mp-6062-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.3059077400000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.6529538700000002, 8.0591524999999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2011976400000002 ] # c
points:
- symbol: B # 1
coordinates: [ 0.0000000000000000, 0.4433703400000000, 0.5000000000000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.5566296600000000, 0.5566296600000000, 0.5000000000000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.4433703400000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.6666666700000000, 0.7767036700000000, 0.8333333300000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.2232963300000000, 0.8899629900000000, 0.8333333300000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.1100370100000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.3333333300000000, 0.1100370100000000, 0.1666666700000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.8899629900000000, 0.2232963300000000, 0.1666666700000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.7767036700000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 10.811000
- symbol: O # 13
coordinates: [ 0.1501135200000000, 0.4504490000000000, 0.4791981400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4504490000000000, 0.1501135200000000, 0.5208018599999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6996645200000000, 0.5495510000000000, 0.5208018599999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8498864800000000, 0.3003354800000000, 0.5208018599999999 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8510246100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1489753900000000, 0.1489753900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.8510246100000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5919304700000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4080695300000000, 0.4080695300000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0000000000000000, 0.5919304700000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3003354800000000, 0.8498864800000000, 0.4791981400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5495510000000000, 0.6996645200000000, 0.4791981400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8167801900000000, 0.7837823400000000, 0.8125314700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1171156700000000, 0.4834468600000000, 0.8541352000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3663311900000000, 0.8828843300000000, 0.8541352000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5165531400000000, 0.6336688100000000, 0.8541352000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5176912800000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8156420500000000, 0.4823087200000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6666666700000000, 0.1843579500000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2585971400000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0747361900000000, 0.7414028600000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6666666700000000, 0.9252638100000000, 0.8333333300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9670021500000000, 0.1832198100000000, 0.8125314700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2162176600000000, 0.0329978500000000, 0.8125314700000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4834468600000000, 0.1171156700000000, 0.1458648000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7837823400000000, 0.8167801900000000, 0.1874685300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0329978500000000, 0.2162176600000000, 0.1874685300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1832198100000000, 0.9670021500000000, 0.1874685300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1843579500000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.4823087200000000, 0.8156420500000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3333333300000000, 0.5176912800000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.9252638100000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7414028600000000, 0.0747361900000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3333333300000000, 0.2585971400000000, 0.1666666700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6336688100000000, 0.5165531400000000, 0.1458648000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8828843300000000, 0.3663311900000000, 0.1458648000000000 ]
mass: 15.999400
- symbol: Al # 49
coordinates: [ 0.3333333300000000, 0.2222462000000000, 0.6666666700000000 ]
mass: 26.981539
- symbol: Al # 50
coordinates: [ 0.7777538000000001, 0.1110871300000000, 0.6666666700000000 ]
mass: 26.981539
- symbol: Al # 51
coordinates: [ 0.2222462000000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 26.981539
- symbol: Al # 52
coordinates: [ 0.0000000000000000, 0.5555795300000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 53
coordinates: [ 0.4444204700000000, 0.4444204700000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Al # 54
coordinates: [ 0.8889128700000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 26.981539
- symbol: Al # 55
coordinates: [ 0.6666666700000000, 0.8889128700000000, 0.3333333300000000 ]
mass: 26.981539
- symbol: Al # 56
coordinates: [ 0.1110871300000000, 0.7777538000000001, 0.3333333300000000 ]
mass: 26.981539
- symbol: Al # 57
coordinates: [ 0.5555795300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 26.981539
- symbol: Y # 58
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 88.905850
- symbol: Y # 59
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 88.905850
- symbol: Y # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 88.905850
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
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.