mp-4515-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.6011003000000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.3005501500000003, 9.1808221700000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.0873549400000009 ] # c
points:
- symbol: S # 1
coordinates: [ 0.4611236300000000, 0.8956622300000000, 0.7955226100000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.1043377700000000, 0.5654614200000000, 0.7955226100000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.7944569600000000, 0.2321280800000000, 0.9621892700000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.7678719200000000, 0.5623289000000000, 0.9621892700000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.4345385800000000, 0.5388763700000000, 0.7955226100000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.4376711000000000, 0.2055430400000000, 0.9621892700000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.1277903000000000, 0.2289955700000000, 0.1288559400000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.7710044300000000, 0.8987947500000000, 0.1288559400000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.4611236300000000, 0.5654614200000000, 0.2955226100000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.4345385800000000, 0.8956622300000000, 0.2955226100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.1012052500000000, 0.8722097000000000, 0.1288559400000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.1043377700000000, 0.5388763700000000, 0.2955226100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7944569600000000, 0.5623289000000000, 0.4621892700000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.4376711000000000, 0.2321280800000000, 0.4621892700000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.1277903000000000, 0.8987947500000000, 0.6288559400000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.1012052500000000, 0.2289955700000000, 0.6288559400000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.7678719200000000, 0.2055430400000000, 0.4621892700000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.7710044300000000, 0.8722097000000000, 0.6288559400000000 ]
mass: 32.065000
- symbol: Ag # 19
coordinates: [ 0.4212734100000000, 0.0529592900000000, 0.6357570800000000 ]
mass: 107.868200
- symbol: Ag # 20
coordinates: [ 0.6316858900000000, 0.5787265900000000, 0.6357570800000000 ]
mass: 107.868200
- symbol: Ag # 21
coordinates: [ 0.9650192200000000, 0.7196259500000000, 0.8024237400000001 ]
mass: 107.868200
- symbol: Ag # 22
coordinates: [ 0.2803740500000000, 0.2453932500000000, 0.8024237400000001 ]
mass: 107.868200
- symbol: Ag # 23
coordinates: [ 0.9470407100000000, 0.3683141100000000, 0.6357570800000000 ]
mass: 107.868200
- symbol: Ag # 24
coordinates: [ 0.7546067500000000, 0.0349807800000000, 0.8024237400000001 ]
mass: 107.868200
- symbol: Ag # 25
coordinates: [ 0.0879400800000000, 0.3862926200000000, 0.9690904100000000 ]
mass: 107.868200
- symbol: Ag # 26
coordinates: [ 0.2983525500000000, 0.9120599200000000, 0.9690904100000000 ]
mass: 107.868200
- symbol: Ag # 27
coordinates: [ 0.6316858900000000, 0.0529592900000000, 0.1357570800000000 ]
mass: 107.868200
- symbol: Ag # 28
coordinates: [ 0.9470407100000000, 0.5787265900000000, 0.1357570800000000 ]
mass: 107.868200
- symbol: Ag # 29
coordinates: [ 0.6137073800000000, 0.7016474500000000, 0.9690904100000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.4212734100000000, 0.3683141100000000, 0.1357570800000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.7546067500000000, 0.7196259500000000, 0.3024237400000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.9650192200000000, 0.2453932500000000, 0.3024237400000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.2983525500000000, 0.3862926200000000, 0.4690904100000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.6137073800000000, 0.9120599200000000, 0.4690904100000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.2803740500000000, 0.0349807800000000, 0.3024237400000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.0879400800000000, 0.7016474500000000, 0.4690904100000000 ]
mass: 107.868200
- symbol: Sb # 37
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8135942900000001 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3135942900000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1469276200000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6469276200000000 ]
mass: 121.760000
- symbol: Sb # 41
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4802609500000000 ]
mass: 121.760000
- symbol: Sb # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9802609500000000 ]
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
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.