Materials id 6397 / Na2Ca(SO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-6397-band.png

Phonon DOS

../../_images/mp-6397-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6397-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0535847700000005,     0.0000000000000000,     0.0629195500000000 ] # a
- [     0.0000000000000000,     8.2588608400000005,     0.0000000000000000 ] # b
- [    -3.1742247899999998,     0.0000000000000000,     7.8974697699999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8888271300000000,  0.6271852700000000,  0.8674527100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1111728700000000,  0.6271852700000000,  0.6325472900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1111728700000000,  0.3728147300000000,  0.1325472900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8888271300000000,  0.3728147300000000,  0.3674527100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8378820800000000,  0.8366406900000000,  0.6557171700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1621179200000000,  0.8366406900000000,  0.8442828300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1621179200000000,  0.1633593100000000,  0.3442828300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8378820800000000,  0.1633593100000000,  0.1557171700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1604938700000000,  0.2703127800000000,  0.7774145900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8395061300000000,  0.2703127800000000,  0.7225854100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3774168000000000,  0.5856116700000000,  0.4402743300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6225832000000000,  0.5856116700000000,  0.0597256700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6225832000000000,  0.4143883300000000,  0.5597256700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3774168000000000,  0.4143883300000000,  0.9402743300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1604938700000000,  0.7296872200000000,  0.2774145900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8395061300000000,  0.7296872200000000,  0.2225854100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3888271300000000,  0.1271852700000000,  0.8674527100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6111728700000000,  0.1271852700000000,  0.6325472900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6111728700000000,  0.8728147300000000,  0.1325472900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3888271300000000,  0.8728147300000000,  0.3674527100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3378820800000000,  0.3366406900000000,  0.6557171700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6621179200000000,  0.3366406900000000,  0.8442828300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6621179200000000,  0.6633593100000000,  0.3442828300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3378820800000000,  0.6633593100000000,  0.1557171700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6604938700000000,  0.7703127800000000,  0.7774145900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3395061300000000,  0.7703127800000000,  0.7225854100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8774168000000000,  0.0856116700000000,  0.4402743300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1225832000000000,  0.0856116700000000,  0.0597256700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1225832000000000,  0.9143883300000000,  0.5597256700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8774168000000000,  0.9143883300000000,  0.9402743300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6604938700000000,  0.2296872200000000,  0.2774145900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3395061300000000,  0.2296872200000000,  0.2225854100000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.8595545300000000,  0.5524319900000000,  0.5643808200000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.1404454700000000,  0.4475680100000000,  0.4356191800000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.1404454700000000,  0.5524319900000000,  0.9356191800000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.8595545300000000,  0.4475680100000000,  0.0643808200000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.3595545300000000,  0.0524319900000000,  0.5643808200000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.6404454700000000,  0.9475680100000000,  0.4356191800000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6404454700000000,  0.0524319900000000,  0.9356191800000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.3595545300000000,  0.9475680100000000,  0.0643808200000000 ]
  mass: 22.989769
- symbol: S  # 41
  coordinates: [  0.1842122900000000,  0.2153037900000000,  0.1874091900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8157877100000001,  0.7846962100000000,  0.8125908100000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.8157877100000001,  0.2153037900000000,  0.3125908100000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.1842122900000000,  0.7846962100000000,  0.6874091900000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6842122899999999,  0.7153037900000000,  0.1874091900000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3157877100000000,  0.2846962100000000,  0.8125908100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.3157877100000000,  0.7153037900000000,  0.3125908100000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6842122899999999,  0.2846962100000000,  0.6874091900000000 ]
  mass: 32.065000
- symbol: Ca # 49
  coordinates: [  0.0000000000000000,  0.9398662200000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.0000000000000000,  0.0601337800000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.5000000000000000,  0.4398662200000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.5000000000000000,  0.5601337800000000,  0.7500000000000000 ]
  mass: 40.078000
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