Materials id 6326 / LiAlSiO4 / P6_422 (181)

Phonon band structure

../../_images/mp-6326-band.png

Phonon DOS

../../_images/mp-6326-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6326-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    10.5159397800000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.2579698900000000,     9.1070709900000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3194557099999997 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
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- symbol: Li # 3
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- symbol: Li # 8
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- symbol: Li # 9
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  mass: 6.941000
- symbol: Li # 11
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  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0061567400000000 ]
  mass: 6.941000
- symbol: O  # 13
  coordinates: [  0.8928115599999999,  0.2938313400000000,  0.2639591700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5902331200000001,  0.3908515300000000,  0.4167230100000000 ]
  mass: 15.999400
- symbol: O  # 15
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  coordinates: [  0.8006184000000000,  0.3908515300000000,  0.5832769900000000 ]
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  coordinates: [  0.1993816000000000,  0.6091484700000001,  0.5832769900000000 ]
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- symbol: O  # 26
  coordinates: [  0.4010197800000000,  0.2938313400000000,  0.7360408300000000 ]
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- symbol: O  # 27
  coordinates: [  0.7061686600000000,  0.1071884400000000,  0.0693741700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8928115599999999,  0.5989802200000000,  0.4027075000000000 ]
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- symbol: O  # 29
  coordinates: [  0.1071884400000000,  0.4010197800000000,  0.4027075000000000 ]
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- symbol: O  # 30
  coordinates: [  0.5989802200000000,  0.8928115599999999,  0.9306258300000000 ]
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- symbol: O  # 31
  coordinates: [  0.5989802200000000,  0.7061686600000000,  0.7360408300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3984962300000000,  0.3037797800000000,  0.2612549500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7061686600000000,  0.5989802200000000,  0.5972925000000000 ]
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- symbol: O  # 34
  coordinates: [  0.1071884400000000,  0.7061686600000000,  0.2639591700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2938313400000000,  0.4010197800000000,  0.5972925000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4010197800000000,  0.1071884400000000,  0.9306258300000000 ]
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- symbol: O  # 37
  coordinates: [  0.1970789400000000,  0.0852636800000000,  0.0920932500000000 ]
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- symbol: O  # 38
  coordinates: [  0.1118152600000000,  0.1970789400000000,  0.7587599200000000 ]
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- symbol: O  # 39
  coordinates: [  0.0852636800000000,  0.8881847400000000,  0.4254265800000000 ]
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- symbol: O  # 40
  coordinates: [  0.9147363200000000,  0.1118152600000000,  0.4254265800000000 ]
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- symbol: O  # 41
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- symbol: O  # 42
  coordinates: [  0.1118152600000000,  0.9147363200000000,  0.9079067500000000 ]
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- symbol: O  # 43
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- symbol: O  # 50
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- symbol: O  # 51
  coordinates: [  0.0947164500000000,  0.6962202199999999,  0.7387450500000000 ]
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- symbol: O  # 52
  coordinates: [  0.9052835500000000,  0.3037797800000000,  0.7387450500000000 ]
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- symbol: O  # 53
  coordinates: [  0.6962202199999999,  0.6015037700000000,  0.0720783900000000 ]
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- symbol: O  # 54
  coordinates: [  0.3037797800000000,  0.9052835500000000,  0.5945882800000000 ]
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- symbol: O  # 55
  coordinates: [  0.6015037700000000,  0.6962202199999999,  0.2612549500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6015037700000000,  0.9052835500000000,  0.4054117200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0947164500000000,  0.3984962300000000,  0.9279216100000000 ]
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- symbol: O  # 58
  coordinates: [  0.9052835500000000,  0.6015037700000000,  0.9279216100000000 ]
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- symbol: O  # 59
  coordinates: [  0.6962202199999999,  0.0947164500000000,  0.5945882800000000 ]
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- symbol: O  # 60
  coordinates: [  0.2938313400000000,  0.8928115599999999,  0.0693741700000000 ]
  mass: 15.999400
- symbol: Al # 61
  coordinates: [  0.2503215000000000,  0.2503215000000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.0000000000000000,  0.7496785000000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 63
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- symbol: Al # 64
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- symbol: Al # 65
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- symbol: Al # 66
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- symbol: Al # 67
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- symbol: Al # 68
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- symbol: Al # 69
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- symbol: Al # 70
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  mass: 26.981539
- symbol: Al # 71
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  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.7483573700000000,  0.4967147500000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Si # 73
  coordinates: [  0.2478174000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.2478174000000000,  0.2478174000000000,  0.6666666700000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.0000000000000000,  0.7521826000000000,  0.3333333300000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.0000000000000000,  0.2478174000000000,  0.3333333300000000 ]
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- symbol: Si # 77
  coordinates: [  0.7521826000000000,  0.7521826000000000,  0.6666666700000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.7521826000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Si # 79
  coordinates: [  0.2476768500000000,  0.4953536800000000,  0.0000000000000000 ]
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- symbol: Si # 80
  coordinates: [  0.7523231500000001,  0.2476768500000000,  0.6666666700000000 ]
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- symbol: Si # 81
  coordinates: [  0.4953536800000000,  0.2476768500000000,  0.3333333300000000 ]
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- symbol: Si # 82
  coordinates: [  0.5046463200000000,  0.7523231500000001,  0.3333333300000000 ]
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- symbol: Si # 83
  coordinates: [  0.2476768500000000,  0.7523231500000001,  0.6666666700000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.7523231500000001,  0.5046463200000000,  0.0000000000000000 ]
  mass: 28.085500
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license