Materials id 530571 / Na4Sn3O8 / P4_132 (213)

Phonon band structure

../../_images/mp-530571-band.png

Phonon DOS

../../_images/mp-530571-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530571-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2439972000000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.2439972000000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.2439972000000008 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.1072087700000000,  0.8750000000000000,  0.6427912300000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.1250000000000000,  0.1427912300000000,  0.3927912300000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.1427912300000000,  0.3927912300000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3572087700000000,  0.6072087700000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3750000000000000,  0.8572087700000000,  0.8927912300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.3927912300000000,  0.1250000000000000,  0.1427912300000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6072087700000000,  0.6250000000000000,  0.3572087700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.6250000000000000,  0.3572087700000000,  0.6072087700000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.6427912300000000,  0.1072087700000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8572087700000000,  0.8927912300000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.8750000000000000,  0.6427912300000000,  0.1072087700000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.8927912300000000,  0.3750000000000000,  0.8572087700000000 ]
  mass: 22.989769
- symbol: O  # 17
  coordinates: [  0.0916600500000000,  0.6340703900000000,  0.5963345200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0963345200000000,  0.4083399500000000,  0.3659296100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1159296100000000,  0.6583399500000000,  0.1536654800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1195052100000000,  0.1195052100000000,  0.1195052100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1304947900000000,  0.8695052100000000,  0.3695052100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1340703900000000,  0.9036654800000000,  0.9083399500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1536654800000000,  0.1159296100000000,  0.6583399500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1583399500000000,  0.3463345200000000,  0.8840703900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3416600500000000,  0.6536654800000000,  0.3840703900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3463345200000000,  0.8840703900000000,  0.1583399500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3659296100000000,  0.0963345200000000,  0.4083399500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3695052100000000,  0.1304947900000000,  0.8695052100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3804947900000000,  0.8804947900000000,  0.6195052100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3840703900000000,  0.3416600500000000,  0.6536654800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4036654800000000,  0.5916600500000000,  0.8659296100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4083399500000000,  0.3659296100000000,  0.0963345200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5916600500000000,  0.8659296100000000,  0.4036654800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5963345200000000,  0.0916600500000000,  0.6340703900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6159296100000000,  0.8416600500000000,  0.8463345200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6195052100000000,  0.3804947900000000,  0.8804947900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6304947900000000,  0.6304947900000000,  0.6304947900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6340703900000000,  0.5963345200000000,  0.0916600500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6536654800000000,  0.3840703900000000,  0.3416600500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6583399500000000,  0.1536654800000000,  0.1159296100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8416600500000000,  0.8463345200000000,  0.6159296100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8463345200000000,  0.6159296100000000,  0.8416600500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8659296100000000,  0.4036654800000000,  0.5916600500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8695052100000000,  0.3695052100000000,  0.1304947900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8804947900000000,  0.6195052100000000,  0.3804947900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8840703900000000,  0.1583399500000000,  0.3463345200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9036654800000000,  0.9083399500000000,  0.1340703900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9083399500000000,  0.1340703900000000,  0.9036654800000000 ]
  mass: 15.999400
- symbol: Sn # 49
  coordinates: [  0.1181123400000000,  0.6318876600000000,  0.3750000000000000 ]
  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.1250000000000000,  0.8818876600000000,  0.1318876600000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.1318876600000000,  0.1250000000000000,  0.8818876600000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.3681123400000000,  0.8750000000000000,  0.3818876600000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.3750000000000000,  0.1181123400000000,  0.6318876600000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.3818876600000000,  0.3681123400000000,  0.8750000000000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.6181123400000000,  0.8681123400000000,  0.6250000000000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.6250000000000000,  0.6181123400000000,  0.8681123400000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.6318876600000000,  0.3750000000000000,  0.1181123400000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.8681123400000000,  0.6250000000000000,  0.6181123400000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.8750000000000000,  0.3818876600000000,  0.3681123400000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.8818876600000000,  0.1318876600000000,  0.1250000000000000 ]
  mass: 118.710000
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
- 55
- 56
- 57
- 58
- 59
- 60

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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