mp-13815-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.8037938400000009, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.8037938400000009, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.8037938400000009 ] # c
points:
- symbol: F # 1
coordinates: [ 0.5000000000000000, 0.2420693100000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.2579306900000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7420693100000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2420693100000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.5000000000000000, 0.7579306900000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7579306900000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.5000000000000000, 0.7420693100000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.2579306900000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.7420693100000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7420693100000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.5000000000000000, 0.2579306900000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2579306900000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.0000000000000000, 0.2420693100000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.7579306900000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.2420693100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7420693100000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.0000000000000000, 0.7579306900000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2579306900000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.0000000000000000, 0.7420693100000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.7579306900000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2420693100000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2420693100000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.0000000000000000, 0.2579306900000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7579306900000000 ]
mass: 18.998403
- symbol: Na # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Rb # 29
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 30
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 31
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 32
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 33
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Er # 37
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 167.259000
- symbol: Er # 38
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 167.259000
- symbol: Er # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 167.259000
- symbol: Er # 40
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
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
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.