Materials id 23276 / InCl / P2_13 (198)

Phonon band structure

../../_images/mp-23276-band.png

Phonon DOS

../../_images/mp-23276-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23276-tprops.png

POSCAR.yaml

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

lattice:
- [    12.0079064199999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.0079064199999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.0079064199999994 ] # c
points:
- symbol: Cl # 1
  coordinates: [  0.4457553600000000,  0.4984900300000000,  0.8015041100000000 ]
  mass: 35.453000
- symbol: Cl # 2
  coordinates: [  0.8015041100000000,  0.4457553600000000,  0.4984900300000000 ]
  mass: 35.453000
- symbol: Cl # 3
  coordinates: [  0.4984900300000000,  0.8015041100000000,  0.4457553600000000 ]
  mass: 35.453000
- symbol: Cl # 4
  coordinates: [  0.0015099700000000,  0.1984958900000000,  0.9457553600000000 ]
  mass: 35.453000
- symbol: Cl # 5
  coordinates: [  0.3015041100000000,  0.0542446400000000,  0.5015099700000000 ]
  mass: 35.453000
- symbol: Cl # 6
  coordinates: [  0.5015099700000000,  0.3015041100000000,  0.0542446400000000 ]
  mass: 35.453000
- symbol: Cl # 7
  coordinates: [  0.6984958900000000,  0.5542446400000000,  0.9984900300000000 ]
  mass: 35.453000
- symbol: Cl # 8
  coordinates: [  0.1984958900000000,  0.9457553600000000,  0.0015099700000000 ]
  mass: 35.453000
- symbol: Cl # 9
  coordinates: [  0.9984900300000000,  0.6984958900000000,  0.5542446400000000 ]
  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.9457553600000000,  0.0015099700000000,  0.1984958900000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.5542446400000000,  0.9984900300000000,  0.6984958900000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.0542446400000000,  0.5015099700000000,  0.3015041100000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.5585635100000000,  0.4912733700000000,  0.3023514300000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.3023514300000000,  0.5585635100000000,  0.4912733700000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.4912733700000000,  0.3023514300000000,  0.5585635100000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.0087266300000000,  0.6976485700000000,  0.0585635100000000 ]
  mass: 35.453000
- symbol: Cl # 17
  coordinates: [  0.8023514300000000,  0.9414364900000000,  0.5087266300000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.5087266300000000,  0.8023514300000000,  0.9414364900000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.1976485700000000,  0.4414364900000000,  0.9912733700000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.6976485700000000,  0.0585635100000000,  0.0087266300000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.9912733700000000,  0.1976485700000000,  0.4414364900000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.0585635100000000,  0.0087266300000000,  0.6976485700000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.4414364900000000,  0.9912733700000000,  0.1976485700000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.9414364900000000,  0.5087266300000000,  0.8023514300000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.7069547800000000,  0.7069547800000000,  0.7069547800000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.7930452200000000,  0.2930452200000000,  0.2069547800000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.2069547800000000,  0.7930452200000000,  0.2930452200000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.2930452200000000,  0.2069547800000000,  0.7930452200000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.3000526500000000,  0.3000526500000000,  0.3000526500000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1999473500000000,  0.6999473500000000,  0.8000526500000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.8000526500000000,  0.1999473500000000,  0.6999473500000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.6999473500000000,  0.8000526500000000,  0.1999473500000000 ]
  mass: 35.453000
- symbol: In # 33
  coordinates: [  0.7478953100000000,  0.7138501800000000,  0.4676088200000000 ]
  mass: 114.818000
- symbol: In # 34
  coordinates: [  0.4676088200000000,  0.7478953100000000,  0.7138501800000000 ]
  mass: 114.818000
- symbol: In # 35
  coordinates: [  0.7138501800000000,  0.4676088200000000,  0.7478953100000000 ]
  mass: 114.818000
- symbol: In # 36
  coordinates: [  0.7861498200000000,  0.5323911800000000,  0.2478953100000000 ]
  mass: 114.818000
- symbol: In # 37
  coordinates: [  0.9676088200000000,  0.7521046900000000,  0.2861498200000000 ]
  mass: 114.818000
- symbol: In # 38
  coordinates: [  0.2861498200000000,  0.9676088200000000,  0.7521046900000000 ]
  mass: 114.818000
- symbol: In # 39
  coordinates: [  0.0323911800000000,  0.2521046900000000,  0.2138501800000000 ]
  mass: 114.818000
- symbol: In # 40
  coordinates: [  0.5323911800000000,  0.2478953100000000,  0.7861498200000000 ]
  mass: 114.818000
- symbol: In # 41
  coordinates: [  0.2138501800000000,  0.0323911800000000,  0.2521046900000000 ]
  mass: 114.818000
- symbol: In # 42
  coordinates: [  0.2478953100000000,  0.7861498200000000,  0.5323911800000000 ]
  mass: 114.818000
- symbol: In # 43
  coordinates: [  0.2521046900000000,  0.2138501800000000,  0.0323911800000000 ]
  mass: 114.818000
- symbol: In # 44
  coordinates: [  0.7521046900000000,  0.2861498200000000,  0.9676088200000000 ]
  mass: 114.818000
- symbol: In # 45
  coordinates: [  0.2513864100000000,  0.2836381500000000,  0.5338787000000000 ]
  mass: 114.818000
- symbol: In # 46
  coordinates: [  0.5338787000000000,  0.2513864100000000,  0.2836381500000000 ]
  mass: 114.818000
- symbol: In # 47
  coordinates: [  0.2836381500000000,  0.5338787000000000,  0.2513864100000000 ]
  mass: 114.818000
- symbol: In # 48
  coordinates: [  0.2163618500000000,  0.4661213000000000,  0.7513864099999999 ]
  mass: 114.818000
- symbol: In # 49
  coordinates: [  0.0338787000000000,  0.2486135900000000,  0.7163618500000000 ]
  mass: 114.818000
- symbol: In # 50
  coordinates: [  0.7163618500000000,  0.0338787000000000,  0.2486135900000000 ]
  mass: 114.818000
- symbol: In # 51
  coordinates: [  0.9661213000000000,  0.7486135900000001,  0.7836381500000000 ]
  mass: 114.818000
- symbol: In # 52
  coordinates: [  0.4661213000000000,  0.7513864099999999,  0.2163618500000000 ]
  mass: 114.818000
- symbol: In # 53
  coordinates: [  0.7836381500000000,  0.9661213000000000,  0.7486135900000001 ]
  mass: 114.818000
- symbol: In # 54
  coordinates: [  0.7513864099999999,  0.2163618500000000,  0.4661213000000000 ]
  mass: 114.818000
- symbol: In # 55
  coordinates: [  0.7486135900000001,  0.7836381500000000,  0.9661213000000000 ]
  mass: 114.818000
- symbol: In # 56
  coordinates: [  0.2486135900000000,  0.7163618500000000,  0.0338787000000000 ]
  mass: 114.818000
- symbol: In # 57
  coordinates: [  0.5350142000000000,  0.5350142000000000,  0.5350142000000000 ]
  mass: 114.818000
- symbol: In # 58
  coordinates: [  0.9649858000000000,  0.4649858000000000,  0.0350142000000000 ]
  mass: 114.818000
- symbol: In # 59
  coordinates: [  0.0350142000000000,  0.9649858000000000,  0.4649858000000000 ]
  mass: 114.818000
- symbol: In # 60
  coordinates: [  0.4649858000000000,  0.0350142000000000,  0.9649858000000000 ]
  mass: 114.818000
- symbol: In # 61
  coordinates: [  0.9639078900000000,  0.9639078900000000,  0.9639078900000000 ]
  mass: 114.818000
- symbol: In # 62
  coordinates: [  0.5360921100000000,  0.0360921100000000,  0.4639078900000000 ]
  mass: 114.818000
- symbol: In # 63
  coordinates: [  0.4639078900000000,  0.5360921100000000,  0.0360921100000000 ]
  mass: 114.818000
- symbol: In # 64
  coordinates: [  0.0360921100000000,  0.4639078900000000,  0.5360921100000000 ]
  mass: 114.818000
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
- 61
- 62
- 63
- 64

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