Materials id 555488 / Na5AlP2(O4F)2 / P-3 (147)

Phonon band structure

../../_images/mp-555488-band.png

Phonon DOS

../../_images/mp-555488-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555488-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4804402299999992,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -5.2402201300000000,     9.0763274799999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.6070751400000001 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0835111000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4744668700000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1698979200000000,  0.3151208100000000,  0.7344194400000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1452229100000000,  0.8301020800000000,  0.7344194400000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.8301020800000000,  0.6848791900000000,  0.2655805600000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.8547770900000000,  0.1698979200000000,  0.2655805600000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.6848791900000000,  0.8547770900000000,  0.7344194400000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5255331300000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.3151208100000000,  0.1452229100000000,  0.2655805600000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9164889000000001 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Al # 16
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: P  # 19
  coordinates: [  0.8136744000000000,  0.6294316200000000,  0.7494788300000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.3705683800000000,  0.1842427800000000,  0.7494788300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.6294316200000000,  0.8157572199999999,  0.2505211700000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.1863256000000000,  0.3705683800000000,  0.2505211700000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8157572199999999,  0.1863256000000000,  0.7494788300000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.1842427800000000,  0.8136744000000000,  0.2505211700000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.5682070299999999,  0.8722767800000000,  0.4226677400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4291280100000000,  0.3503845100000000,  0.7012898900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1277232200000000,  0.6959302500000000,  0.4226677400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6959302500000000,  0.5682070299999999,  0.5773322600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5708719900000000,  0.6496154900000000,  0.2987101100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9027225400000000,  0.1035561900000000,  0.7433917000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4317854800000000,  0.1747515500000000,  0.9560090999999999 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0787435100000000,  0.4291280100000000,  0.2987101100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5682145199999999,  0.8252484500000000,  0.0439909000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8964438100000000,  0.7991663300000000,  0.7433917000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1035561900000000,  0.2008336700000000,  0.2566083000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6496154900000000,  0.0787435100000000,  0.7012898900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2008336700000000,  0.0972774600000000,  0.7433917000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8722767800000000,  0.3040697500000000,  0.5773322600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9212564900000000,  0.5708719900000000,  0.7012898900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3040697500000000,  0.4317929700000000,  0.4226677400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7429660700000000,  0.5682145199999999,  0.9560090999999999 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4317929700000000,  0.1277232200000000,  0.5773322600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2570339300000000,  0.4317854800000000,  0.0439909000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0972774600000000,  0.8964438100000000,  0.2566083000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8252484500000000,  0.2570339300000000,  0.9560090999999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7991663300000000,  0.9027225400000000,  0.2566083000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3503845100000000,  0.9212564900000000,  0.2987101100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1747515500000000,  0.7429660700000000,  0.0439909000000000 ]
  mass: 15.999400
- symbol: F  # 49
  coordinates: [  0.8627947000000000,  0.4800193600000000,  0.3099879000000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.6172246700000000,  0.1372053000000000,  0.3099879000000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.3827753300000000,  0.8627947000000000,  0.6900121000000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.4800193600000000,  0.6172246700000000,  0.6900121000000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.5199806400000000,  0.3827753300000000,  0.3099879000000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.1372053000000000,  0.5199806400000000,  0.6900121000000000 ]
  mass: 18.998403
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
- 53
- 54

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.

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