Materials id 558582 / In(PO3)3 / Cc (9)

Phonon band structure

../../_images/mp-558582-band.png

Phonon DOS

../../_images/mp-558582-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558582-tprops.png

POSCAR.yaml

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

lattice:
- [    13.6423955400000008,     0.0000000000000000,    -0.0225108600000000 ] # a
- [     0.0000000000000000,     6.6294970700000002,     0.0000000000000000 ] # b
- [    -5.8950060799999999,     0.0000000000000000,     7.7358420199999998 ] # c
points:
- symbol: In # 1
  coordinates: [  0.2482195200000000,  0.2641329000000000,  0.5009272200000000 ]
  mass: 114.818000
- symbol: In # 2
  coordinates: [  0.2482195200000000,  0.7358671000000000,  0.0009272200000000 ]
  mass: 114.818000
- symbol: In # 3
  coordinates: [  0.7482195200000000,  0.7641329000000000,  0.5009272200000000 ]
  mass: 114.818000
- symbol: In # 4
  coordinates: [  0.7482195200000000,  0.2358671000000000,  0.0009272200000000 ]
  mass: 114.818000
- symbol: P  # 5
  coordinates: [  0.1036298500000000,  0.0839327200000000,  0.6723626700000001 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.3926068800000000,  0.6037792400000001,  0.8295865900000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.4924589200000000,  0.9305563000000000,  0.7315793300000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.1036298500000000,  0.9160672800000000,  0.1723626700000000 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.3926068800000000,  0.3962207600000000,  0.3295865900000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.9924589200000000,  0.5694437000000000,  0.2315793300000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.6036298500000000,  0.5839327200000000,  0.6723626700000001 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.8926068800000000,  0.1037792400000000,  0.8295865900000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.9924589200000000,  0.4305563000000000,  0.7315793300000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.6036298500000000,  0.4160672800000000,  0.1723626700000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.8926068800000000,  0.8962207599999999,  0.3295865900000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.4924589200000000,  0.0694437000000000,  0.2315793300000000 ]
  mass: 30.973762
- symbol: O  # 17
  coordinates: [  0.4178369200000000,  0.8211300800000000,  0.7881868000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4082272100000000,  0.0833274100000000,  0.5982394300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5095941300000000,  0.7618643700000000,  0.6294694900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0095941300000000,  0.7381356300000000,  0.1294694900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1448467100000000,  0.0148646900000000,  0.3381034600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1142849900000000,  0.5027766600000000,  0.3925369100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2842161400000000,  0.3804050300000000,  0.3317672100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8833752499999999,  0.0473643300000000,  0.2078635000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6448467100000000,  0.4851353100000000,  0.8381034600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2017950600000000,  0.8387990800000000,  0.1616034900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2017950600000000,  0.1612009200000000,  0.6616034900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0176084300000000,  0.0703890700000000,  0.0190738500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9082272100000000,  0.4166725900000000,  0.0982394300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3833752500000000,  0.4526356700000000,  0.7078635000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2842161400000000,  0.6195949700000000,  0.8317672100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6142849900000000,  0.9972233400000000,  0.8925369100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9178369199999999,  0.6788699200000000,  0.2881868000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0176084300000000,  0.9296109299999999,  0.5190738499999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9178369199999999,  0.3211300800000000,  0.7881868000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9082272100000000,  0.5833274100000000,  0.5982394300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0095941300000000,  0.2618643700000000,  0.6294694900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5095941300000000,  0.2381356300000000,  0.1294694900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6448467100000000,  0.5148646900000000,  0.3381034600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6142849900000000,  0.0027766600000000,  0.3925369100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7842161400000000,  0.8804050300000000,  0.3317672100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3833752500000000,  0.5473643300000000,  0.2078635000000000 ]
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- symbol: O  # 43
  coordinates: [  0.1448467100000000,  0.9851353100000000,  0.8381034600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7017950600000000,  0.3387990800000000,  0.1616034900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7017950600000000,  0.6612009200000000,  0.6616034900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5176084300000000,  0.5703890700000001,  0.0190738500000000 ]
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- symbol: O  # 47
  coordinates: [  0.4082272100000000,  0.9166725900000000,  0.0982394300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8833752499999999,  0.9526356700000000,  0.7078635000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7842161400000000,  0.1195949700000000,  0.8317672100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1142849900000000,  0.4972233400000000,  0.8925369100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4178369200000000,  0.1788699200000000,  0.2881868000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5176084300000000,  0.4296109300000000,  0.5190738499999999 ]
  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