Materials id 558985 / La3Si2ClO8 / C2/c (15)

Phonon band structure

../../_images/mp-558985-band.png

Phonon DOS

../../_images/mp-558985-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558985-tprops.png

POSCAR.yaml

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

lattice:
- [    14.3631505599999993,     0.0000000000000000,    -0.0250531600000000 ] # a
- [     0.0000000000000000,     6.4856585000000004,     0.0000000000000000 ] # b
- [    -1.2568921200000001,     0.0000000000000000,     8.7326765700000006 ] # c
points:
- symbol: La # 1
  coordinates: [  0.0000000000000000,  0.0709041000000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.1849370400000000,  0.3949674400000000,  0.1706155700000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.3150629600000000,  0.8949674399999999,  0.3293844300000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.3150629600000000,  0.1050325600000000,  0.8293844300000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.1849370400000000,  0.6050325600000001,  0.6706155700000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.0000000000000000,  0.9290959000000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.5000000000000000,  0.5709041000000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.6849370400000000,  0.8949674399999999,  0.1706155700000000 ]
  mass: 138.905470
- symbol: La # 9
  coordinates: [  0.8150629600000000,  0.3949674400000000,  0.3293844300000000 ]
  mass: 138.905470
- symbol: La # 10
  coordinates: [  0.8150629600000000,  0.6050325600000001,  0.8293844300000000 ]
  mass: 138.905470
- symbol: La # 11
  coordinates: [  0.6849370400000000,  0.1050325600000000,  0.6706155700000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.5000000000000000,  0.4290959000000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: Si # 13
  coordinates: [  0.3418211900000000,  0.5554228800000000,  0.9734456300000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.1581788100000000,  0.9445771200000000,  0.0265543700000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.1581788100000000,  0.0554228800000000,  0.5265543700000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.3418211900000000,  0.4445771200000000,  0.4734456300000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.8418211900000000,  0.0554228800000000,  0.9734456300000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6581788100000000,  0.4445771200000000,  0.0265543700000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.6581788100000000,  0.5554228800000000,  0.5265543700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.8418211900000000,  0.9445771200000000,  0.4734456300000000 ]
  mass: 28.085500
- symbol: Cl # 21
  coordinates: [  0.0000000000000000,  0.5252559400000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.0000000000000000,  0.4747440600000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.5000000000000000,  0.0252559400000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.5000000000000000,  0.9747440600000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: O  # 25
  coordinates: [  0.3552556500000000,  0.2622781900000000,  0.3520098300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4225669200000000,  0.6237506300000000,  0.4668764200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2606450800000000,  0.9423455600000000,  0.5815882400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2606450800000000,  0.0576544400000000,  0.0815882400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0774330800000000,  0.1237506300000000,  0.0331235800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3552556500000000,  0.7377218100000000,  0.8520098300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1447443500000000,  0.2377218100000000,  0.6479901700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1541851600000000,  0.1160704200000000,  0.3464090400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3458148400000000,  0.3839295800000000,  0.6535909600000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1541851600000000,  0.8839295800000000,  0.8464090399999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2393549200000000,  0.4423455600000000,  0.9184117600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0774330800000000,  0.8762493700000000,  0.5331235800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2393549200000000,  0.5576544400000000,  0.4184117600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4225669200000000,  0.3762493700000000,  0.9668764200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1447443500000000,  0.7622781900000000,  0.1479901700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3458148400000000,  0.6160704200000000,  0.1535909600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8552556500000000,  0.7622781900000000,  0.3520098300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9225669200000000,  0.1237506300000000,  0.4668764200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7606450800000000,  0.4423455600000000,  0.5815882400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7606450800000000,  0.5576544400000000,  0.0815882400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5774330800000000,  0.6237506300000000,  0.0331235800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8552556500000000,  0.2377218100000000,  0.8520098300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6447443500000000,  0.7377218100000000,  0.6479901700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6541851600000000,  0.6160704200000000,  0.3464090400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8458148400000000,  0.8839295800000000,  0.6535909600000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6541851600000000,  0.3839295800000000,  0.8464090399999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7393549200000000,  0.9423455600000000,  0.9184117600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5774330800000000,  0.3762493700000000,  0.5331235800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7393549200000000,  0.0576544400000000,  0.4184117600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9225669200000000,  0.8762493700000000,  0.9668764200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6447443500000000,  0.2622781900000000,  0.1479901700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8458148400000000,  0.1160704200000000,  0.1535909600000000 ]
  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
- 53
- 54
- 55
- 56

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