Materials id 542152 / P2Pb3O8 / C2/c (15)

Phonon band structure

../../_images/mp-542152-band.png

Phonon DOS

../../_images/mp-542152-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542152-tprops.png

POSCAR.yaml

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

lattice:
- [    13.7307030599999997,     0.0000000000000000,    -0.0573420600000000 ] # a
- [     0.0000000000000000,     5.8051254400000003,     0.0000000000000000 ] # b
- [    -1.9461844699999999,     0.0000000000000000,     9.0992343499999997 ] # c
points:
- symbol: Pb # 1
  coordinates: [  0.0000000000000000,  0.3008853400000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 2
  coordinates: [  0.0000000000000000,  0.6991146600000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Pb # 3
  coordinates: [  0.3163966700000000,  0.3206452100000000,  0.3479688800000000 ]
  mass: 207.200000
- symbol: Pb # 4
  coordinates: [  0.1836033300000000,  0.8206452100000000,  0.1520311200000000 ]
  mass: 207.200000
- symbol: Pb # 5
  coordinates: [  0.1836033300000000,  0.1793547900000000,  0.6520311200000000 ]
  mass: 207.200000
- symbol: Pb # 6
  coordinates: [  0.3163966700000000,  0.6793547900000000,  0.8479688800000000 ]
  mass: 207.200000
- symbol: Pb # 7
  coordinates: [  0.5000000000000000,  0.8008853400000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 8
  coordinates: [  0.5000000000000000,  0.1991146600000000,  0.7500000000000000 ]
  mass: 207.200000
- symbol: Pb # 9
  coordinates: [  0.8163966700000000,  0.8206452100000000,  0.3479688800000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.6836033300000000,  0.3206452100000000,  0.1520311200000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.6836033300000000,  0.6793547900000000,  0.6520311200000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.8163966700000000,  0.1793547900000000,  0.8479688800000000 ]
  mass: 207.200000
- symbol: P  # 13
  coordinates: [  0.1014724800000000,  0.7499118100000000,  0.4463395500000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3985275200000000,  0.2499118100000000,  0.0536604500000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.3985275200000000,  0.7500881900000000,  0.5536604500000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.1014724800000000,  0.2500881900000000,  0.9463395500000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.6014724800000000,  0.2499118100000000,  0.4463395500000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.8985275200000000,  0.7499118100000000,  0.0536604500000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.8985275200000000,  0.2500881900000000,  0.5536604500000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.6014724800000000,  0.7500881900000000,  0.9463395500000000 ]
  mass: 30.973762
- symbol: O  # 21
  coordinates: [  0.4872652000000000,  0.2224823900000000,  0.4201507700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0127348000000000,  0.7224823900000000,  0.0798492300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0127348000000000,  0.2775176100000000,  0.5798492300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4872652000000000,  0.7775176100000000,  0.9201507700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1467945000000000,  0.5373661700000000,  0.3836283200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3532055000000000,  0.0373661700000000,  0.1163716800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3532055000000000,  0.9626338300000000,  0.6163716800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1467945000000000,  0.4626338300000000,  0.8836283200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1313244700000000,  0.9718398300000000,  0.3701869100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3686755300000000,  0.4718398300000000,  0.1298130900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3686755300000000,  0.5281601700000000,  0.6298130900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1313244700000000,  0.0281601700000000,  0.8701869100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1440308800000000,  0.7769376700000000,  0.6152032600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3559691200000000,  0.2769376700000000,  0.8847967400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3559691200000000,  0.7230623300000000,  0.3847967400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1440308800000000,  0.2230623300000000,  0.1152032600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9872652000000000,  0.7224823900000000,  0.4201507700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5127348000000000,  0.2224823900000000,  0.0798492300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5127348000000000,  0.7775176100000000,  0.5798492300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9872652000000000,  0.2775176100000000,  0.9201507700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6467945000000000,  0.0373661700000000,  0.3836283200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8532055000000000,  0.5373661700000000,  0.1163716800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8532055000000000,  0.4626338300000000,  0.6163716800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6467945000000000,  0.9626338300000000,  0.8836283200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6313244700000000,  0.4718398300000000,  0.3701869100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8686755300000000,  0.9718398300000000,  0.1298130900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8686755300000000,  0.0281601700000000,  0.6298130900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6313244700000000,  0.5281601700000000,  0.8701869100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6440308800000000,  0.2769376700000000,  0.6152032600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8559691200000000,  0.7769376700000000,  0.8847967400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8559691200000000,  0.2230623300000000,  0.3847967400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6440308800000000,  0.7230623300000000,  0.1152032600000000 ]
  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