Materials id 24389 / CaPH5O6 / Cc (9)

Phonon band structure

../../_images/mp-24389-band.png

Phonon DOS

../../_images/mp-24389-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24389-tprops.png

POSCAR.yaml

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

lattice:
- [     6.3166038100000002,     0.0000000000000000,    -0.0304258600000000 ] # a
- [     0.0000000000000000,    14.8633309300000001,     0.0000000000000000 ] # b
- [    -2.8654144000000001,     0.0000000000000000,     5.0378891399999999 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.9056649800000000,  0.5663004900000000,  0.1543695200000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.4056649800000000,  0.9336995100000000,  0.6543695200000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.2358481700000000,  0.9846290500000000,  0.9938899300000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.7358481700000000,  0.5153709500000000,  0.4938899300000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.2383736300000000,  0.5055032900000000,  0.3899041300000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.7383736300000000,  0.9944967100000000,  0.8899041300000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.7037369400000000,  0.6748961100000000,  0.3541720900000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.2037369400000000,  0.8251038900000000,  0.8541720900000001 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.2468205600000000,  0.5869267200000000,  0.2114521600000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.7468205600000000,  0.9130732800000000,  0.7114521600000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.4056649800000000,  0.0663004900000000,  0.1543695200000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.9056649800000000,  0.4336995100000000,  0.6543695200000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7358481700000000,  0.4846290500000000,  0.9938899300000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.2358481700000000,  0.0153709500000000,  0.4938899300000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7383736300000000,  0.0055032900000000,  0.3899041300000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.2383736300000000,  0.4944967100000000,  0.8899041300000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.2037369400000000,  0.1748961100000000,  0.3541720900000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.7037369400000000,  0.3251038900000000,  0.8541720900000001 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.7468205600000000,  0.0869267200000000,  0.2114521600000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2468205600000000,  0.4130732800000000,  0.7114521600000000 ]
  mass: 1.007940
- symbol: O  # 21
  coordinates: [  0.2089537000000000,  0.6052029100000000,  0.9071420600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1143053700000000,  0.7494019200000001,  0.6537106100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7389218900000000,  0.9269875000000000,  0.8773141600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2389218900000000,  0.5730125000000000,  0.3773141600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2379917200000000,  0.9488850300000000,  0.5099323300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7379917200000000,  0.5511149700000000,  0.0099323300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9180050800000000,  0.7192823699999999,  0.9384832400000001 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4180050800000000,  0.7807176300000001,  0.4384832400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7791313000000000,  0.6319182700000000,  0.5189237799999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2791313000000000,  0.8680817300000000,  0.0189237800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6143053700000000,  0.7505980799999999,  0.1537106100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7089537000000000,  0.8947970900000000,  0.4071420600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7089537000000000,  0.1052029100000000,  0.9071420600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6143053700000000,  0.2494019200000000,  0.6537106100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2389218900000000,  0.4269875000000000,  0.8773141600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7389218900000000,  0.0730125000000000,  0.3773141600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7379917200000000,  0.4488850300000000,  0.5099323300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2379917200000000,  0.0511149700000000,  0.0099323300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4180050800000000,  0.2192823700000000,  0.9384832400000001 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9180050800000000,  0.2807176300000000,  0.4384832400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2791313000000000,  0.1319182700000000,  0.5189237799999999 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7791313000000000,  0.3680817300000000,  0.0189237800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1143053700000000,  0.2505980800000000,  0.1537106100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2089537000000000,  0.3947970900000000,  0.4071420600000000 ]
  mass: 15.999400
- symbol: P  # 45
  coordinates: [  0.0120075400000000,  0.6773299200000000,  0.7667908900000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.5120075400000000,  0.8226700800000000,  0.2667908900000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.5120075400000000,  0.1773299200000000,  0.7667908900000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.0120075400000000,  0.3226700800000000,  0.2667908900000000 ]
  mass: 30.973762
- symbol: Ca # 49
  coordinates: [  0.4956391800000000,  0.6690479200000000,  0.7510150900000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.9956391800000000,  0.8309520800000000,  0.2510150900000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.9956391800000000,  0.1690479200000000,  0.7510150900000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.4956391800000000,  0.3309520800000000,  0.2510150900000000 ]
  mass: 40.078000
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

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