Materials id 585305 / Li9Bi3P8O29 / P-3c1 (165)

Phonon band structure

../../_images/mp-585305-band.png

Phonon DOS

../../_images/mp-585305-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-585305-tprops.png

POSCAR.yaml

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

lattice:
- [    10.1740975799999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.0870487899999999,     8.8110269700000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.9844924099999997 ] # c
points:
- symbol: Li # 1
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.1079009300000000,  0.7790489300000000,  0.5607219200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.7790489300000000,  0.1079009300000000,  0.9392780800000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.8920990700000000,  0.2209510700000000,  0.4392780800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.7790489300000000,  0.6711480000000000,  0.4392780800000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.1079009300000000,  0.3288520000000000,  0.0607219200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3787186600000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6212813400000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.6711480000000000,  0.7790489300000000,  0.0607219200000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.6711480000000000,  0.8920990700000000,  0.5607219200000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.3288520000000000,  0.1079009300000000,  0.4392780800000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8787186600000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.3288520000000000,  0.2209510700000000,  0.9392780800000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1212813400000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.2209510700000000,  0.3288520000000000,  0.5607219200000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.2209510700000000,  0.8920990700000000,  0.0607219200000000 ]
  mass: 6.941000
- symbol: Bi # 19
  coordinates: [  0.0000000000000000,  0.4397344300000000,  0.2500000000000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.5602655700000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 208.980400
- symbol: Bi # 21
  coordinates: [  0.0000000000000000,  0.5602655700000000,  0.7500000000000000 ]
  mass: 208.980400
- symbol: Bi # 22
  coordinates: [  0.4397344300000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 208.980400
- symbol: Bi # 23
  coordinates: [  0.4397344300000000,  0.4397344300000000,  0.7500000000000000 ]
  mass: 208.980400
- symbol: Bi # 24
  coordinates: [  0.5602655700000000,  0.5602655700000000,  0.2500000000000000 ]
  mass: 208.980400
- symbol: P  # 25
  coordinates: [  0.2131400600000000,  0.3038222700000000,  0.3468809800000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3884842300000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.3038222700000000,  0.2131400600000000,  0.1531190200000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6115157700000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8884842300000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.7868599400000000,  0.6961777300000001,  0.6531190200000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.6961777300000001,  0.9093177800000000,  0.3468809800000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.0906822200000000,  0.3038222700000000,  0.8468809800000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.2131400600000000,  0.9093177800000000,  0.8468809800000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.6961777300000001,  0.7868599400000000,  0.8468809800000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1115157700000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.9093177800000000,  0.6961777300000001,  0.1531190200000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.7868599400000000,  0.0906822200000000,  0.1531190200000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.3038222700000000,  0.0906822200000000,  0.6531190200000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.9093177800000000,  0.2131400600000000,  0.6531190200000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0906822200000000,  0.7868599400000000,  0.3468809800000000 ]
  mass: 30.973762
- symbol: O  # 41
  coordinates: [  0.7639548800000000,  0.7064458300000001,  0.1528822400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8665991300000000,  0.5284728000000000,  0.1570699000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7784461000000000,  0.7784461000000000,  0.7500000000000000 ]
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- symbol: O  # 44
  coordinates: [  0.0575090700000000,  0.2935541700000000,  0.3471177600000000 ]
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- symbol: O  # 45
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- symbol: O  # 46
  coordinates: [  0.2935541700000000,  0.0575090700000000,  0.1528822400000000 ]
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- symbol: O  # 47
  coordinates: [  0.7914468099999999,  0.4919558100000000,  0.8500106600000000 ]
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- symbol: O  # 48
  coordinates: [  0.7914468099999999,  0.2994910000000000,  0.3500106600000000 ]
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- symbol: O  # 49
  coordinates: [  0.3381263300000000,  0.4715272000000000,  0.3429301000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2176081900000000,  0.9948777500000000,  0.5672257200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0051222500000000,  0.7823918100000000,  0.0672257200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5080441900000000,  0.2085531900000000,  0.3500106600000000 ]
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- symbol: O  # 53
  coordinates: [  0.8665991300000000,  0.3381263300000000,  0.6570699000000000 ]
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- symbol: O  # 54
  coordinates: [  0.2360451200000000,  0.9424909299999999,  0.3471177600000000 ]
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- symbol: O  # 55
  coordinates: [  0.5080441900000000,  0.2994910000000000,  0.8500106600000000 ]
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- symbol: O  # 56
  coordinates: [  0.6618736700000000,  0.5284728000000000,  0.6570699000000000 ]
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- symbol: O  # 57
  coordinates: [  0.7823918100000000,  0.7772695800000000,  0.9327742800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4919558100000000,  0.7914468099999999,  0.6499893400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1334008700000000,  0.4715272000000000,  0.8429301000000000 ]
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- symbol: O  # 60
  coordinates: [  0.9424909299999999,  0.2360451200000000,  0.1528822400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7784461000000000,  0.0000000000000000,  0.2500000000000000 ]
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- symbol: O  # 62
  coordinates: [  0.4715272000000000,  0.1334008700000000,  0.6570699000000000 ]
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- symbol: O  # 63
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  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5042622400000000 ]
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- symbol: O  # 73
  coordinates: [  0.2176081900000000,  0.2227304200000000,  0.0672257200000000 ]
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- symbol: O  # 74
  coordinates: [  0.0051222500000000,  0.2227304200000000,  0.5672257200000000 ]
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- symbol: O  # 75
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  coordinates: [  0.2994910000000000,  0.7914468099999999,  0.1499893400000000 ]
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  coordinates: [  0.2085531900000000,  0.7005090000000000,  0.6499893400000000 ]
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  coordinates: [  0.7772695800000000,  0.9948777500000000,  0.0672257200000000 ]
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  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9957377600000000 ]
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  coordinates: [  0.2227304200000000,  0.0051222500000000,  0.9327742800000000 ]
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  coordinates: [  0.0575090700000000,  0.7639548800000000,  0.8471177600000001 ]
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- symbol: O  # 95
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  mass: 15.999400
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

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