mp-17344-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 3.8690998400000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.6584782899999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 16.1228688899999995 ] # c
points:
- symbol: S # 1
coordinates: [ 0.5000000000000000, 0.3327342100000000, 0.0702701700000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0000000000000000, 0.1672657900000000, 0.9297298300000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.0000000000000000, 0.1672657900000000, 0.5702701700000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.5000000000000000, 0.3327342100000000, 0.4297298300000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.5000000000000000, 0.2604050000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.0000000000000000, 0.2395950000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.0000000000000000, 0.4394145800000000, 0.6141721999999999 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.0000000000000000, 0.4394145800000000, 0.8858278000000001 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.5000000000000000, 0.0605854200000000, 0.3858278000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.5000000000000000, 0.0605854200000000, 0.1141722000000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.0000000000000000, 0.8327342100000000, 0.0702701700000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.5000000000000000, 0.6672657900000000, 0.9297298300000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.5000000000000000, 0.6672657900000000, 0.5702701700000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0000000000000000, 0.8327342100000000, 0.4297298300000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.0000000000000000, 0.7604050000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.5000000000000000, 0.7395950000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.5000000000000000, 0.9394145800000000, 0.6141721999999999 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.5000000000000000, 0.9394145800000000, 0.8858278000000001 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.0000000000000000, 0.5605854200000000, 0.3858278000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0000000000000000, 0.5605854200000000, 0.1141722000000000 ]
mass: 32.065000
- symbol: Cu # 21
coordinates: [ 0.0000000000000000, 0.4150873600000000, 0.4653272500000000 ]
mass: 63.546000
- symbol: Cu # 22
coordinates: [ 0.5000000000000000, 0.0849126400000000, 0.5346727500000000 ]
mass: 63.546000
- symbol: Cu # 23
coordinates: [ 0.5000000000000000, 0.0849126400000000, 0.9653272500000000 ]
mass: 63.546000
- symbol: Cu # 24
coordinates: [ 0.5000000000000000, 0.1535539600000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 25
coordinates: [ 0.0000000000000000, 0.3464460400000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 26
coordinates: [ 0.0000000000000000, 0.4150873600000000, 0.0346727500000000 ]
mass: 63.546000
- symbol: Cu # 27
coordinates: [ 0.5000000000000000, 0.9150873600000000, 0.4653272500000000 ]
mass: 63.546000
- symbol: Cu # 28
coordinates: [ 0.0000000000000000, 0.5849126400000000, 0.5346727500000000 ]
mass: 63.546000
- symbol: Cu # 29
coordinates: [ 0.0000000000000000, 0.5849126400000000, 0.9653272500000000 ]
mass: 63.546000
- symbol: Cu # 30
coordinates: [ 0.0000000000000000, 0.6535539600000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 31
coordinates: [ 0.5000000000000000, 0.8464460400000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 32
coordinates: [ 0.5000000000000000, 0.9150873600000000, 0.0346727500000000 ]
mass: 63.546000
- symbol: Rb # 33
coordinates: [ 0.5000000000000000, 0.4355673000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.0000000000000000, 0.0644327000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.0000000000000000, 0.9355673000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.5000000000000000, 0.5644327000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Er # 37
coordinates: [ 0.0000000000000000, 0.1926267500000000, 0.0928393500000000 ]
mass: 167.259000
- symbol: Er # 38
coordinates: [ 0.5000000000000000, 0.3073732500000000, 0.9071606500000000 ]
mass: 167.259000
- symbol: Er # 39
coordinates: [ 0.0000000000000000, 0.1926267500000000, 0.4071606500000000 ]
mass: 167.259000
- symbol: Er # 40
coordinates: [ 0.5000000000000000, 0.3073732500000000, 0.5928393500000000 ]
mass: 167.259000
- symbol: Er # 41
coordinates: [ 0.5000000000000000, 0.6926267500000000, 0.0928393500000000 ]
mass: 167.259000
- symbol: Er # 42
coordinates: [ 0.0000000000000000, 0.8073732500000000, 0.9071606500000000 ]
mass: 167.259000
- symbol: Er # 43
coordinates: [ 0.5000000000000000, 0.6926267500000000, 0.4071606500000000 ]
mass: 167.259000
- symbol: Er # 44
coordinates: [ 0.0000000000000000, 0.8073732500000000, 0.5928393500000000 ]
mass: 167.259000
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
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.