Materials id 557920 / Zn3(PO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-557920-band.png

Phonon DOS

../../_images/mp-557920-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557920-tprops.png

POSCAR.yaml

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

lattice:
- [     8.2248344499999995,     0.0000000000000000,    -0.0074405800000000 ] # a
- [     0.0000000000000000,     5.6262002999999998,     0.0000000000000000 ] # b
- [    -3.8829862500000001,     0.0000000000000000,    14.6749023199999993 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.2265560200000000,  0.9471903000000000,  0.4329051300000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.0000000000000000,  0.2484496700000000,  0.2500000000000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.2265560200000000,  0.0528097000000000,  0.9329051300000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.2734439800000000,  0.4471903000000000,  0.0670948700000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.5000000000000000,  0.2515503300000000,  0.7500000000000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.2734439800000000,  0.5528097000000000,  0.5670948700000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.7265560200000000,  0.4471903000000000,  0.4329051300000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.5000000000000000,  0.7484496700000000,  0.2500000000000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.7265560200000000,  0.5528097000000000,  0.9329051300000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.7734439800000000,  0.9471903000000000,  0.0670948700000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.0000000000000000,  0.7515503300000000,  0.7500000000000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.7734439800000000,  0.0528097000000000,  0.5670948700000000 ]
  mass: 65.409000
- symbol: P  # 13
  coordinates: [  0.1624480600000000,  0.9294391500000000,  0.1284681700000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3375519400000000,  0.5705608500000000,  0.8715318300000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.3375519400000000,  0.4294391500000000,  0.3715318300000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.1624480600000000,  0.0705608500000000,  0.6284681700000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.6624480600000000,  0.4294391500000000,  0.1284681700000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.8375519400000000,  0.0705608500000000,  0.8715318300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.8375519400000000,  0.9294391500000000,  0.3715318300000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.6624480600000000,  0.5705608500000000,  0.6284681700000000 ]
  mass: 30.973762
- symbol: O  # 21
  coordinates: [  0.4950378000000000,  0.4723331600000000,  0.6467479900000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7947501400000000,  0.5769475700000000,  0.7195073700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1221938600000000,  0.3084205900000000,  0.5786665400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9950378000000000,  0.0276668400000000,  0.1467479900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0049622000000000,  0.0276668400000000,  0.3532520100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2947501400000000,  0.9230524300000000,  0.2195073700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5049622000000000,  0.4723331600000000,  0.8532520099999999 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3778061400000000,  0.1915794100000000,  0.4213334600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2052498600000000,  0.5769475700000000,  0.7804926300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2161610800000000,  0.1085941500000000,  0.0618347200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8778061400000000,  0.3084205900000000,  0.9213334600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2838389200000000,  0.3914058500000000,  0.9381652800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7161610800000000,  0.3914058500000000,  0.5618347200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6221938600000000,  0.1915794100000000,  0.0786665400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7838389200000000,  0.1085941500000000,  0.4381652800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7052498600000000,  0.9230524300000000,  0.2804926300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9950378000000000,  0.9723331600000000,  0.6467479900000001 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2947501400000000,  0.0769475700000000,  0.7195073700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6221938600000000,  0.8084205900000000,  0.5786665400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4950378000000000,  0.5276668400000000,  0.1467479900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5049622000000000,  0.5276668400000000,  0.3532520100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7947501400000000,  0.4230524300000000,  0.2195073700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0049622000000000,  0.9723331600000000,  0.8532520099999999 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8778061400000000,  0.6915794100000000,  0.4213334600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7052498600000000,  0.0769475700000000,  0.7804926300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7161610800000000,  0.6085941499999999,  0.0618347200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3778061400000000,  0.8084205900000000,  0.9213334600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7838389200000000,  0.8914058500000001,  0.9381652800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2161610800000000,  0.8914058500000001,  0.5618347200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1221938600000000,  0.6915794100000000,  0.0786665400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2838389200000000,  0.6085941499999999,  0.4381652800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2052498600000000,  0.4230524300000000,  0.2804926300000000 ]
  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