mp-22930-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.3912703600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -6.1956351800000000, 10.7311549100000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.5470654199999991 ] # c
points:
- symbol: Cl # 1
coordinates: [ 0.1464050800000000, 0.6387551000000000, 0.0683431600000000 ]
mass: 35.453000
- symbol: Cl # 2
coordinates: [ 0.3612449000000000, 0.5076499900000000, 0.0683431600000000 ]
mass: 35.453000
- symbol: Cl # 3
coordinates: [ 0.4923500100000000, 0.8535949200000000, 0.0683431600000000 ]
mass: 35.453000
- symbol: Cl # 4
coordinates: [ 0.1869282500000000, 0.1590166800000000, 0.0983235000000000 ]
mass: 35.453000
- symbol: Cl # 5
coordinates: [ 0.8409833200000000, 0.0279115700000000, 0.0983235000000000 ]
mass: 35.453000
- symbol: Cl # 6
coordinates: [ 0.9720884300000000, 0.8130717500000000, 0.0983235000000000 ]
mass: 35.453000
- symbol: Cl # 7
coordinates: [ 0.5202615800000000, 0.6945782400000000, 0.2649901700000000 ]
mass: 35.453000
- symbol: Cl # 8
coordinates: [ 0.3054217600000000, 0.8256833500000000, 0.2649901700000000 ]
mass: 35.453000
- symbol: Cl # 9
coordinates: [ 0.1743166500000000, 0.4797384200000000, 0.2649901700000000 ]
mass: 35.453000
- symbol: Cl # 10
coordinates: [ 0.4797384200000000, 0.1743166500000000, 0.2350098300000000 ]
mass: 35.453000
- symbol: Cl # 11
coordinates: [ 0.6945782400000000, 0.5202615800000000, 0.2350098300000000 ]
mass: 35.453000
- symbol: Cl # 12
coordinates: [ 0.8256833500000000, 0.3054217600000000, 0.2350098300000000 ]
mass: 35.453000
- symbol: Cl # 13
coordinates: [ 0.8130717500000000, 0.9720884300000000, 0.4016765000000000 ]
mass: 35.453000
- symbol: Cl # 14
coordinates: [ 0.0279115700000000, 0.8409833200000000, 0.4016765000000000 ]
mass: 35.453000
- symbol: Cl # 15
coordinates: [ 0.1590166800000000, 0.1869282500000000, 0.4016765000000000 ]
mass: 35.453000
- symbol: Cl # 16
coordinates: [ 0.8535949200000000, 0.4923500100000000, 0.4316568400000000 ]
mass: 35.453000
- symbol: Cl # 17
coordinates: [ 0.5076499900000000, 0.3612449000000000, 0.4316568400000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.6387551000000000, 0.1464050800000000, 0.4316568400000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.1869282500000000, 0.0279115700000000, 0.5983235000000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.9720884300000000, 0.1590166800000000, 0.5983235000000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.8409833200000000, 0.8130717500000000, 0.5983235000000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.1464050800000000, 0.5076499900000000, 0.5683431600000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.3612449000000000, 0.8535949200000000, 0.5683431600000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.4923500100000000, 0.6387551000000000, 0.5683431600000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.4797384200000000, 0.3054217600000000, 0.7350098300000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.6945782400000000, 0.1743166500000000, 0.7350098300000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.8256833500000000, 0.5202615800000000, 0.7350098300000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.5202615800000000, 0.8256833500000000, 0.7649901700000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.1743166500000000, 0.6945782400000000, 0.7649901700000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.3054217600000000, 0.4797384200000000, 0.7649901700000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.8535949200000000, 0.3612449000000000, 0.9316568400000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.6387551000000000, 0.4923500100000000, 0.9316568400000000 ]
mass: 35.453000
- symbol: Cl # 33
coordinates: [ 0.5076499900000000, 0.1464050800000000, 0.9316568400000000 ]
mass: 35.453000
- symbol: Cl # 34
coordinates: [ 0.8130717500000000, 0.8409833200000000, 0.9016765000000000 ]
mass: 35.453000
- symbol: Cl # 35
coordinates: [ 0.0279115700000000, 0.1869282500000000, 0.9016765000000000 ]
mass: 35.453000
- symbol: Cl # 36
coordinates: [ 0.1590166800000000, 0.9720884300000000, 0.9016765000000000 ]
mass: 35.453000
- symbol: Rb # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.3747915900000000, 0.3747915900000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.6252084100000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.0000000000000000, 0.6252084100000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.2918750700000000, 0.9585417400000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.0414582600000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.6666666700000000, 0.7081249300000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.0414582600000000, 0.7081249300000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.2918750700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.6666666700000000, 0.9585417400000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.9585417400000000, 0.2918750700000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.7081249300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.3333333300000000, 0.0414582600000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.7081249300000000, 0.0414582600000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.9585417400000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.3333333300000000, 0.2918750700000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.6252084100000000, 0.6252084100000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.3747915900000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.0000000000000000, 0.3747915900000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Cd # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 62
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 112.411000
- symbol: Cd # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 112.411000
- symbol: Cd # 64
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 112.411000
- symbol: Cd # 66
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 112.411000
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
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.