mp-2079-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9453728699999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.6088678099999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.5948448600000003 ] # c
points:
- symbol: P # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1487647200000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3512352800000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.7915359199999999, 0.0000000000000000, 0.0739240200000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.2915359200000000, 0.0000000000000000, 0.4260759800000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.7084640800000001, 0.0000000000000000, 0.4260759800000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.2084640800000000, 0.0000000000000000, 0.0739240200000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6487647200000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8512352800000000 ]
mass: 30.973762
- symbol: P # 9
coordinates: [ 0.7915359199999999, 0.5000000000000000, 0.5739240200000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.2915359200000000, 0.5000000000000000, 0.9260759800000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.7084640800000001, 0.5000000000000000, 0.9260759800000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.2084640800000000, 0.5000000000000000, 0.5739240200000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6487647200000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8512352800000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.2915359200000000, 0.0000000000000000, 0.5739240200000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.7915359199999999, 0.0000000000000000, 0.9260759800000000 ]
mass: 30.973762
- symbol: P # 17
coordinates: [ 0.2084640800000000, 0.0000000000000000, 0.9260759800000000 ]
mass: 30.973762
- symbol: P # 18
coordinates: [ 0.7084640800000001, 0.0000000000000000, 0.5739240200000000 ]
mass: 30.973762
- symbol: P # 19
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1487647200000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3512352800000000 ]
mass: 30.973762
- symbol: P # 21
coordinates: [ 0.2915359200000000, 0.5000000000000000, 0.0739240200000000 ]
mass: 30.973762
- symbol: P # 22
coordinates: [ 0.7915359199999999, 0.5000000000000000, 0.4260759800000000 ]
mass: 30.973762
- symbol: P # 23
coordinates: [ 0.2084640800000000, 0.5000000000000000, 0.4260759800000000 ]
mass: 30.973762
- symbol: P # 24
coordinates: [ 0.7084640800000001, 0.5000000000000000, 0.0739240200000000 ]
mass: 30.973762
- symbol: Rb # 25
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 26
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 27
coordinates: [ 0.5000000000000000, 0.2225154800000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 28
coordinates: [ 0.5000000000000000, 0.7774845200000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 29
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 30
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 31
coordinates: [ 0.5000000000000000, 0.7225154800000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 32
coordinates: [ 0.5000000000000000, 0.2774845200000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 33
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.0000000000000000, 0.2225154800000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.0000000000000000, 0.7774845200000000, 0.5000000000000000 ]
mass: 85.467800
- symbol: Rb # 37
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.0000000000000000, 0.7225154800000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.0000000000000000, 0.2774845200000000, 0.0000000000000000 ]
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
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.