Materials id 558198 / Na2Cd(SO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-558198-band.png

Phonon DOS

../../_images/mp-558198-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558198-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0788311700000008,     0.0000000000000000,    -0.0030172800000000 ] # a
- [     0.0000000000000000,     8.2101900000000008,     0.0000000000000000 ] # b
- [    -3.6274511399999998,     0.0000000000000000,     7.9084222000000004 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.6378279800000000,  0.9431516800000000,  0.4378916800000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.3621720200000000,  0.0568483200000000,  0.5621083200000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3621720200000000,  0.9431516800000000,  0.0621083200000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.6378279800000000,  0.0568483200000000,  0.9378916800000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.1378279800000000,  0.4431516800000000,  0.4378916800000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.8621720200000000,  0.5568483200000000,  0.5621083200000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.8621720200000000,  0.4431516800000000,  0.0621083200000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.1378279800000000,  0.5568483200000000,  0.9378916800000000 ]
  mass: 22.989769
- symbol: Cd # 9
  coordinates: [  0.5000000000000000,  0.4324129700000000,  0.2500000000000000 ]
  mass: 112.411000
- symbol: Cd # 10
  coordinates: [  0.5000000000000000,  0.5675870300000000,  0.7500000000000000 ]
  mass: 112.411000
- symbol: Cd # 11
  coordinates: [  0.0000000000000000,  0.9324129700000000,  0.2500000000000000 ]
  mass: 112.411000
- symbol: Cd # 12
  coordinates: [  0.0000000000000000,  0.0675870300000000,  0.7500000000000000 ]
  mass: 112.411000
- symbol: S  # 13
  coordinates: [  0.3103074600000000,  0.7129147800000000,  0.3135372200000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.6896925400000000,  0.7129147800000000,  0.1864627800000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.6896925400000000,  0.2870852200000000,  0.6864627800000001 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.3103074600000000,  0.2870852200000000,  0.8135372199999999 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.8103074600000000,  0.2129147800000000,  0.3135372200000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.1896925400000000,  0.2129147800000000,  0.1864627800000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.1896925400000000,  0.7870852200000000,  0.6864627800000001 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.8103074600000000,  0.7870852200000000,  0.8135372199999999 ]
  mass: 32.065000
- symbol: O  # 21
  coordinates: [  0.6488929300000000,  0.2297081700000000,  0.2487683400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1388969800000000,  0.9100240500000000,  0.5490721200000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1580975800000000,  0.8496183300000000,  0.8301557500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3511070700000000,  0.7702918300000000,  0.7512316600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1388969800000000,  0.0899759500000000,  0.0490721200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6147249900000000,  0.8713635800000000,  0.1324140600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3852750100000000,  0.8713635800000000,  0.3675859400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6147249900000000,  0.1286364200000000,  0.6324140600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8611030200000001,  0.9100240500000000,  0.9509278799999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8419024200000000,  0.8496183300000000,  0.6698442500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3511070700000000,  0.2297081700000000,  0.2512316600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8419024200000000,  0.1503816700000000,  0.1698442500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6488929300000000,  0.7702918300000000,  0.7487683400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1580975800000000,  0.1503816700000000,  0.3301557500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3852750100000000,  0.1286364200000000,  0.8675859400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8611030200000001,  0.0899759500000000,  0.4509278800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1488929300000000,  0.7297081700000000,  0.2487683400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6388969799999999,  0.4100240500000000,  0.5490721200000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6580975800000000,  0.3496183300000000,  0.8301557500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8511070700000000,  0.2702918300000000,  0.7512316600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6388969799999999,  0.5899759500000000,  0.0490721200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1147249900000000,  0.3713635800000000,  0.1324140600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8852750100000000,  0.3713635800000000,  0.3675859400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1147249900000000,  0.6286364200000000,  0.6324140600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3611030200000000,  0.4100240500000000,  0.9509278799999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3419024200000000,  0.3496183300000000,  0.6698442500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8511070700000000,  0.7297081700000000,  0.2512316600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3419024200000000,  0.6503816700000000,  0.1698442500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1488929300000000,  0.2702918300000000,  0.7487683400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6580975800000000,  0.6503816700000000,  0.3301557500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8852750100000000,  0.6286364200000000,  0.8675859400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3611030200000000,  0.5899759500000000,  0.4509278800000000 ]
  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