mp-5914-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.5625296400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.5625296400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.1721729599999993 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8743413600000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6243413600000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3756586400000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6256586400000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.7249262000000000, 0.7249262000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.7249262000000000, 0.7750738000000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.2750738000000000, 0.2249262000000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.2750738000000000, 0.2750738000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.2750738000000000, 0.7750738000000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.2750738000000000, 0.7249262000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.7249262000000000, 0.2750738000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.7249262000000000, 0.2249262000000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3743413600000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1243413600000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8756586400000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1256586400000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.2249262000000000, 0.2249262000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.2249262000000000, 0.2750738000000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.7750738000000000, 0.7249262000000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.7750738000000000, 0.7750738000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.7750738000000000, 0.2750738000000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.7750738000000000, 0.2249262000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.2249262000000000, 0.7750738000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.2249262000000000, 0.7249262000000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: B # 25
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6459589500000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3959589500000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6040410500000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8540410500000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1459589500000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8959589500000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1040410500000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3540410500000000 ]
mass: 10.811000
- symbol: N # 33
coordinates: [ 0.2951020700000000, 0.5000000000000000, 0.6511415699999999 ]
mass: 14.006700
- symbol: N # 34
coordinates: [ 0.0000000000000000, 0.7048979300000000, 0.4011415700000000 ]
mass: 14.006700
- symbol: N # 35
coordinates: [ 0.0000000000000000, 0.2951020700000000, 0.4011415700000000 ]
mass: 14.006700
- symbol: N # 36
coordinates: [ 0.7048979300000000, 0.0000000000000000, 0.5988584300000001 ]
mass: 14.006700
- symbol: N # 37
coordinates: [ 0.2951020700000000, 0.0000000000000000, 0.5988584300000001 ]
mass: 14.006700
- symbol: N # 38
coordinates: [ 0.0000000000000000, 0.7951020700000000, 0.8488584300000001 ]
mass: 14.006700
- symbol: N # 39
coordinates: [ 0.0000000000000000, 0.2048979300000000, 0.8488584300000001 ]
mass: 14.006700
- symbol: N # 40
coordinates: [ 0.7048979300000000, 0.5000000000000000, 0.6511415699999999 ]
mass: 14.006700
- symbol: N # 41
coordinates: [ 0.7951020700000000, 0.0000000000000000, 0.1511415700000000 ]
mass: 14.006700
- symbol: N # 42
coordinates: [ 0.5000000000000000, 0.2048979300000000, 0.9011415699999999 ]
mass: 14.006700
- symbol: N # 43
coordinates: [ 0.5000000000000000, 0.7951020700000000, 0.9011415699999999 ]
mass: 14.006700
- symbol: N # 44
coordinates: [ 0.2048979300000000, 0.5000000000000000, 0.0988584300000000 ]
mass: 14.006700
- symbol: N # 45
coordinates: [ 0.7951020700000000, 0.5000000000000000, 0.0988584300000000 ]
mass: 14.006700
- symbol: N # 46
coordinates: [ 0.5000000000000000, 0.2951020700000000, 0.3488584300000000 ]
mass: 14.006700
- symbol: N # 47
coordinates: [ 0.5000000000000000, 0.7048979300000000, 0.3488584300000000 ]
mass: 14.006700
- symbol: N # 48
coordinates: [ 0.2048979300000000, 0.0000000000000000, 0.1511415700000000 ]
mass: 14.006700
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
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.
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