mp-13740-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.7343604399999997, 0.0000000500000000, 0.0000000000000000 ] # a
- [ -6.8671802599999996, 11.8943050199999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9268260200000000 ] # c
points:
- symbol: S # 1
coordinates: [ 0.5491624400000000, 0.1717437600000000, 0.5187511900000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.8282562400000000, 0.3774186800000000, 0.5187511900000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.6225813200000000, 0.4508375600000000, 0.5187511900000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.7841708900000000, 0.4949229100000000, 0.1479154800000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.5050770900000000, 0.2892479800000000, 0.1479154800000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.7107520200000000, 0.2158291100000000, 0.1479154800000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.4197700000000000, 0.4417826000000000, 0.8306014500000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.5582174000000000, 0.9779873900000000, 0.8306014500000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.3113207300000000, 0.0864366700000000, 0.8360652200000001 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.9135633300000000, 0.2248840700000000, 0.8360652200000001 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.7751159300000000, 0.6886792700000000, 0.8360652200000001 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.0220126100000000, 0.5802300000000000, 0.8306014500000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.2158291100000000, 0.5050770900000000, 0.8520845200000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.4949229100000000, 0.7107520200000000, 0.8520845200000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.2892479800000000, 0.7841708900000000, 0.8520845200000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.4508375600000000, 0.8282562400000000, 0.4812488100000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.1717437600000000, 0.6225813200000000, 0.4812488100000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.3774186800000000, 0.5491624400000000, 0.4812488100000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.0864366700000000, 0.7751159300000000, 0.1639347800000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.2248840700000000, 0.3113207300000000, 0.1639347800000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.9779873900000000, 0.4197700000000000, 0.1693985500000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5802300000000000, 0.5582174000000000, 0.1693985500000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.4417826000000000, 0.0220126100000000, 0.1693985500000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.6886792700000000, 0.9135633300000000, 0.1639347800000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.8824957700000000, 0.8384104200000000, 0.1854178500000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.1615895800000000, 0.0440853500000000, 0.1854178500000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.9559146500000000, 0.1175042300000000, 0.1854178500000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.1175042300000000, 0.1615895800000000, 0.8145821500000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.8384104200000000, 0.9559146500000000, 0.8145821500000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.0440853500000000, 0.8824957700000000, 0.8145821500000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.7531033300000000, 0.1084492600000000, 0.4972681100000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.8915507400000000, 0.6446540600000000, 0.4972681100000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.6446540600000000, 0.7531033300000000, 0.5027318900000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.2468966700000000, 0.8915507400000000, 0.5027318900000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.1084492600000000, 0.3553459400000000, 0.5027318900000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.3553459400000000, 0.2468966700000000, 0.4972681100000000 ]
mass: 32.065000
- symbol: As # 37
coordinates: [ 0.7134509500000000, 0.2152887000000000, 0.6479807500000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.8314956000000000, 0.3801176200000000, 0.0186859200000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.6198823800000000, 0.4513779700000000, 0.0186859200000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.7847113000000000, 0.4981622600000000, 0.6479807500000000 ]
mass: 74.921600
- symbol: As # 41
coordinates: [ 0.5018377400000000, 0.2865490500000000, 0.6479807500000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.5486220300000000, 0.1685044000000000, 0.0186859200000000 ]
mass: 74.921600
- symbol: As # 43
coordinates: [ 0.3801176200000000, 0.5486220300000000, 0.9813140800000000 ]
mass: 74.921600
- symbol: As # 44
coordinates: [ 0.4981622600000000, 0.7134509500000000, 0.3520192500000000 ]
mass: 74.921600
- symbol: As # 45
coordinates: [ 0.2865490500000000, 0.7847113000000000, 0.3520192500000000 ]
mass: 74.921600
- symbol: As # 46
coordinates: [ 0.4513779700000000, 0.8314956000000000, 0.9813140800000000 ]
mass: 74.921600
- symbol: As # 47
coordinates: [ 0.1685044000000000, 0.6198823800000000, 0.9813140800000000 ]
mass: 74.921600
- symbol: As # 48
coordinates: [ 0.2152887000000000, 0.5018377400000000, 0.3520192500000000 ]
mass: 74.921600
- symbol: As # 49
coordinates: [ 0.0467842800000000, 0.8819553600000000, 0.3146474200000000 ]
mass: 74.921600
- symbol: As # 50
coordinates: [ 0.1648289300000000, 0.0467842800000000, 0.6853525800000000 ]
mass: 74.921600
- symbol: As # 51
coordinates: [ 0.9532157200000000, 0.1180446400000000, 0.6853525800000000 ]
mass: 74.921600
- symbol: As # 52
coordinates: [ 0.1180446400000000, 0.1648289300000000, 0.3146474200000000 ]
mass: 74.921600
- symbol: As # 53
coordinates: [ 0.8351710700000000, 0.9532157200000000, 0.3146474200000000 ]
mass: 74.921600
- symbol: As # 54
coordinates: [ 0.8819553600000000, 0.8351710700000000, 0.6853525800000000 ]
mass: 74.921600
- symbol: Ag # 55
coordinates: [ 0.7495848000000001, 0.0810709000000000, 0.9914449800000000 ]
mass: 107.868200
- symbol: Ag # 56
coordinates: [ 0.9189291000000001, 0.6685138900000001, 0.9914449800000000 ]
mass: 107.868200
- symbol: Ag # 57
coordinates: [ 0.3314861100000000, 0.2504152000000000, 0.9914449800000000 ]
mass: 107.868200
- symbol: Ag # 58
coordinates: [ 0.5837485400000000, 0.5855957700000000, 0.6752216900000000 ]
mass: 107.868200
- symbol: Ag # 59
coordinates: [ 0.4144042300000000, 0.9981527800000000, 0.6752216900000000 ]
mass: 107.868200
- symbol: Ag # 60
coordinates: [ 0.0018472200000000, 0.4162514600000000, 0.6752216900000000 ]
mass: 107.868200
- symbol: Ag # 61
coordinates: [ 0.4162514600000000, 0.4144042300000000, 0.3247783100000000 ]
mass: 107.868200
- symbol: Ag # 62
coordinates: [ 0.5855957700000000, 0.0018472200000000, 0.3247783100000000 ]
mass: 107.868200
- symbol: Ag # 63
coordinates: [ 0.9981527800000000, 0.5837485400000000, 0.3247783100000000 ]
mass: 107.868200
- symbol: Ag # 64
coordinates: [ 0.2504152000000000, 0.9189291000000001, 0.0085550200000000 ]
mass: 107.868200
- symbol: Ag # 65
coordinates: [ 0.0810709000000000, 0.3314861100000000, 0.0085550200000000 ]
mass: 107.868200
- symbol: Ag # 66
coordinates: [ 0.6685138900000001, 0.7495848000000001, 0.0085550200000000 ]
mass: 107.868200
- symbol: Ag # 67
coordinates: [ 0.0829181300000000, 0.7477375700000000, 0.6581116500000000 ]
mass: 107.868200
- symbol: Ag # 68
coordinates: [ 0.2522624300000000, 0.3351805500000000, 0.6581116500000000 ]
mass: 107.868200
- symbol: Ag # 69
coordinates: [ 0.6648194500000000, 0.9170818700000000, 0.6581116500000000 ]
mass: 107.868200
- symbol: Ag # 70
coordinates: [ 0.9170818700000000, 0.2522624300000000, 0.3418883500000000 ]
mass: 107.868200
- symbol: Ag # 71
coordinates: [ 0.7477375700000000, 0.6648194500000000, 0.3418883500000000 ]
mass: 107.868200
- symbol: Ag # 72
coordinates: [ 0.3351805500000000, 0.0829181300000000, 0.3418883500000000 ]
mass: 107.868200
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
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.