mp-560789-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.5872297300000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.0665247600000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.0382751500000005 ] # c
points:
- symbol: Sb # 1
coordinates: [ 0.5000000000000000, 0.7932298200000000, 0.9409181800000000 ]
mass: 121.760000
- symbol: Sb # 2
coordinates: [ 0.5000000000000000, 0.7067701800000000, 0.4409181800000000 ]
mass: 121.760000
- symbol: Sb # 3
coordinates: [ 0.5000000000000000, 0.2932298200000000, 0.5590818200000000 ]
mass: 121.760000
- symbol: Sb # 4
coordinates: [ 0.5000000000000000, 0.2067701800000000, 0.0590818200000000 ]
mass: 121.760000
- symbol: Sb # 5
coordinates: [ 0.0000000000000000, 0.2932298200000000, 0.9409181800000000 ]
mass: 121.760000
- symbol: Sb # 6
coordinates: [ 0.0000000000000000, 0.2067701800000000, 0.4409181800000000 ]
mass: 121.760000
- symbol: Sb # 7
coordinates: [ 0.0000000000000000, 0.7932298200000000, 0.5590818200000000 ]
mass: 121.760000
- symbol: Sb # 8
coordinates: [ 0.0000000000000000, 0.7067701800000000, 0.0590818200000000 ]
mass: 121.760000
- symbol: I # 9
coordinates: [ 0.2500000000000000, 0.0918106200000000, 0.7500000000000000 ]
mass: 126.904470
- symbol: I # 10
coordinates: [ 0.7500000000000000, 0.9081893800000000, 0.2500000000000000 ]
mass: 126.904470
- symbol: I # 11
coordinates: [ 0.7500000000000000, 0.0918106200000000, 0.7500000000000000 ]
mass: 126.904470
- symbol: I # 12
coordinates: [ 0.2500000000000000, 0.9081893800000000, 0.2500000000000000 ]
mass: 126.904470
- symbol: I # 13
coordinates: [ 0.7500000000000000, 0.5918106200000000, 0.7500000000000000 ]
mass: 126.904470
- symbol: I # 14
coordinates: [ 0.2500000000000000, 0.4081893800000000, 0.2500000000000000 ]
mass: 126.904470
- symbol: I # 15
coordinates: [ 0.2500000000000000, 0.5918106200000000, 0.7500000000000000 ]
mass: 126.904470
- symbol: I # 16
coordinates: [ 0.7500000000000000, 0.4081893800000000, 0.2500000000000000 ]
mass: 126.904470
- symbol: Cl # 17
coordinates: [ 0.1617743000000000, 0.9665965800000000, 0.8607703900000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.6617743000000000, 0.9665965800000000, 0.6392296100000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.8382257000000000, 0.0334034200000000, 0.1392296100000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.1617743000000000, 0.0334034200000000, 0.1392296100000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.3382257000000000, 0.0334034200000000, 0.3607703900000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.6617743000000000, 0.0334034200000000, 0.3607703900000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.3382257000000000, 0.9665965800000000, 0.6392296100000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.8382257000000000, 0.9665965800000000, 0.8607703900000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.6617743000000000, 0.4665965800000000, 0.8607703900000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.1617743000000000, 0.4665965800000000, 0.6392296100000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.3382257000000000, 0.5334034200000000, 0.1392296100000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.6617743000000000, 0.5334034200000000, 0.1392296100000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.8382257000000000, 0.5334034200000000, 0.3607703900000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.1617743000000000, 0.5334034200000000, 0.3607703900000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.8382257000000000, 0.4665965800000000, 0.6392296100000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.3382257000000000, 0.4665965800000000, 0.8607703900000000 ]
mass: 35.453000
- symbol: F # 33
coordinates: [ 0.3729982800000000, 0.7613333200000000, 0.3454349400000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.5000000000000000, 0.5712499200000000, 0.3677149500000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.5000000000000000, 0.4287500800000000, 0.6322850500000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.3729982800000000, 0.2613333200000000, 0.1545650600000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.3702494700000000, 0.6586408600000000, 0.5303206900000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.5000000000000000, 0.3494470300000000, 0.9966438500000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.5000000000000000, 0.9287500800000000, 0.8677149500000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.5000000000000000, 0.0712499200000000, 0.1322850500000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.6270017200000000, 0.7613333200000000, 0.3454349400000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.3702494700000000, 0.3413591400000000, 0.4696793100000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.3729982800000000, 0.7386666800000000, 0.8454349400000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.6297505300000000, 0.3413591400000000, 0.4696793100000000 ]
mass: 18.998403
- symbol: F # 45
coordinates: [ 0.3702494700000000, 0.1586408600000000, 0.9696793100000000 ]
mass: 18.998403
- symbol: F # 46
coordinates: [ 0.5000000000000000, 0.1505529700000000, 0.4966438500000000 ]
mass: 18.998403
- symbol: F # 47
coordinates: [ 0.6270017200000000, 0.7386666800000000, 0.8454349400000000 ]
mass: 18.998403
- symbol: F # 48
coordinates: [ 0.3729982800000000, 0.2386666800000000, 0.6545650600000000 ]
mass: 18.998403
- symbol: F # 49
coordinates: [ 0.6297505300000000, 0.1586408600000000, 0.9696793100000000 ]
mass: 18.998403
- symbol: F # 50
coordinates: [ 0.6270017200000000, 0.2386666800000000, 0.6545650600000000 ]
mass: 18.998403
- symbol: F # 51
coordinates: [ 0.6270017200000000, 0.2613333200000000, 0.1545650600000000 ]
mass: 18.998403
- symbol: F # 52
coordinates: [ 0.5000000000000000, 0.6505529700000000, 0.0033561500000000 ]
mass: 18.998403
- symbol: F # 53
coordinates: [ 0.6297505300000000, 0.6586408600000000, 0.5303206900000000 ]
mass: 18.998403
- symbol: F # 54
coordinates: [ 0.6297505300000000, 0.8413591400000000, 0.0303206900000000 ]
mass: 18.998403
- symbol: F # 55
coordinates: [ 0.3702494700000000, 0.8413591400000000, 0.0303206900000000 ]
mass: 18.998403
- symbol: F # 56
coordinates: [ 0.5000000000000000, 0.8494470300000000, 0.5033561500000000 ]
mass: 18.998403
- symbol: F # 57
coordinates: [ 0.8729982800000000, 0.2613333200000000, 0.3454349400000000 ]
mass: 18.998403
- symbol: F # 58
coordinates: [ 0.0000000000000000, 0.0712499200000000, 0.3677149500000000 ]
mass: 18.998403
- symbol: F # 59
coordinates: [ 0.0000000000000000, 0.9287500800000000, 0.6322850500000000 ]
mass: 18.998403
- symbol: F # 60
coordinates: [ 0.8729982800000000, 0.7613333200000000, 0.1545650600000000 ]
mass: 18.998403
- symbol: F # 61
coordinates: [ 0.8702494700000000, 0.1586408600000000, 0.5303206900000000 ]
mass: 18.998403
- symbol: F # 62
coordinates: [ 0.0000000000000000, 0.8494470300000000, 0.9966438500000000 ]
mass: 18.998403
- symbol: F # 63
coordinates: [ 0.0000000000000000, 0.4287500800000000, 0.8677149500000000 ]
mass: 18.998403
- symbol: F # 64
coordinates: [ 0.0000000000000000, 0.5712499200000000, 0.1322850500000000 ]
mass: 18.998403
- symbol: F # 65
coordinates: [ 0.1270017200000000, 0.2613333200000000, 0.3454349400000000 ]
mass: 18.998403
- symbol: F # 66
coordinates: [ 0.8702494700000000, 0.8413591400000000, 0.4696793100000000 ]
mass: 18.998403
- symbol: F # 67
coordinates: [ 0.8729982800000000, 0.2386666800000000, 0.8454349400000000 ]
mass: 18.998403
- symbol: F # 68
coordinates: [ 0.1297505300000000, 0.8413591400000000, 0.4696793100000000 ]
mass: 18.998403
- symbol: F # 69
coordinates: [ 0.8702494700000000, 0.6586408600000000, 0.9696793100000000 ]
mass: 18.998403
- symbol: F # 70
coordinates: [ 0.0000000000000000, 0.6505529700000000, 0.4966438500000000 ]
mass: 18.998403
- symbol: F # 71
coordinates: [ 0.1270017200000000, 0.2386666800000000, 0.8454349400000000 ]
mass: 18.998403
- symbol: F # 72
coordinates: [ 0.8729982800000000, 0.7386666800000000, 0.6545650600000000 ]
mass: 18.998403
- symbol: F # 73
coordinates: [ 0.1297505300000000, 0.6586408600000000, 0.9696793100000000 ]
mass: 18.998403
- symbol: F # 74
coordinates: [ 0.1270017200000000, 0.7386666800000000, 0.6545650600000000 ]
mass: 18.998403
- symbol: F # 75
coordinates: [ 0.1270017200000000, 0.7613333200000000, 0.1545650600000000 ]
mass: 18.998403
- symbol: F # 76
coordinates: [ 0.0000000000000000, 0.1505529700000000, 0.0033561500000000 ]
mass: 18.998403
- symbol: F # 77
coordinates: [ 0.1297505300000000, 0.1586408600000000, 0.5303206900000000 ]
mass: 18.998403
- symbol: F # 78
coordinates: [ 0.1297505300000000, 0.3413591400000000, 0.0303206900000000 ]
mass: 18.998403
- symbol: F # 79
coordinates: [ 0.8702494700000000, 0.3413591400000000, 0.0303206900000000 ]
mass: 18.998403
- symbol: F # 80
coordinates: [ 0.0000000000000000, 0.3494470300000000, 0.5033561500000000 ]
mass: 18.998403
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.