mp-17313-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.6962579299999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.8481289599999999, 4.9331040699999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 18.3737181099999987 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9964500700000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4964500700000000 ]
mass: 9.012182
- symbol: O # 3
coordinates: [ 0.8143067000000000, 0.1856933000000000, 0.8345096900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1856933000000000, 0.8143067000000000, 0.3345096900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6286134000000000, 0.8143067000000000, 0.3345096900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8143067000000000, 0.6286134000000000, 0.8345096900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1856933000000000, 0.3713866000000000, 0.3345096900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3713866000000000, 0.1856933000000000, 0.8345096900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3386571600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8386571600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8148637200000000, 0.1851362800000000, 0.4526734000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1851362800000000, 0.3702725600000000, 0.9526734000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6297274400000000, 0.8148637200000000, 0.9526734000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3702725600000000, 0.1851362800000000, 0.4526734000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8148637200000000, 0.6297274400000000, 0.4526734000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1851362800000000, 0.8148637200000000, 0.9526734000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4517727200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9517727200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1616094300000000, 0.3232188500000000, 0.5826541700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3232188500000000, 0.1616094300000000, 0.0826541700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8383905699999999, 0.1616094300000000, 0.0826541700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1616094300000000, 0.8383905699999999, 0.5826541700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6767811500000001, 0.8383905699999999, 0.5826541700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8383905699999999, 0.6767811500000001, 0.0826541700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1913487600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6913487600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4806245800000000, 0.9612491700000000, 0.1997965500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9612491700000000, 0.4806245800000000, 0.6997965500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5193754200000000, 0.4806245800000000, 0.6997965500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4806245800000000, 0.5193754200000000, 0.1997965500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0387508300000000, 0.5193754200000000, 0.1997965500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5193754200000000, 0.0387508300000000, 0.6997965500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0836551300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5836551300000000 ]
mass: 15.999400
- symbol: Mg # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000901700000000 ]
mass: 24.305000
- symbol: Mg # 36
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000901700000000 ]
mass: 24.305000
- symbol: Mg # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7993482900000000 ]
mass: 24.305000
- symbol: Mg # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2993482900000000 ]
mass: 24.305000
- symbol: Mg # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7335756400000000 ]
mass: 24.305000
- symbol: Mg # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2335756400000000 ]
mass: 24.305000
- symbol: Al # 41
coordinates: [ 0.5015624500000000, 0.0031249000000000, 0.3936194400000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.4984375500000000, 0.5015624500000000, 0.8936194400000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.8330164200000000, 0.1669835800000000, 0.6392182400000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.1669835800000000, 0.3339671600000000, 0.1392182400000000 ]
mass: 26.981539
- symbol: Al # 45
coordinates: [ 0.6660328400000000, 0.8330164200000000, 0.1392182400000000 ]
mass: 26.981539
- symbol: Al # 46
coordinates: [ 0.3339671600000000, 0.1669835800000000, 0.6392182400000000 ]
mass: 26.981539
- symbol: Al # 47
coordinates: [ 0.8330164200000000, 0.6660328400000000, 0.6392182400000000 ]
mass: 26.981539
- symbol: Al # 48
coordinates: [ 0.1669835800000000, 0.8330164200000000, 0.1392182400000000 ]
mass: 26.981539
- symbol: Al # 49
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5496376300000000 ]
mass: 26.981539
- symbol: Al # 50
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0496376300000000 ]
mass: 26.981539
- symbol: Al # 51
coordinates: [ 0.9968751000000000, 0.4984375500000000, 0.3936194400000000 ]
mass: 26.981539
- symbol: Al # 52
coordinates: [ 0.0031249000000000, 0.5015624500000000, 0.8936194400000000 ]
mass: 26.981539
- symbol: Al # 53
coordinates: [ 0.4984375500000000, 0.9968751000000000, 0.8936194400000000 ]
mass: 26.981539
- symbol: Al # 54
coordinates: [ 0.5015624500000000, 0.4984375500000000, 0.3936194400000000 ]
mass: 26.981539
- symbol: Al # 55
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7671499899999999 ]
mass: 26.981539
- symbol: Al # 56
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2671499900000000 ]
mass: 26.981539
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.