mp-5476-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1014434000000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.4338130600000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.6330098300000007 ] # c
points:
- symbol: F # 1
coordinates: [ 0.2120219600000000, 0.5977488600000000, 0.4604929900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.7120219600000000, 0.9022511400000000, 0.5395070100000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7879780400000000, 0.9022511400000000, 0.9604929900000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.2879780400000000, 0.5977488600000000, 0.0395070100000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.2879780400000000, 0.9022511400000000, 0.5395070100000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.7879780400000000, 0.5977488600000000, 0.4604929900000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.7120219600000000, 0.5977488600000000, 0.0395070100000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.2120219600000000, 0.9022511400000000, 0.9604929900000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.0000000000000000, 0.5255730400000000, 0.6436631700000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.5000000000000000, 0.9744269600000000, 0.3563368300000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.0000000000000000, 0.9744269600000000, 0.1436631700000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.5000000000000000, 0.5255730400000000, 0.8563368300000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.5000000000000000, 0.7479937800000001, 0.6475301200000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.0000000000000000, 0.7520062199999999, 0.3524698800000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.2500000000000000, 0.8877872400000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.7500000000000000, 0.6122127600000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.2500000000000000, 0.6122127600000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.7500000000000000, 0.8877872400000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.0000000000000000, 0.7479937800000001, 0.8524698800000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.5000000000000000, 0.7520062199999999, 0.1475301200000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.7120219600000000, 0.0977488600000000, 0.4604929900000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.2120219600000000, 0.4022511400000000, 0.5395070100000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.2879780400000000, 0.4022511400000000, 0.9604929900000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.7879780400000000, 0.0977488600000000, 0.0395070100000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.7879780400000000, 0.4022511400000000, 0.5395070100000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.2879780400000000, 0.0977488600000000, 0.4604929900000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.2120219600000000, 0.0977488600000000, 0.0395070100000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.7120219600000000, 0.4022511400000000, 0.9604929900000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.5000000000000000, 0.0255730400000000, 0.6436631700000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.0000000000000000, 0.4744269600000000, 0.3563368300000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.5000000000000000, 0.4744269600000000, 0.1436631700000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.0000000000000000, 0.0255730400000000, 0.8563368300000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.0000000000000000, 0.2479937800000000, 0.6475301200000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.5000000000000000, 0.2520062200000000, 0.3524698800000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.7500000000000000, 0.3877872400000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.2500000000000000, 0.1122127600000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.7500000000000000, 0.1122127600000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.2500000000000000, 0.3877872400000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.5000000000000000, 0.2479937800000000, 0.8524698800000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.0000000000000000, 0.2520062200000000, 0.1475301200000000 ]
mass: 18.998403
- symbol: Mg # 41
coordinates: [ 0.5000000000000000, 0.8809195900000000, 0.6569367699999999 ]
mass: 24.305000
- symbol: Mg # 42
coordinates: [ 0.0000000000000000, 0.6190804100000000, 0.3430632300000000 ]
mass: 24.305000
- symbol: Mg # 43
coordinates: [ 0.5000000000000000, 0.6190804100000000, 0.1569367700000000 ]
mass: 24.305000
- symbol: Mg # 44
coordinates: [ 0.0000000000000000, 0.8809195900000000, 0.8430632300000001 ]
mass: 24.305000
- symbol: Mg # 45
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 46
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 47
coordinates: [ 0.0000000000000000, 0.3809195900000000, 0.6569367699999999 ]
mass: 24.305000
- symbol: Mg # 48
coordinates: [ 0.5000000000000000, 0.1190804100000000, 0.3430632300000000 ]
mass: 24.305000
- symbol: Mg # 49
coordinates: [ 0.0000000000000000, 0.1190804100000000, 0.1569367700000000 ]
mass: 24.305000
- symbol: Mg # 50
coordinates: [ 0.5000000000000000, 0.3809195900000000, 0.8430632300000001 ]
mass: 24.305000
- symbol: Mg # 51
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 52
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Cs # 53
coordinates: [ 0.0000000000000000, 0.7450684000000000, 0.6069148800000000 ]
mass: 132.905452
- symbol: Cs # 54
coordinates: [ 0.5000000000000000, 0.7549316000000000, 0.3930851200000000 ]
mass: 132.905452
- symbol: Cs # 55
coordinates: [ 0.0000000000000000, 0.7549316000000000, 0.1069148800000000 ]
mass: 132.905452
- symbol: Cs # 56
coordinates: [ 0.5000000000000000, 0.7450684000000000, 0.8930851200000000 ]
mass: 132.905452
- symbol: Cs # 57
coordinates: [ 0.5000000000000000, 0.5483906600000000, 0.6387869700000000 ]
mass: 132.905452
- symbol: Cs # 58
coordinates: [ 0.0000000000000000, 0.9516093400000000, 0.3612130300000000 ]
mass: 132.905452
- symbol: Cs # 59
coordinates: [ 0.5000000000000000, 0.9516093400000000, 0.1387869700000000 ]
mass: 132.905452
- symbol: Cs # 60
coordinates: [ 0.0000000000000000, 0.5483906600000000, 0.8612130300000000 ]
mass: 132.905452
- symbol: Cs # 61
coordinates: [ 0.5000000000000000, 0.2450684000000000, 0.6069148800000000 ]
mass: 132.905452
- symbol: Cs # 62
coordinates: [ 0.0000000000000000, 0.2549316000000000, 0.3930851200000000 ]
mass: 132.905452
- symbol: Cs # 63
coordinates: [ 0.5000000000000000, 0.2549316000000000, 0.1069148800000000 ]
mass: 132.905452
- symbol: Cs # 64
coordinates: [ 0.0000000000000000, 0.2450684000000000, 0.8930851200000000 ]
mass: 132.905452
- symbol: Cs # 65
coordinates: [ 0.0000000000000000, 0.0483906600000000, 0.6387869700000000 ]
mass: 132.905452
- symbol: Cs # 66
coordinates: [ 0.5000000000000000, 0.4516093400000000, 0.3612130300000000 ]
mass: 132.905452
- symbol: Cs # 67
coordinates: [ 0.0000000000000000, 0.4516093400000000, 0.1387869700000000 ]
mass: 132.905452
- symbol: Cs # 68
coordinates: [ 0.5000000000000000, 0.0483906600000000, 0.8612130300000000 ]
mass: 132.905452
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
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.