Materials id 18220 / LiAlSiO4 / R3 (146)

Phonon band structure

../../_images/mp-18220-band.png

Phonon DOS

../../_images/mp-18220-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18220-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5008973000000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.7504486400000001,    11.6921200400000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0045868599999999 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6491131000000000,  0.5218722800000000,  0.5826957699999999 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.4781277200000000,  0.1272408200000000,  0.5826957699999999 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.4567960300000000,  0.3124024800000000,  0.0856105300000000 ]
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- symbol: Li # 5
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  mass: 6.941000
- symbol: Li # 6
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- symbol: Li # 7
  coordinates: [  0.5394258500000000,  0.6842202300000000,  0.9160291000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3157797700000000,  0.8552056099999999,  0.9160291000000000 ]
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- symbol: Li # 9
  coordinates: [  0.1447943900000000,  0.4605741500000000,  0.9160291000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.1234626900000000,  0.6457358100000000,  0.4189438600000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.3542641900000000,  0.4777268800000000,  0.4189438600000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.5222731200000000,  0.8765373100000000,  0.4189438600000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.2060925100000000,  0.0175535700000000,  0.2493624400000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.9824464300000000,  0.1885389500000000,  0.2493624400000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.8114610500000000,  0.7939074900000000,  0.2493624400000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.7901293600000000,  0.9790691400000000,  0.7522772000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.0209308600000000,  0.8110602200000000,  0.7522772000000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.1889397800000000,  0.2098706400000000,  0.7522772000000000 ]
  mass: 6.941000
- symbol: O  # 19
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- symbol: O  # 53
  coordinates: [  0.5542067000000001,  0.1174664900000000,  0.3987530900000000 ]
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  coordinates: [  0.5632597800000000,  0.4457933000000000,  0.3987530900000000 ]
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  coordinates: [  0.5430315600000000,  0.7536723200000000,  0.1084422700000000 ]
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  coordinates: [  0.2463276800000000,  0.7893592600000000,  0.1084422700000000 ]
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- symbol: O  # 57
  coordinates: [  0.2106407400000000,  0.4569684400000000,  0.1084422700000000 ]
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- symbol: O  # 58
  coordinates: [  0.5345869900000000,  0.7351856700000000,  0.4078275000000000 ]
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- symbol: O  # 59
  coordinates: [  0.4322139700000000,  0.5493899300000000,  0.2337565400000000 ]
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- symbol: O  # 60
  coordinates: [  0.4506100700000000,  0.8828240300000000,  0.2337565400000000 ]
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  coordinates: [  0.4663330700000000,  0.8676147600000000,  0.9101818200000000 ]
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  coordinates: [  0.2648143300000000,  0.7994013200000000,  0.4078275000000000 ]
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  coordinates: [  0.2005986800000000,  0.4654130100000000,  0.4078275000000000 ]
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  coordinates: [  0.7860223400000000,  0.5485737500000000,  0.2777346700000000 ]
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  coordinates: [  0.7838426400000000,  0.9011193600000000,  0.5670898700000000 ]
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  coordinates: [  0.4514262500000000,  0.2374486000000000,  0.2777346700000000 ]
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  coordinates: [  0.2208733700000000,  0.4507998300000000,  0.7320864300000000 ]
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- symbol: O  # 78
  coordinates: [  0.2299264500000000,  0.7791266300000000,  0.7320864300000000 ]
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- symbol: O  # 79
  coordinates: [  0.2096982300000000,  0.0870056600000000,  0.4417756000000000 ]
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- symbol: O  # 80
  coordinates: [  0.9129943400000000,  0.1226925900000000,  0.4417756000000000 ]
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- symbol: O  # 81
  coordinates: [  0.8773074100000000,  0.7903017700000000,  0.4417756000000000 ]
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- symbol: O  # 82
  coordinates: [  0.2012536600000000,  0.0685190000000000,  0.7411608300000000 ]
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  coordinates: [  0.0988806400000000,  0.8827232600000000,  0.5670898700000000 ]
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  coordinates: [  0.1172767400000000,  0.2161573600000000,  0.5670898700000000 ]
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  coordinates: [  0.1329997400000000,  0.2009480900000000,  0.2435151500000000 ]
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  coordinates: [  0.8672653400000000,  0.7987463400000000,  0.7411608300000000 ]
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  coordinates: [  0.7990519100000000,  0.9320516500000000,  0.2435151500000000 ]
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- symbol: O  # 90
  coordinates: [  0.5492001700000000,  0.7700735500000000,  0.7320864300000000 ]
  mass: 15.999400
- symbol: Al # 91
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- symbol: Al # 92
  coordinates: [  0.9817983500000000,  0.1970299600000000,  0.9177924700000000 ]
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- symbol: Al # 94
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- symbol: Al # 95
  coordinates: [  0.8029700400000001,  0.7847684000000000,  0.9177924700000000 ]
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- symbol: Al # 96
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- symbol: Al # 97
  coordinates: [  0.3458204100000000,  0.4697449100000000,  0.0844430700000000 ]
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- symbol: Al # 98
  coordinates: [  0.6484650199999999,  0.5303632900000000,  0.2511258100000000 ]
  mass: 26.981539
- symbol: Al # 99
  coordinates: [  0.1239245000000000,  0.6541795900000000,  0.0844430700000000 ]
  mass: 26.981539
- symbol: Al # 100
  coordinates: [  0.5302550900000000,  0.8760755000000000,  0.0844430700000000 ]
  mass: 26.981539
- symbol: Al # 101
  coordinates: [  0.4696367100000000,  0.1181017400000000,  0.2511258100000000 ]
  mass: 26.981539
- symbol: Al # 102
  coordinates: [  0.8818982600000000,  0.3515349800000000,  0.2511258100000000 ]
  mass: 26.981539
- symbol: Al # 103
  coordinates: [  0.0124870700000000,  0.8030782500000000,  0.4177764100000000 ]
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- symbol: Al # 104
  coordinates: [  0.3151316800000000,  0.8636966200000000,  0.5844591400000000 ]
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- symbol: Al # 105
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- symbol: Al # 106
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- symbol: Al # 107
  coordinates: [  0.1363033800000000,  0.4514350700000000,  0.5844591400000000 ]
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- symbol: Al # 108
  coordinates: [  0.5485649300000000,  0.6848683200000000,  0.5844591400000000 ]
  mass: 26.981539
- symbol: Si # 109
  coordinates: [  0.4689081500000000,  0.1236508500000000,  0.9165776900000000 ]
  mass: 28.085500
- symbol: Si # 110
  coordinates: [  0.8763491500000000,  0.3452573000000000,  0.9165776900000000 ]
  mass: 28.085500
- symbol: Si # 111
  coordinates: [  0.6547427000000000,  0.5310918500000000,  0.9165776900000000 ]
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- symbol: Si # 112
  coordinates: [  0.3499379500000000,  0.4699730700000000,  0.7499668500000000 ]
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- symbol: Si # 113
  coordinates: [  0.1200351400000000,  0.6500620499999999,  0.7499668500000000 ]
  mass: 28.085500
- symbol: Si # 114
  coordinates: [  0.5300269300000000,  0.8799648600000000,  0.7499668500000000 ]
  mass: 28.085500
- symbol: Si # 115
  coordinates: [  0.1355748200000000,  0.4569841800000000,  0.2499110200000000 ]
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- symbol: Si # 116
  coordinates: [  0.5430158200000000,  0.6785906400000000,  0.2499110200000000 ]
  mass: 28.085500
- symbol: Si # 117
  coordinates: [  0.3214093600000000,  0.8644251800000000,  0.2499110200000000 ]
  mass: 28.085500
- symbol: Si # 118
  coordinates: [  0.0166046200000000,  0.8033064100000000,  0.0833001900000000 ]
  mass: 28.085500
- symbol: Si # 119
  coordinates: [  0.7867018099999999,  0.9833953800000000,  0.0833001900000000 ]
  mass: 28.085500
- symbol: Si # 120
  coordinates: [  0.1966935900000000,  0.2132981900000000,  0.0833001900000000 ]
  mass: 28.085500
- symbol: Si # 121
  coordinates: [  0.8022414900000000,  0.7903175099999999,  0.5832443500000000 ]
  mass: 28.085500
- symbol: Si # 122
  coordinates: [  0.2096824900000000,  0.0119239700000000,  0.5832443500000000 ]
  mass: 28.085500
- symbol: Si # 123
  coordinates: [  0.9880760300000000,  0.1977585100000000,  0.5832443500000000 ]
  mass: 28.085500
- symbol: Si # 124
  coordinates: [  0.6832712900000000,  0.1366397400000000,  0.4166335200000000 ]
  mass: 28.085500
- symbol: Si # 125
  coordinates: [  0.4533684800000000,  0.3167287100000000,  0.4166335200000000 ]
  mass: 28.085500
- symbol: Si # 126
  coordinates: [  0.8633602600000000,  0.5466315200000000,  0.4166335200000000 ]
  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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126

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