mp-28772-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.7494745999999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.3747372999999996, 9.3093180800000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 18.2436481400000012 ] # c
points:
- symbol: S # 1
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6326385600000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0340281100000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9659718900000001 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3673614400000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2993052200000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7006947800000000 ]
mass: 32.065000
- symbol: Cl # 7
coordinates: [ 0.8949491700000000, 0.7898983400000000, 0.0755623900000000 ]
mass: 35.453000
- symbol: Cl # 8
coordinates: [ 0.4383841600000000, 0.8767683200000000, 0.5911042700000000 ]
mass: 35.453000
- symbol: Cl # 9
coordinates: [ 0.4383841600000000, 0.5616158400000000, 0.5911042700000000 ]
mass: 35.453000
- symbol: Cl # 10
coordinates: [ 0.2101016600000000, 0.1050508300000000, 0.0755623900000000 ]
mass: 35.453000
- symbol: Cl # 11
coordinates: [ 0.8949491700000000, 0.1050508300000000, 0.0755623900000000 ]
mass: 35.453000
- symbol: Cl # 12
coordinates: [ 0.1232316800000000, 0.5616158400000000, 0.5911042700000000 ]
mass: 35.453000
- symbol: Cl # 13
coordinates: [ 0.8773517400000000, 0.4386758700000000, 0.7575160900000000 ]
mass: 35.453000
- symbol: Cl # 14
coordinates: [ 0.7720092000000000, 0.2279908000000000, 0.9091505800000000 ]
mass: 35.453000
- symbol: Cl # 15
coordinates: [ 0.4559815900000000, 0.2279908000000000, 0.9091505800000000 ]
mass: 35.453000
- symbol: Cl # 16
coordinates: [ 0.5613241300000000, 0.4386758700000000, 0.7575160900000000 ]
mass: 35.453000
- symbol: Cl # 17
coordinates: [ 0.7720092000000000, 0.5440184100000000, 0.9091505800000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.5613241300000000, 0.1226482600000000, 0.7575160900000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.8598076900000000, 0.4299038500000000, 0.0819198900000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.7632371900000000, 0.2367628100000000, 0.5847467800000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.4735256400000000, 0.2367628100000000, 0.5847467800000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.5700961500000000, 0.4299038500000000, 0.0819198900000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.5700961500000000, 0.1401923100000000, 0.0819198900000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.7632371900000000, 0.5264743600000000, 0.5847467800000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.5616158400000000, 0.1232316800000000, 0.4088957300000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.1050508300000000, 0.2101016600000000, 0.9244376100000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.1050508300000000, 0.8949491700000000, 0.9244376100000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.8767683200000000, 0.4383841600000000, 0.4088957300000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.5616158400000000, 0.4383841600000000, 0.4088957300000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.7898983400000000, 0.8949491700000000, 0.9244376100000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.5440184100000000, 0.7720092000000000, 0.0908494200000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.4386758700000000, 0.5613241300000000, 0.2424839100000000 ]
mass: 35.453000
- symbol: Cl # 33
coordinates: [ 0.1226482600000000, 0.5613241300000000, 0.2424839100000000 ]
mass: 35.453000
- symbol: Cl # 34
coordinates: [ 0.2279908000000000, 0.7720092000000000, 0.0908494200000000 ]
mass: 35.453000
- symbol: Cl # 35
coordinates: [ 0.4386758700000000, 0.8773517400000000, 0.2424839100000000 ]
mass: 35.453000
- symbol: Cl # 36
coordinates: [ 0.2279908000000000, 0.4559815900000000, 0.0908494200000000 ]
mass: 35.453000
- symbol: Cl # 37
coordinates: [ 0.5264743600000000, 0.7632371900000000, 0.4152532200000000 ]
mass: 35.453000
- symbol: Cl # 38
coordinates: [ 0.4299038500000000, 0.5700961500000000, 0.9180801100000000 ]
mass: 35.453000
- symbol: Cl # 39
coordinates: [ 0.1401923100000000, 0.5700961500000000, 0.9180801100000000 ]
mass: 35.453000
- symbol: Cl # 40
coordinates: [ 0.2367628100000000, 0.7632371900000000, 0.4152532200000000 ]
mass: 35.453000
- symbol: Cl # 41
coordinates: [ 0.2367628100000000, 0.4735256400000000, 0.4152532200000000 ]
mass: 35.453000
- symbol: Cl # 42
coordinates: [ 0.4299038500000000, 0.8598076900000000, 0.9180801100000000 ]
mass: 35.453000
- symbol: Cl # 43
coordinates: [ 0.2282825100000000, 0.4565650100000000, 0.7422290600000000 ]
mass: 35.453000
- symbol: Cl # 44
coordinates: [ 0.7717174900000000, 0.5434349900000000, 0.2577709400000000 ]
mass: 35.453000
- symbol: Cl # 45
coordinates: [ 0.7717174900000000, 0.2282825100000000, 0.2577709400000000 ]
mass: 35.453000
- symbol: Cl # 46
coordinates: [ 0.5434349900000000, 0.7717174900000000, 0.7422290600000000 ]
mass: 35.453000
- symbol: Cl # 47
coordinates: [ 0.2282825100000000, 0.7717174900000000, 0.7422290600000000 ]
mass: 35.453000
- symbol: Cl # 48
coordinates: [ 0.4565650100000000, 0.2282825100000000, 0.2577709400000000 ]
mass: 35.453000
- symbol: Cl # 49
coordinates: [ 0.2106850800000000, 0.1053425300000000, 0.4241827600000000 ]
mass: 35.453000
- symbol: Cl # 50
coordinates: [ 0.1053425300000000, 0.8946574700000000, 0.5758172400000000 ]
mass: 35.453000
- symbol: Cl # 51
coordinates: [ 0.7893149200000000, 0.8946574700000000, 0.5758172400000000 ]
mass: 35.453000
- symbol: Cl # 52
coordinates: [ 0.8946574700000000, 0.1053425300000000, 0.4241827600000000 ]
mass: 35.453000
- symbol: Cl # 53
coordinates: [ 0.1053425300000000, 0.2106850800000000, 0.5758172400000000 ]
mass: 35.453000
- symbol: Cl # 54
coordinates: [ 0.8946574700000000, 0.7893149200000000, 0.4241827600000000 ]
mass: 35.453000
- symbol: Cl # 55
coordinates: [ 0.1931410200000000, 0.0965705200000000, 0.7485865600000000 ]
mass: 35.453000
- symbol: Cl # 56
coordinates: [ 0.0965705200000000, 0.9034294800000000, 0.2514134400000000 ]
mass: 35.453000
- symbol: Cl # 57
coordinates: [ 0.8068589800000000, 0.9034294800000000, 0.2514134400000000 ]
mass: 35.453000
- symbol: Cl # 58
coordinates: [ 0.9034294800000000, 0.0965705200000000, 0.7485865600000000 ]
mass: 35.453000
- symbol: Cl # 59
coordinates: [ 0.9034294800000000, 0.8068589800000000, 0.7485865600000000 ]
mass: 35.453000
- symbol: Cl # 60
coordinates: [ 0.0965705200000000, 0.1931410200000000, 0.2514134400000000 ]
mass: 35.453000
- symbol: Sb # 61
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 121.760000
- symbol: Sb # 62
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 121.760000
- symbol: Sb # 63
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 121.760000
- symbol: Sb # 64
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 121.760000
- symbol: Sb # 65
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 66
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 121.760000
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
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.