mp-23347-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.9660702699999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -6.9830351300000002, 12.0949716400000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.3989779599999999 ] # c
points:
- symbol: Rb # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 3
coordinates: [ 0.3804828500000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 4
coordinates: [ 0.0000000000000000, 0.3804828500000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 5
coordinates: [ 0.6195171500000000, 0.6195171500000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 6
coordinates: [ 0.2861838100000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 7
coordinates: [ 0.6666666700000000, 0.9528504800000001, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 8
coordinates: [ 0.0471495200000000, 0.7138161900000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 9
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 10
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 11
coordinates: [ 0.0471495200000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 12
coordinates: [ 0.6666666700000000, 0.7138161900000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 13
coordinates: [ 0.2861838100000000, 0.9528504800000001, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 14
coordinates: [ 0.9528504800000001, 0.6666666700000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 15
coordinates: [ 0.3333333300000000, 0.2861838100000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 16
coordinates: [ 0.7138161900000000, 0.0471495200000000, 0.4166666700000000 ]
mass: 85.467800
- symbol: Rb # 17
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 85.467800
- symbol: Rb # 18
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 85.467800
- symbol: Rb # 19
coordinates: [ 0.7138161900000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 20
coordinates: [ 0.3333333300000000, 0.0471495200000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 21
coordinates: [ 0.9528504800000001, 0.2861838100000000, 0.9166666700000000 ]
mass: 85.467800
- symbol: Rb # 22
coordinates: [ 0.6195171500000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 23
coordinates: [ 0.0000000000000000, 0.6195171500000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 24
coordinates: [ 0.3804828500000000, 0.3804828500000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: I # 25
coordinates: [ 0.4950691700000000, 0.6341073100000000, 0.0643201400000000 ]
mass: 126.904470
- symbol: I # 26
coordinates: [ 0.4723714800000000, 0.3007739800000000, 0.2309868100000000 ]
mass: 126.904470
- symbol: I # 27
coordinates: [ 0.8284025000000000, 0.5276285200000000, 0.2309868100000000 ]
mass: 126.904470
- symbol: I # 28
coordinates: [ 0.1715975000000000, 0.6992260200000000, 0.2690131900000000 ]
mass: 126.904470
- symbol: I # 29
coordinates: [ 0.6992260200000000, 0.1715975000000000, 0.2309868100000000 ]
mass: 126.904470
- symbol: I # 30
coordinates: [ 0.3007739800000000, 0.4723714800000000, 0.2690131900000000 ]
mass: 126.904470
- symbol: I # 31
coordinates: [ 0.5276285200000000, 0.8284025000000000, 0.2690131900000000 ]
mass: 126.904470
- symbol: I # 32
coordinates: [ 0.3658926900000000, 0.8609618500000000, 0.0643201400000000 ]
mass: 126.904470
- symbol: I # 33
coordinates: [ 0.8382641700000000, 0.8057048100000000, 0.1023465200000000 ]
mass: 126.904470
- symbol: I # 34
coordinates: [ 0.1942951900000000, 0.0325593500000000, 0.1023465200000000 ]
mass: 126.904470
- symbol: I # 35
coordinates: [ 0.9674406500000000, 0.1617358300000000, 0.1023465200000000 ]
mass: 126.904470
- symbol: I # 36
coordinates: [ 0.1390381500000000, 0.5049308300000001, 0.0643201400000000 ]
mass: 126.904470
- symbol: I # 37
coordinates: [ 0.1617358300000000, 0.9674406500000000, 0.3976534800000000 ]
mass: 126.904470
- symbol: I # 38
coordinates: [ 0.1390381500000000, 0.6341073100000000, 0.5643201400000000 ]
mass: 126.904470
- symbol: I # 39
coordinates: [ 0.4950691700000000, 0.8609618500000000, 0.5643201400000000 ]
mass: 126.904470
- symbol: I # 40
coordinates: [ 0.8382641700000000, 0.0325593500000000, 0.6023465200000000 ]
mass: 126.904470
- symbol: I # 41
coordinates: [ 0.3658926900000000, 0.5049308300000001, 0.5643201400000000 ]
mass: 126.904470
- symbol: I # 42
coordinates: [ 0.9674406500000000, 0.8057048100000000, 0.6023465200000000 ]
mass: 126.904470
- symbol: I # 43
coordinates: [ 0.1942951900000000, 0.1617358300000000, 0.6023465200000000 ]
mass: 126.904470
- symbol: I # 44
coordinates: [ 0.0325593500000000, 0.1942951900000000, 0.3976534800000000 ]
mass: 126.904470
- symbol: I # 45
coordinates: [ 0.5049308300000001, 0.1390381500000000, 0.4356798600000000 ]
mass: 126.904470
- symbol: I # 46
coordinates: [ 0.8609618500000000, 0.3658926900000000, 0.4356798600000000 ]
mass: 126.904470
- symbol: I # 47
coordinates: [ 0.6341073100000000, 0.4950691700000000, 0.4356798600000000 ]
mass: 126.904470
- symbol: I # 48
coordinates: [ 0.8057048100000000, 0.8382641700000000, 0.3976534800000000 ]
mass: 126.904470
- symbol: I # 49
coordinates: [ 0.8284025000000000, 0.3007739800000000, 0.7309868100000000 ]
mass: 126.904470
- symbol: I # 50
coordinates: [ 0.8057048100000000, 0.9674406500000000, 0.8976534800000000 ]
mass: 126.904470
- symbol: I # 51
coordinates: [ 0.1617358300000000, 0.1942951900000000, 0.8976534800000000 ]
mass: 126.904470
- symbol: I # 52
coordinates: [ 0.5049308300000001, 0.3658926900000000, 0.9356798600000000 ]
mass: 126.904470
- symbol: I # 53
coordinates: [ 0.0325593500000000, 0.8382641700000000, 0.8976534800000000 ]
mass: 126.904470
- symbol: I # 54
coordinates: [ 0.6341073100000000, 0.1390381500000000, 0.9356798600000000 ]
mass: 126.904470
- symbol: I # 55
coordinates: [ 0.8609618500000000, 0.4950691700000000, 0.9356798600000000 ]
mass: 126.904470
- symbol: I # 56
coordinates: [ 0.6992260200000000, 0.5276285200000000, 0.7309868100000000 ]
mass: 126.904470
- symbol: I # 57
coordinates: [ 0.1715975000000000, 0.4723714800000000, 0.7690131900000000 ]
mass: 126.904470
- symbol: I # 58
coordinates: [ 0.5276285200000000, 0.6992260200000000, 0.7690131900000000 ]
mass: 126.904470
- symbol: I # 59
coordinates: [ 0.3007739800000000, 0.8284025000000000, 0.7690131900000000 ]
mass: 126.904470
- symbol: I # 60
coordinates: [ 0.4723714800000000, 0.1715975000000000, 0.7309868100000000 ]
mass: 126.904470
- symbol: Yb # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 173.040000
- symbol: Yb # 62
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 173.040000
- symbol: Yb # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 173.040000
- symbol: Yb # 64
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 173.040000
- symbol: Yb # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 173.040000
- symbol: Yb # 66
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 173.040000
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.