mp-5725-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.2425633499999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -0.0000000000000000, 8.2425633499999993, -0.0000000000000000 ] # b
- [ 0.0000000000000000, -0.0000000000000000, 12.0303962700000007 ] # c
points:
- symbol: S # 1
coordinates: [ 0.5000000000000000, 0.2388118500000000, 0.8373019400000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.5000000000000000, 0.7611881500000000, 0.8373019400000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.2611881500000000, 0.0000000000000000, 0.6626980600000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.7611881500000000, -0.0000000000000000, 0.0873019400000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.7388118500000000, 0.5000000000000000, 0.5873019400000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.2388118500000000, 0.5000000000000000, 0.1626980600000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.5000000000000000, 0.7388118500000000, 0.4126980600000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.5000000000000000, 0.2611881500000000, 0.4126980600000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.0000000000000000, 0.7388118500000000, 0.3373019400000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0000000000000000, 0.2611881500000000, 0.3373019400000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.7611881500000000, 0.5000000000000000, 0.1626980600000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.2611881500000000, 0.5000000000000000, 0.5873019400000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.2388118500000000, -0.0000000000000000, 0.0873019400000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.7388118500000000, 0.0000000000000000, 0.6626980600000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.0000000000000000, 0.2388118500000000, 0.9126980600000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.0000000000000000, 0.7611881500000000, 0.9126980600000000 ]
mass: 32.065000
- symbol: Cu # 17
coordinates: [ 0.0000000000000000, -0.0000000000000000, 0.6502586299999999 ]
mass: 63.546000
- symbol: Cu # 18
coordinates: [ 0.5000000000000000, -0.0000000000000000, 0.4002586300000000 ]
mass: 63.546000
- symbol: Cu # 19
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5997413700000001 ]
mass: 63.546000
- symbol: Cu # 20
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8497413700000001 ]
mass: 63.546000
- symbol: Cu # 21
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1502586300000000 ]
mass: 63.546000
- symbol: Cu # 22
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.9002586299999999 ]
mass: 63.546000
- symbol: Cu # 23
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0997413700000000 ]
mass: 63.546000
- symbol: Cu # 24
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3497413700000000 ]
mass: 63.546000
- symbol: Ag # 25
coordinates: [ 0.1845130400000000, 0.6845130400000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 26
coordinates: [ 0.1845130400000000, 0.8154869600000000, 0.5000000000000000 ]
mass: 107.868200
- symbol: Ag # 27
coordinates: [ 0.3154869600000000, 0.6845130400000000, 0.0000000000000000 ]
mass: 107.868200
- symbol: Ag # 28
coordinates: [ 0.8154869600000000, 0.3154869600000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 29
coordinates: [ 0.8154869600000000, 0.8154869600000000, 0.5000000000000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.8154869600000000, 0.6845130400000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.6845130400000000, 0.8154869600000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.1845130400000000, 0.1845130400000000, 0.5000000000000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.3750000000000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.6250000000000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.6250000000000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.3750000000000000 ]
mass: 107.868200
- symbol: Ag # 37
coordinates: [ 0.6845130400000000, 0.1845130400000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 38
coordinates: [ 0.6845130400000000, 0.3154869600000000, 0.0000000000000000 ]
mass: 107.868200
- symbol: Ag # 39
coordinates: [ 0.8154869600000000, 0.1845130400000000, 0.5000000000000000 ]
mass: 107.868200
- symbol: Ag # 40
coordinates: [ 0.3154869600000000, 0.8154869600000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 41
coordinates: [ 0.3154869600000000, 0.3154869600000000, 0.0000000000000000 ]
mass: 107.868200
- symbol: Ag # 42
coordinates: [ 0.3154869600000000, 0.1845130400000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 43
coordinates: [ 0.1845130400000000, 0.3154869600000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 44
coordinates: [ 0.6845130400000000, 0.6845130400000000, 0.0000000000000000 ]
mass: 107.868200
- symbol: Ag # 45
coordinates: [ 0.2500000000000000, -0.0000000000000000, 0.8750000000000000 ]
mass: 107.868200
- symbol: Ag # 46
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.1250000000000000 ]
mass: 107.868200
- symbol: Ag # 47
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.1250000000000000 ]
mass: 107.868200
- symbol: Ag # 48
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.8750000000000000 ]
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
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.
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