Materials id 4417 / Al2(SO4)3 / bdt

Phonon band structure

../../_images/mp-4417-band.png

Phonon DOS

../../_images/mp-4417-dos.png

Thermal properties at constant volume

../../_images/mp-4417-tprops.png

POSCAR.yaml

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

lattice:
- [     8.0569078600000008,     0.0000000400000000,     0.0000000000000000 ] # a
- [    -4.0284539700000002,     6.9774868500000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.4977635199999995 ] # c
points:
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  coordinates: [  0.0727464500000000,  0.2169226600000000,  0.4018493900000000 ]
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  coordinates: [  0.1441761900000000,  0.9272535500000000,  0.4018493900000000 ]
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  coordinates: [  0.9272535500000000,  0.7830773400000000,  0.5981506100000000 ]
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  coordinates: [  0.8558238100000000,  0.0727464500000000,  0.5981506100000000 ]
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- symbol: O  # 31
  coordinates: [  0.6873542500000001,  0.5272256700000000,  0.4239363800000000 ]
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- symbol: O  # 32
  coordinates: [  0.8398714300000000,  0.3126457500000000,  0.4239363800000000 ]
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- symbol: O  # 33
  coordinates: [  0.4727743300000000,  0.1601285700000000,  0.4239363800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3126457500000000,  0.4727743300000000,  0.5760636200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6811746700000000,  0.1474491600000000,  0.5256569500000000 ]
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- symbol: O  # 36
  coordinates: [  0.8525508400000000,  0.5337254900000000,  0.5256569500000000 ]
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- symbol: O  # 37
  coordinates: [  0.4662745100000000,  0.3188253300000000,  0.5256569500000000 ]
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- symbol: O  # 38
  coordinates: [  0.3188253300000000,  0.8525508400000000,  0.4743430500000000 ]
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- symbol: O  # 39
  coordinates: [  0.1474491600000000,  0.4662745100000000,  0.4743430500000000 ]
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- symbol: O  # 40
  coordinates: [  0.5337254900000000,  0.6811746700000000,  0.4743430500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5931537600000000,  0.1151675300000000,  0.6348495600000000 ]
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- symbol: O  # 42
  coordinates: [  0.8848324700000000,  0.4779862200000000,  0.6348495600000000 ]
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- symbol: O  # 43
  coordinates: [  0.5220137800000000,  0.4068462400000000,  0.6348495600000000 ]
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- symbol: O  # 44
  coordinates: [  0.4068462400000000,  0.8848324700000000,  0.3651504400000000 ]
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- symbol: O  # 45
  coordinates: [  0.1151675300000000,  0.5220137800000000,  0.3651504400000000 ]
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- symbol: O  # 46
  coordinates: [  0.4779862200000000,  0.5931537600000000,  0.3651504400000000 ]
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  coordinates: [  0.5272256700000000,  0.8398714300000000,  0.5760636200000000 ]
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- symbol: O  # 48
  coordinates: [  0.1601285700000000,  0.6873542500000001,  0.5760636200000000 ]
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- symbol: O  # 49
  coordinates: [  0.4497440000000000,  0.1891571400000000,  0.7351827300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7394131200000000,  0.5502560000000000,  0.7351827300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8108428600000001,  0.2605868800000000,  0.7351827300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8835893300000000,  0.4775095200000000,  0.9314839400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5939202099999999,  0.1164106700000000,  0.9314839400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5224904800000000,  0.4060797900000000,  0.9314839400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3540209100000000,  0.8605590000000000,  0.7572697100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5065381000000000,  0.6459790900000000,  0.7572697100000000 ]
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- symbol: O  # 57
  coordinates: [  0.1394410000000000,  0.4934619000000000,  0.7572697100000000 ]
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- symbol: O  # 58
  coordinates: [  0.9793124200000000,  0.8061076600000000,  0.9093969500000000 ]
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- symbol: O  # 59
  coordinates: [  0.3478413400000000,  0.4807825000000000,  0.8589902800000000 ]
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- symbol: O  # 60
  coordinates: [  0.5192175000000000,  0.8670588200000000,  0.8589902800000000 ]
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- symbol: O  # 61
  coordinates: [  0.1329411800000000,  0.6521586600000000,  0.8589902800000000 ]
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  coordinates: [  0.9854920000000000,  0.1858841700000000,  0.8076763800000000 ]
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  coordinates: [  0.2598204300000000,  0.4485008700000000,  0.9681828900000000 ]
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  coordinates: [  0.5514991299999999,  0.8113195500000000,  0.9681828900000000 ]
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  coordinates: [  0.1886804500000000,  0.7401795700000000,  0.9681828900000000 ]
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- symbol: O  # 68
  coordinates: [  0.0735129100000000,  0.2181658000000000,  0.6984837699999999 ]
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  coordinates: [  0.7818342000000000,  0.8553471200000000,  0.6984837699999999 ]
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- symbol: O  # 71
  coordinates: [  0.1938923400000000,  0.1732047700000000,  0.9093969500000000 ]
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- symbol: O  # 72
  coordinates: [  0.8267952300000000,  0.0206875800000000,  0.9093969500000000 ]
  mass: 15.999400
- symbol: Al # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1438381700000000 ]
  mass: 26.981539
- symbol: Al # 74
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1894951600000000 ]
  mass: 26.981539
- symbol: Al # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0182063700000000 ]
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- symbol: Al # 76
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3151269600000000 ]
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- symbol: Al # 77
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4771715100000000 ]
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- symbol: Al # 78
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5228284900000000 ]
  mass: 26.981539
- symbol: Al # 79
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3515397100000000 ]
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- symbol: Al # 80
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- symbol: Al # 81
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8105048400000000 ]
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- symbol: Al # 82
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- symbol: Al # 83
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6848730400000000 ]
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- symbol: Al # 84
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9817936300000000 ]
  mass: 26.981539
- symbol: S  # 85
  coordinates: [  0.2888403000000000,  0.2867681100000000,  0.2505403700000000 ]
  mass: 32.065000
- symbol: S  # 86
  coordinates: [  0.9979278200000000,  0.7111597000000000,  0.2505403700000000 ]
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- symbol: S  # 88
  coordinates: [  0.6687388399999999,  0.6221736300000000,  0.0827929600000000 ]
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- symbol: S  # 101
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- symbol: S  # 102
  coordinates: [  0.2867681100000000,  0.9979278200000000,  0.7494596300000000 ]
  mass: 32.065000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102

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