mp-8198-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8815606200000001, 0.0000000000000000, 0.0002864800000000 ] # a
- [ 0.0000000000000000, 7.2309340700000000, 0.0000000000000000 ] # b
- [ -4.0939808600000003, 0.0000000000000000, 13.5552317900000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5059570200000000, 0.1895420600000000, 0.3891620600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4940429800000000, 0.6895420600000000, 0.1108379400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4940429800000000, 0.8104579400000000, 0.6108379400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5059570200000000, 0.3104579400000000, 0.8891620600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9698769300000000, 0.4566145900000000, 0.3687623400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0301230700000000, 0.9566145900000000, 0.1312376600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0301230700000000, 0.5433854100000000, 0.6312376600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9698769300000000, 0.0433854100000000, 0.8687623400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3648642800000000, 0.3415551800000000, 0.6220342900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6351357200000000, 0.8415551800000000, 0.8779657100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6351357200000000, 0.6584448200000000, 0.3779657100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3648642800000000, 0.1584448200000000, 0.1220342900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8934865600000000, 0.0716674600000000, 0.6022167100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1065134400000000, 0.5716674600000000, 0.8977832900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1065134400000000, 0.9283325400000000, 0.3977832900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8934865600000000, 0.4283325400000000, 0.1022167100000000 ]
mass: 15.999400
- symbol: Cu # 17
coordinates: [ 0.5673101800000000, 0.4208227900000000, 0.3785745100000000 ]
mass: 63.546000
- symbol: Cu # 18
coordinates: [ 0.0384428500000000, 0.8051677300000000, 0.8802708299999999 ]
mass: 63.546000
- symbol: Cu # 19
coordinates: [ 0.9615571500000000, 0.1948322700000000, 0.1197291700000000 ]
mass: 63.546000
- symbol: Cu # 20
coordinates: [ 0.0384428500000000, 0.6948322700000000, 0.3802708300000000 ]
mass: 63.546000
- symbol: Cu # 21
coordinates: [ 0.7993749200000000, 0.9431678000000000, 0.8656617599999999 ]
mass: 63.546000
- symbol: Cu # 22
coordinates: [ 0.2006250800000000, 0.4431678000000000, 0.6343382400000001 ]
mass: 63.546000
- symbol: Cu # 23
coordinates: [ 0.2006250800000000, 0.0568322000000000, 0.1343382400000000 ]
mass: 63.546000
- symbol: Cu # 24
coordinates: [ 0.7993749200000000, 0.5568322000000000, 0.3656617600000000 ]
mass: 63.546000
- symbol: Cu # 25
coordinates: [ 0.5638333100000000, 0.8263695400000000, 0.7430852200000000 ]
mass: 63.546000
- symbol: Cu # 26
coordinates: [ 0.4361666900000000, 0.3263695400000000, 0.7569147800000000 ]
mass: 63.546000
- symbol: Cu # 27
coordinates: [ 0.4361666900000000, 0.1736304600000000, 0.2569147800000000 ]
mass: 63.546000
- symbol: Cu # 28
coordinates: [ 0.5638333100000000, 0.6736304600000000, 0.2430852200000000 ]
mass: 63.546000
- symbol: Cu # 29
coordinates: [ 0.9316603200000000, 0.0527346200000000, 0.7349271700000000 ]
mass: 63.546000
- symbol: Cu # 30
coordinates: [ 0.0683396800000000, 0.5527346200000000, 0.7650728300000000 ]
mass: 63.546000
- symbol: Cu # 31
coordinates: [ 0.0683396800000000, 0.9472653800000000, 0.2650728300000000 ]
mass: 63.546000
- symbol: Cu # 32
coordinates: [ 0.9316603200000000, 0.4472653800000000, 0.2349271700000000 ]
mass: 63.546000
- symbol: Cu # 33
coordinates: [ 0.4326898200000000, 0.5791772100000000, 0.6214254900000000 ]
mass: 63.546000
- symbol: Cu # 34
coordinates: [ 0.5673101800000000, 0.0791772100000000, 0.8785745100000000 ]
mass: 63.546000
- symbol: Cu # 35
coordinates: [ 0.9615571500000000, 0.3051677300000000, 0.6197291700000001 ]
mass: 63.546000
- symbol: Cu # 36
coordinates: [ 0.4326898200000000, 0.9208227900000000, 0.1214254900000000 ]
mass: 63.546000
- symbol: Rb # 37
coordinates: [ 0.6048073700000000, 0.1687691200000000, 0.5945239300000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.3951926300000000, 0.6687691200000000, 0.9054760700000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.3951926300000000, 0.8312308800000000, 0.4054760700000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.6048073700000000, 0.3312308800000000, 0.0945239300000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.7698149900000000, 0.7859349900000000, 0.0848590400000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.2301850100000000, 0.2859349900000000, 0.4151409600000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.2301850100000000, 0.2140650100000000, 0.9151409600000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.7698149900000000, 0.7140650100000000, 0.5848590400000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.8229093100000000, 0.0817689000000000, 0.3917839600000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.1770906900000000, 0.5817689000000000, 0.1082160400000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.1770906900000000, 0.9182311000000000, 0.6082160400000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.8229093100000000, 0.4182311000000000, 0.8917839600000000 ]
mass: 85.467800
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.