Materials id 541870 / KAl2P2H5O11 / P2_1/c (14)

Phonon band structure

../../_images/mp-541870-band.png

Phonon DOS

../../_images/mp-541870-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-541870-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5146418199999996,     0.0000000000000000,    -0.0504149600000000 ] # a
- [     0.0000000000000000,     9.3794413999999993,     0.0000000000000000 ] # b
- [    -7.3654389000000000,     0.0000000000000000,     9.2684316300000003 ] # c
points:
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  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.3818569100000000,  0.3070183600000000,  0.3982215300000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.3818569100000000,  0.1929816400000000,  0.8982215300000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.6181430900000000,  0.6929816400000000,  0.6017784700000000 ]
  mass: 39.098300
- symbol: Al # 5
  coordinates: [  0.0218126000000000,  0.4511340200000000,  0.6285588900000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.9781874000000000,  0.9511340200000000,  0.8714411100000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.9781874000000000,  0.5488659800000000,  0.3714411100000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.0218126000000000,  0.0488659800000000,  0.1285588900000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.2867932900000000,  0.7775569400000000,  0.6909025900000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.7132067100000000,  0.2775569400000000,  0.8090974100000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.7132067100000000,  0.2224430600000000,  0.3090974100000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.2867932900000000,  0.7224430600000000,  0.1909025900000000 ]
  mass: 26.981539
- symbol: P  # 13
  coordinates: [  0.6466754400000000,  0.9753128500000000,  0.8527217000000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3533245600000000,  0.4753128500000000,  0.6472783000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.3533245600000000,  0.0246871500000000,  0.1472783000000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.6466754400000000,  0.5246871500000000,  0.3527217000000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.1590192800000000,  0.8195009400000000,  0.3705060300000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.8409807200000000,  0.3195009400000000,  0.1294939700000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.8409807200000000,  0.1804990600000000,  0.6294939700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.1590192800000000,  0.6804990600000000,  0.8705060300000000 ]
  mass: 30.973762
- symbol: O  # 21
  coordinates: [  0.7429593799999999,  0.9096490300000000,  0.7977340300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2570406200000000,  0.4096490300000000,  0.7022659700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2570406200000000,  0.0903509700000000,  0.2022659700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7429593799999999,  0.5903509700000000,  0.2977340300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4952908500000000,  0.8820174000000000,  0.8213976700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5047091500000001,  0.3820174000000000,  0.6786023300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5047091500000001,  0.1179826000000000,  0.1786023300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4952908500000000,  0.6179826000000000,  0.3213976700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7807778100000000,  0.9959735500000000,  0.0197122700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2192221900000000,  0.4959735500000000,  0.4802877300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2192221900000000,  0.0040264500000000,  0.9802877300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7807778100000000,  0.5040264500000000,  0.5197122700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4326276000000000,  0.6225125600000000,  0.7220859600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5673724000000000,  0.1225125600000000,  0.7779140400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5673724000000000,  0.3774874400000000,  0.2779140400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4326276000000000,  0.8774874400000000,  0.2220859600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2849965500000000,  0.7686219900000000,  0.3402321300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7150034500000000,  0.2686219900000000,  0.1597678700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7150034500000000,  0.2313780100000000,  0.6597678700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2849965500000000,  0.7313780100000000,  0.8402321300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0838247200000000,  0.9708447800000000,  0.3013822200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9161752800000000,  0.4708447800000000,  0.1986177800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9161752800000000,  0.0291552200000000,  0.6986177800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0838247200000000,  0.5291552200000000,  0.8013822200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9945888400000000,  0.7220352200000000,  0.3051385500000000 ]
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- symbol: O  # 46
  coordinates: [  0.0054111600000000,  0.2220352200000000,  0.1948614500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0054111600000000,  0.2779647800000000,  0.6948614500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9945888400000000,  0.7779647800000000,  0.8051385500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2697628300000000,  0.8348500200000000,  0.5341770100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7302371700000000,  0.3348500200000000,  0.9658229900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7302371700000000,  0.1651499800000000,  0.4658229900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2697628300000000,  0.6651499800000000,  0.0341770100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0544986200000000,  0.6391876200000000,  0.5585276600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9455013799999999,  0.1391876200000000,  0.9414723400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9455013799999999,  0.3608123800000000,  0.4414723400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0544986200000000,  0.8608123800000000,  0.0585276600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1450638300000000,  0.9438694399999999,  0.6524730600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8549361700000000,  0.4438694400000000,  0.8475269400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8549361700000000,  0.0561305600000000,  0.3475269400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1450638300000000,  0.5561305600000001,  0.1524730600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7807191400000000,  0.8546693600000000,  0.4580478100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2192808600000000,  0.3546693600000000,  0.0419521900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2192808600000000,  0.1453306400000000,  0.5419521899999999 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7807191400000000,  0.6453306400000000,  0.9580478100000001 ]
  mass: 15.999400
- symbol: H  # 65
  coordinates: [  0.9512047600000000,  0.7037393500000000,  0.5244279100000000 ]
  mass: 1.007940
- symbol: H  # 66
  coordinates: [  0.0487952400000000,  0.2037393500000000,  0.9755720900000000 ]
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- symbol: H  # 67
  coordinates: [  0.0487952400000000,  0.2962606500000000,  0.4755720900000000 ]
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- symbol: H  # 68
  coordinates: [  0.9512047600000000,  0.7962606500000000,  0.0244279100000000 ]
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- symbol: H  # 69
  coordinates: [  0.1576119400000000,  0.0260909100000000,  0.6029803200000000 ]
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- symbol: H  # 70
  coordinates: [  0.8423880600000000,  0.5260909100000000,  0.8970196800000000 ]
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- symbol: H  # 71
  coordinates: [  0.8423880600000000,  0.9739090900000000,  0.3970196800000000 ]
  mass: 1.007940
- symbol: H  # 72
  coordinates: [  0.1576119400000000,  0.4739090900000000,  0.1029803200000000 ]
  mass: 1.007940
- symbol: H  # 73
  coordinates: [  0.0707430000000000,  0.9712367400000000,  0.6823979300000000 ]
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- symbol: H  # 74
  coordinates: [  0.9292570000000000,  0.4712367400000000,  0.8176020700000000 ]
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- symbol: H  # 75
  coordinates: [  0.9292570000000000,  0.0287632600000000,  0.3176020700000000 ]
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- symbol: H  # 76
  coordinates: [  0.0707430000000000,  0.5287632600000000,  0.1823979300000000 ]
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- symbol: H  # 77
  coordinates: [  0.8075243100000000,  0.9128950000000000,  0.5396948800000000 ]
  mass: 1.007940
- symbol: H  # 78
  coordinates: [  0.1924756900000000,  0.4128950000000000,  0.9603051200000000 ]
  mass: 1.007940
- symbol: H  # 79
  coordinates: [  0.1924756900000000,  0.0871050000000000,  0.4603051200000000 ]
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- symbol: H  # 80
  coordinates: [  0.8075243100000000,  0.5871050000000000,  0.0396948800000000 ]
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- symbol: H  # 81
  coordinates: [  0.6465972000000000,  0.8590054200000000,  0.3773739000000000 ]
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- symbol: H  # 82
  coordinates: [  0.3534028000000000,  0.3590054200000000,  0.1226261000000000 ]
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- symbol: H  # 83
  coordinates: [  0.3534028000000000,  0.1409945800000000,  0.6226261000000000 ]
  mass: 1.007940
- symbol: H  # 84
  coordinates: [  0.6465972000000000,  0.6409945800000000,  0.8773739000000000 ]
  mass: 1.007940
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