mp-15013-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 15.8885906699999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -7.9442953400000000, 13.7599231500000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9346629100000001 ] # c
points:
- symbol: B # 1
coordinates: [ 0.5536242400000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.3333333300000000, 0.5536242400000000, 0.9166666700000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.1130424300000000, 0.1130424300000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.1130424300000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.3333333300000000, 0.7797090900000000, 0.4166666700000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.5536242400000000, 0.2202909100000000, 0.0833333300000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.2202909100000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0000000000000000, 0.8869575700000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.7797090900000000, 0.4463757600000000, 0.5833333300000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.7797090900000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.0000000000000000, 0.1130424300000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.2202909100000000, 0.5536242400000000, 0.4166666700000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.8869575700000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.6666666700000000, 0.2202909100000000, 0.5833333300000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.4463757600000000, 0.7797090900000000, 0.9166666700000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.4463757600000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.6666666700000000, 0.4463757600000000, 0.0833333300000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.8869575700000000, 0.8869575700000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: S # 19
coordinates: [ 0.1172093900000000, 0.1172093900000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.3333333300000000, 0.5494572800000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5494572800000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5494572800000000, 0.2161239400000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.3333333300000000, 0.7838760600000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.1172093900000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.4420438100000000, 0.1087104800000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.3333333300000000, 0.8912895199999999, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.2246228600000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.2246228600000000, 0.2246228600000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.3333333300000000, 0.4420438100000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.4420438100000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.7838760600000000, 0.4505427200000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.0000000000000000, 0.8827906100000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.2161239400000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.2161239400000000, 0.5494572800000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.0000000000000000, 0.1172093900000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.7838760600000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.1087104800000000, 0.4420438100000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.0000000000000000, 0.2246228600000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.8912895199999999, 0.3333333300000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.8912895199999999, 0.5579561900000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.0000000000000000, 0.7753771400000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.1087104800000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.4505427200000000, 0.7838760600000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.6666666700000000, 0.2161239400000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.8827906100000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.8827906100000000, 0.8827906100000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.6666666700000000, 0.4505427200000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.4505427200000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 49
coordinates: [ 0.7753771400000000, 0.7753771400000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.6666666700000000, 0.5579561900000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.5579561900000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.5579561900000000, 0.8912895199999999, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.6666666700000000, 0.1087104800000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.7753771400000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: Rb # 55
coordinates: [ 0.2181480800000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.3333333300000000, 0.2181480800000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.4485185900000000, 0.4485185900000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.4485185900000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.3333333300000000, 0.1151852600000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.2181480800000000, 0.8848147400000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 61
coordinates: [ 0.8848147400000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 62
coordinates: [ 0.0000000000000000, 0.5514814099999999, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 63
coordinates: [ 0.1151852600000000, 0.7818519200000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 64
coordinates: [ 0.1151852600000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 65
coordinates: [ 0.0000000000000000, 0.4485185900000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 66
coordinates: [ 0.8848147400000000, 0.2181480800000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 67
coordinates: [ 0.5514814099999999, 0.0000000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 68
coordinates: [ 0.6666666700000000, 0.8848147400000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 69
coordinates: [ 0.7818519200000000, 0.1151852600000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 70
coordinates: [ 0.7818519200000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 71
coordinates: [ 0.6666666700000000, 0.7818519200000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 72
coordinates: [ 0.5514814099999999, 0.5514814099999999, 0.7500000000000000 ]
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.