Materials id 560358 / Zr2P2O9 / C2/m (12)

Phonon band structure

../../_images/mp-560358-band.png

Phonon DOS

../../_images/mp-560358-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560358-tprops.png

POSCAR.yaml

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

lattice:
- [    13.8139591799999994,     0.0000000000000000,    -0.0341635300000000 ] # a
- [     0.0000000000000000,     6.6153242800000003,     0.0000000000000000 ] # b
- [    -6.7699746000000003,     0.0000000000000000,     7.6120034099999998 ] # c
points:
- symbol: Zr # 1
  coordinates: [  0.4428742800000000,  0.5000000000000000,  0.5962656400000000 ]
  mass: 91.224000
- symbol: Zr # 2
  coordinates: [  0.5571257200000000,  0.5000000000000000,  0.4037343600000000 ]
  mass: 91.224000
- symbol: Zr # 3
  coordinates: [  0.3159862400000000,  0.0000000000000000,  0.8638596800000000 ]
  mass: 91.224000
- symbol: Zr # 4
  coordinates: [  0.6840137600000000,  0.0000000000000000,  0.1361403200000000 ]
  mass: 91.224000
- symbol: Zr # 5
  coordinates: [  0.9428742800000000,  0.0000000000000000,  0.5962656400000000 ]
  mass: 91.224000
- symbol: Zr # 6
  coordinates: [  0.0571257200000000,  0.0000000000000000,  0.4037343600000000 ]
  mass: 91.224000
- symbol: Zr # 7
  coordinates: [  0.8159862400000000,  0.5000000000000000,  0.8638596800000000 ]
  mass: 91.224000
- symbol: Zr # 8
  coordinates: [  0.1840137600000000,  0.5000000000000000,  0.1361403200000000 ]
  mass: 91.224000
- symbol: P  # 9
  coordinates: [  0.4069726900000000,  0.0000000000000000,  0.6657723800000001 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.6703858200000000,  0.5000000000000000,  0.0399965700000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.5930273100000000,  0.0000000000000000,  0.3342276200000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.3296141800000000,  0.5000000000000000,  0.9600034300000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.9069726900000000,  0.5000000000000000,  0.6657723800000001 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.1703858200000000,  0.0000000000000000,  0.0399965700000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.0930273100000000,  0.5000000000000000,  0.3342276200000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.8296141800000000,  0.0000000000000000,  0.9600034300000000 ]
  mass: 30.973762
- symbol: O  # 17
  coordinates: [  0.6851083800000000,  0.6900593699999999,  0.1389082900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5711501900000000,  0.8106272500000000,  0.3955370200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5154870000000000,  0.0000000000000000,  0.1322430500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4288498100000000,  0.1893727500000000,  0.6044629800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6851083800000000,  0.3099406300000000,  0.1389082900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3148916200000000,  0.3099406300000000,  0.8610917100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2667911400000000,  0.0000000000000000,  0.5992275200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7332088600000000,  0.0000000000000000,  0.4007724800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4845130000000000,  0.0000000000000000,  0.8677569500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7266551100000000,  0.0000000000000000,  0.9771647500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5335920000000000,  0.5000000000000000,  0.8545637400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4664080000000000,  0.5000000000000000,  0.1454362600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8862218400000000,  0.0000000000000000,  0.3440034300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3148916200000000,  0.6900593699999999,  0.8610917100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4288498100000000,  0.8106272500000000,  0.6044629800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2733448900000000,  0.0000000000000000,  0.0228352500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5711501900000000,  0.1893727500000000,  0.3955370200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1137781600000000,  0.0000000000000000,  0.6559965700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1851083800000000,  0.1900593700000000,  0.1389082900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0711501900000000,  0.3106272500000000,  0.3955370200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0154870000000000,  0.5000000000000000,  0.1322430500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9288498100000000,  0.6893727500000000,  0.6044629800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1851083800000000,  0.8099406300000001,  0.1389082900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8148916200000000,  0.8099406300000001,  0.8610917100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7667911400000000,  0.5000000000000000,  0.5992275200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2332088600000000,  0.5000000000000000,  0.4007724800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9845130000000000,  0.5000000000000000,  0.8677569500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2266551100000000,  0.5000000000000000,  0.9771647500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0335920000000000,  0.0000000000000000,  0.8545637400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9664080000000000,  0.0000000000000000,  0.1454362600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3862218400000000,  0.5000000000000000,  0.3440034300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8148916200000000,  0.1900593700000000,  0.8610917100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9288498100000000,  0.3106272500000000,  0.6044629800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7733448900000000,  0.5000000000000000,  0.0228352500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0711501900000000,  0.6893727500000000,  0.3955370200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6137781600000000,  0.5000000000000000,  0.6559965700000000 ]
  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