1.007940
- symbol: O  # 17
  coordinates: [  0.6173988300000000,  0.9701937000000000,  0.6321727400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3826011700000000,  0.0298063000000000,  0.6321727400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6326011700000000,  0.2201937000000000,  0.8821727400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3673988300000000,  0.7798063000000000,  0.8821727400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4703555600000000,  0.8830784000000000,  0.3782162400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0296444400000000,  0.1169216000000000,  0.8782162400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2796444400000000,  0.1330784000000000,  0.1282162400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2203555600000000,  0.8669216000000000,  0.6282162400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6173988300000000,  0.4701937000000000,  0.1321727400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3826011700000000,  0.5298063000000000,  0.1321727400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6326011700000000,  0.7201937000000000,  0.3821727400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3673988300000000,  0.2798063000000000,  0.3821727400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4703555600000000,  0.3830784000000000,  0.8782162400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0296444400000000,  0.6169216000000000,  0.3782162400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2796444400000000,  0.6330784000000000,  0.6282162400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2203555600000000,  0.3669216000000000,  0.1282162400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1173988300000000,  0.9701937000000000,  0.1321727400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8826011700000000,  0.0298063000000000,  0.1321727400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1326011700000000,  0.2201937000000000,  0.3821727400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8673988300000000,  0.7798063000000000,  0.3821727400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9703555600000000,  0.8830784000000000,  0.8782162400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5296444400000000,  0.1169216000000000,  0.3782162400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7796444400000000,  0.1330784000000000,  0.6282162400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7203555600000000,  0.8669216000000000,  0.1282162400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1173988300000000,  0.4701937000000000,  0.6321727400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8826011700000000,  0.5298063000000000,  0.6321727400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1326011700000000,  0.7201937000000000,  0.8821727400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8673988300000000,  0.2798063000000000,  0.8821727400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9703555600000000,  0.3830784000000000,  0.3782162400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5296444400000000,  0.6169216000000000,  0.8782162400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7796444400000000,  0.6330784000000000,  0.1282162400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7203555600000000,  0.3669216000000000,  0.6282162400000000 ]
  mass: 15.999400
- symbol: P  # 49
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2598590400000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5098590400000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7598590400000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0098590400000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7598590400000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0098590400000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2598590400000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5098590400000000 ]
  mass: 30.973762
- symbol: K  # 57
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7519701700000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0019701700000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2519701700000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5019701700000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2519701700000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5019701700000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7519701700000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0019701700000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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