mp-23276-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.