mp-14289-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.7700995200000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 18.0161376900000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.1633386200000002 ] # c
points:
- symbol: P # 1
coordinates: [ 0.6721200300000000, 0.2533730800000000, 0.4938203200000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.8278799700000000, 0.2466269200000000, 0.4938203200000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.5778799700000000, 0.0033730800000000, 0.2438203200000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.9221200300000000, 0.4966269200000000, 0.2438203200000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.9032360400000000, 0.1715515000000000, 0.2713090600000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.5967639600000000, 0.3284485000000000, 0.2713090600000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.6532360400000000, 0.0784485000000000, 0.0213090600000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.8467639600000000, 0.4215515000000000, 0.0213090600000000 ]
mass: 30.973762
- symbol: P # 9
coordinates: [ 0.6721200300000000, 0.7533730800000000, 0.9938203200000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.8278799700000000, 0.7466269200000000, 0.9938203200000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.5778799700000000, 0.5033730800000000, 0.7438203200000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.9221200300000000, 0.9966269200000000, 0.7438203200000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.9032360400000000, 0.6715515000000000, 0.7713090600000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.5967639600000000, 0.8284485000000000, 0.7713090600000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.6532360400000000, 0.5784485000000000, 0.5213090600000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.8467639600000000, 0.9215515000000000, 0.5213090600000000 ]
mass: 30.973762
- symbol: P # 17
coordinates: [ 0.1721200300000000, 0.2533730800000000, 0.9938203200000000 ]
mass: 30.973762
- symbol: P # 18
coordinates: [ 0.3278799700000000, 0.2466269200000000, 0.9938203200000000 ]
mass: 30.973762
- symbol: P # 19
coordinates: [ 0.0778799700000000, 0.0033730800000000, 0.7438203200000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.4221200300000000, 0.4966269200000000, 0.7438203200000000 ]
mass: 30.973762
- symbol: P # 21
coordinates: [ 0.4032360400000000, 0.1715515000000000, 0.7713090600000000 ]
mass: 30.973762
- symbol: P # 22
coordinates: [ 0.0967639600000000, 0.3284485000000000, 0.7713090600000000 ]
mass: 30.973762
- symbol: P # 23
coordinates: [ 0.1532360400000000, 0.0784485000000000, 0.5213090600000000 ]
mass: 30.973762
- symbol: P # 24
coordinates: [ 0.3467639600000000, 0.4215515000000000, 0.5213090600000000 ]
mass: 30.973762
- symbol: P # 25
coordinates: [ 0.1721200300000000, 0.7533730800000000, 0.4938203200000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.3278799700000000, 0.7466269200000000, 0.4938203200000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.0778799700000000, 0.5033730800000000, 0.2438203200000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.4221200300000000, 0.9966269200000000, 0.2438203200000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.4032360400000000, 0.6715515000000000, 0.2713090600000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.0967639600000000, 0.8284485000000000, 0.2713090600000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.1532360400000000, 0.5784485000000000, 0.0213090600000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.3467639600000000, 0.9215515000000000, 0.0213090600000000 ]
mass: 30.973762
- symbol: Ba # 33
coordinates: [ 0.5057442100000000, 0.3303149000000000, 0.7577323000000000 ]
mass: 137.327000
- symbol: Ba # 34
coordinates: [ 0.9942557900000000, 0.1696851000000000, 0.7577323000000000 ]
mass: 137.327000
- symbol: Ba # 35
coordinates: [ 0.7442557900000000, 0.0803149000000000, 0.5077323000000000 ]
mass: 137.327000
- symbol: Ba # 36
coordinates: [ 0.7557442100000000, 0.4196851000000000, 0.5077323000000000 ]
mass: 137.327000
- symbol: Ba # 37
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0016366300000000 ]
mass: 137.327000
- symbol: Ba # 38
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2516366300000000 ]
mass: 137.327000
- symbol: Ba # 39
coordinates: [ 0.5057442100000000, 0.8303149000000000, 0.2577323000000000 ]
mass: 137.327000
- symbol: Ba # 40
coordinates: [ 0.9942557900000000, 0.6696851000000000, 0.2577323000000000 ]
mass: 137.327000
- symbol: Ba # 41
coordinates: [ 0.7442557900000000, 0.5803149000000000, 0.0077323000000000 ]
mass: 137.327000
- symbol: Ba # 42
coordinates: [ 0.7557442100000000, 0.9196851000000000, 0.0077323000000000 ]
mass: 137.327000
- symbol: Ba # 43
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.5016366300000000 ]
mass: 137.327000
- symbol: Ba # 44
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7516366300000000 ]
mass: 137.327000
- symbol: Ba # 45
coordinates: [ 0.0057442100000000, 0.3303149000000000, 0.2577323000000000 ]
mass: 137.327000
- symbol: Ba # 46
coordinates: [ 0.4942557900000000, 0.1696851000000000, 0.2577323000000000 ]
mass: 137.327000
- symbol: Ba # 47
coordinates: [ 0.2442557900000000, 0.0803149000000000, 0.0077323000000000 ]
mass: 137.327000
- symbol: Ba # 48
coordinates: [ 0.2557442100000000, 0.4196851000000000, 0.0077323000000000 ]
mass: 137.327000
- symbol: Ba # 49
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5016366300000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ -0.0000000000000000, 0.5000000000000000, 0.7516366300000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.0057442100000000, 0.8303149000000000, 0.7577323000000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.4942557900000000, 0.6696851000000000, 0.7577323000000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.2442557900000000, 0.5803149000000000, 0.5077323000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.2557442100000000, 0.9196851000000000, 0.5077323000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0016366300000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ -0.0000000000000000, 0.0000000000000000, 0.2516366300000000 ]
mass: 137.327000
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
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.