Materials id 505799 / P2Pb3O8 / C2/c (15)

Phonon band structure

../../_images/mp-505799-band.png

Phonon DOS

../../_images/mp-505799-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-505799-tprops.png

POSCAR.yaml

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

lattice:
- [    10.8745058700000001,     0.0000000000000000,     0.0384507900000000 ] # a
- [     0.0000000000000000,     8.7669230299999992,     0.0000000000000000 ] # b
- [    -3.4446378499999999,     0.0000000000000000,     8.1446620200000002 ] # c
points:
- symbol: Pb # 1
  coordinates: [  0.0000000000000000,  0.4164521300000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Pb # 2
  coordinates: [  0.0000000000000000,  0.5835478700000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 3
  coordinates: [  0.3534300500000000,  0.5468136800000000,  0.0638078800000000 ]
  mass: 207.200000
- symbol: Pb # 4
  coordinates: [  0.6465699499999999,  0.5468136800000000,  0.4361921200000000 ]
  mass: 207.200000
- symbol: Pb # 5
  coordinates: [  0.6465699499999999,  0.4531863200000000,  0.9361921200000000 ]
  mass: 207.200000
- symbol: Pb # 6
  coordinates: [  0.3534300500000000,  0.4531863200000000,  0.5638078800000000 ]
  mass: 207.200000
- symbol: Pb # 7
  coordinates: [  0.5000000000000000,  0.9164521300000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Pb # 8
  coordinates: [  0.5000000000000000,  0.0835478700000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 9
  coordinates: [  0.8534300500000001,  0.0468136800000000,  0.0638078800000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.1465699500000000,  0.0468136800000000,  0.4361921200000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.1465699500000000,  0.9531863200000000,  0.9361921200000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.8534300500000001,  0.9531863200000000,  0.5638078800000000 ]
  mass: 207.200000
- symbol: P  # 13
  coordinates: [  0.2104253000000000,  0.7013109000000000,  0.6995125700000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.7895747000000000,  0.7013109000000000,  0.8004874300000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.7895747000000000,  0.2986891000000000,  0.3004874300000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.2104253000000000,  0.2986891000000000,  0.1995125700000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.7104253000000000,  0.2013109000000000,  0.6995125700000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.2895747000000000,  0.2013109000000000,  0.8004874300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.2895747000000000,  0.7986891000000000,  0.3004874300000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.7104253000000000,  0.7986891000000000,  0.1995125700000000 ]
  mass: 30.973762
- symbol: O  # 21
  coordinates: [  0.1543272700000000,  0.5793925700000000,  0.5614470100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8456727300000000,  0.5793925700000000,  0.9385529900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8456727300000000,  0.4206074300000000,  0.4385529900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1543272700000000,  0.4206074300000000,  0.0614470100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8302484300000000,  0.6575826400000000,  0.6544579200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1697515700000000,  0.6575826400000000,  0.8455420800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1697515700000000,  0.3424173600000000,  0.3455420800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8302484300000000,  0.3424173600000000,  0.1544579200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6539008300000000,  0.3622143200000000,  0.6429864800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3460991700000000,  0.3622143200000000,  0.8570135200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3460991700000000,  0.6377856800000000,  0.3570135200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6539008300000000,  0.6377856800000000,  0.1429864800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1347560000000000,  0.1968686300000000,  0.7385739900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8652440000000000,  0.1968686300000000,  0.7614260100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8652440000000000,  0.8031313700000000,  0.2614260100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1347560000000000,  0.8031313700000000,  0.2385739900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6543272700000000,  0.0793925700000000,  0.5614470100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3456727300000000,  0.0793925700000000,  0.9385529900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3456727300000000,  0.9206074300000000,  0.4385529900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6543272700000000,  0.9206074300000000,  0.0614470100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3302484300000000,  0.1575826400000000,  0.6544579200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6697515700000000,  0.1575826400000000,  0.8455420800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6697515700000000,  0.8424173600000000,  0.3455420800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3302484300000000,  0.8424173600000000,  0.1544579200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1539008300000000,  0.8622143200000000,  0.6429864800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8460991700000000,  0.8622143200000000,  0.8570135200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8460991700000000,  0.1377856800000000,  0.3570135200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1539008300000000,  0.1377856800000000,  0.1429864800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6347560000000000,  0.6968686300000000,  0.7385739900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3652440000000000,  0.6968686300000000,  0.7614260100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3652440000000000,  0.3031313700000000,  0.2614260100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6347560000000000,  0.3031313700000000,  0.2385739900000000 ]
  mass: 15.999400
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