mp-18109-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4342980599999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.1956521799999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.2905315899999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8466261200000000, 0.1006408800000000, 0.0140665600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6533738800000000, 0.8993591200000000, 0.0140665600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8466261200000000, 0.3993591200000000, 0.4859334400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6533738800000000, 0.6006408800000000, 0.4859334400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1533738800000000, 0.8993591200000000, 0.9859334400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3466261200000000, 0.1006408800000000, 0.9859334400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1533738800000000, 0.6006408800000000, 0.5140665600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3466261200000000, 0.3993591200000000, 0.5140665600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8423410300000000, 0.1438648300000000, 0.5630112900000001 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6576589700000000, 0.8561351699999999, 0.5630112900000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8423410300000000, 0.3561351700000000, 0.9369887099999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6576589700000000, 0.6438648300000001, 0.9369887099999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1576589700000000, 0.8561351699999999, 0.4369887100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3423410300000000, 0.1438648300000000, 0.4369887100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1576589700000000, 0.6438648300000001, 0.0630112900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3423410300000000, 0.3561351700000000, 0.0630112900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5660634900000000, 0.3886964800000000, 0.2825640200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9339365100000000, 0.6113035200000000, 0.2825640200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5660634900000000, 0.1113035200000000, 0.2174359800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9339365100000000, 0.8886964800000000, 0.2174359800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4339365100000000, 0.6113035200000000, 0.7174359800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0660634900000000, 0.3886964800000000, 0.7174359800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4339365100000000, 0.8886964800000000, 0.7825640200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0660634900000000, 0.1113035200000000, 0.7825640200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3983191500000000, 0.5243100500000000, 0.1858209500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1016808500000000, 0.4756899500000000, 0.1858209500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3983191500000000, 0.9756899500000000, 0.3141790500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1016808500000000, 0.0243100500000000, 0.3141790500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6016808500000000, 0.4756899500000000, 0.8141790500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8983191500000000, 0.5243100500000000, 0.8141790500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6016808500000000, 0.0243100500000000, 0.6858209500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8983191500000000, 0.9756899500000000, 0.6858209500000000 ]
mass: 15.999400
- symbol: S # 33
coordinates: [ 0.9138349700000000, 0.0834736600000000, 0.7644662600000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5861650300000000, 0.9165263400000000, 0.7644662600000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.9138349700000000, 0.4165263400000000, 0.7355337400000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.5861650300000000, 0.5834736600000000, 0.7355337400000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.0861650300000000, 0.9165263400000000, 0.2355337400000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.4138349700000000, 0.0834736600000000, 0.2355337400000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.0861650300000000, 0.5834736600000000, 0.2644662600000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.4138349700000000, 0.4165263400000000, 0.2644662600000000 ]
mass: 32.065000
- symbol: Rb # 41
coordinates: [ 0.0772952400000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.4227047600000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.9227047600000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.5772952400000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Dy # 45
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.1714995900000000 ]
mass: 162.500000
- symbol: Dy # 46
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.3285004100000000 ]
mass: 162.500000
- symbol: Dy # 47
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.8285004100000000 ]
mass: 162.500000
- symbol: Dy # 48
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.6714995900000000 ]
mass: 162.500000
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.