Materials id 23915 / Ca2Al3Si3HO13 / Pnma (62)

Phonon band structure

../../_images/mp-23915-band.png

Phonon DOS

../../_images/mp-23915-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23915-tprops.png

POSCAR.yaml

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

lattice:
- [    16.2637753399999987,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.5408978800000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9725418900000005 ] # c
points:
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  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.2322371600000000,  0.7500000000000000,  0.4690933100000000 ]
  mass: 1.007940
- symbol: H  # 3
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  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.2677628400000000,  0.2500000000000000,  0.9690933100000000 ]
  mass: 1.007940
- symbol: O  # 5
  coordinates: [  0.7635847500000000,  0.2500000000000000,  0.4296936900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2364152500000000,  0.7500000000000000,  0.5703063100000000 ]
  mass: 15.999400
- symbol: O  # 7
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  mass: 15.999400
- symbol: O  # 8
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- symbol: O  # 9
  coordinates: [  0.9195867400000000,  0.7500000000000000,  0.0563329500000000 ]
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- symbol: O  # 10
  coordinates: [  0.0804132600000000,  0.2500000000000000,  0.9436670500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5804132600000000,  0.2500000000000000,  0.5563329500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4195867400000000,  0.7500000000000000,  0.4436670500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4964145600000000,  0.7500000000000000,  0.2022092400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5035854400000001,  0.2500000000000000,  0.7977907600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0035854400000000,  0.2500000000000000,  0.7022092400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9964145599999999,  0.7500000000000000,  0.2977907600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4896301800000000,  0.2500000000000000,  0.3350452000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5103698200000000,  0.7500000000000000,  0.6649548000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0103698200000000,  0.7500000000000000,  0.8350452000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9896301800000000,  0.2500000000000000,  0.1649548000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7698823900000000,  0.7500000000000000,  0.4403571400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2301176100000000,  0.2500000000000000,  0.5596428600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7301176100000000,  0.2500000000000000,  0.9403571400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2698823900000000,  0.7500000000000000,  0.0596428600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7281510800000000,  0.2500000000000000,  0.1886841700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2718489200000000,  0.7500000000000000,  0.8113158300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7718489200000000,  0.7500000000000000,  0.6886841700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2281510800000000,  0.2500000000000000,  0.3113158300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7196457900000000,  0.7500000000000000,  0.1962363700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2803542100000000,  0.2500000000000000,  0.8037636300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7803542100000000,  0.2500000000000000,  0.6962363700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2196457900000000,  0.7500000000000000,  0.3037636300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1413189800000000,  0.4934504000000000,  0.7416262100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8586810200000000,  0.9934504000000000,  0.2583737900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3586810200000000,  0.5065496000000000,  0.2416262100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6413189800000000,  0.0065496000000000,  0.7583737900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8586810200000000,  0.5065496000000000,  0.2583737900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1413189800000000,  0.0065496000000000,  0.7416262100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6413189800000000,  0.4934504000000000,  0.7583737900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3586810200000000,  0.9934504000000000,  0.2416262100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3986312800000000,  0.5108782100000000,  0.9318336500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6013687200000000,  0.0108782100000000,  0.0681663500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1013687200000000,  0.4891217900000000,  0.4318336500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8986312800000000,  0.9891217900000000,  0.5681663500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6013687200000000,  0.4891217900000000,  0.0681663500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3986312800000000,  0.9891217900000000,  0.9318336500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8986312800000000,  0.5108782100000000,  0.5681663500000000 ]
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- symbol: O  # 48
  coordinates: [  0.1013687200000000,  0.0108782100000000,  0.4318336500000000 ]
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- symbol: O  # 49
  coordinates: [  0.3708470300000000,  0.4947006600000000,  0.6489698300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6291529700000000,  0.9947006600000000,  0.3510301700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1291529700000000,  0.5052993400000000,  0.1489698300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8708470300000000,  0.0052993400000000,  0.8510301700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6291529700000000,  0.5052993400000000,  0.3510301700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3708470300000000,  0.0052993400000000,  0.6489698300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8708470300000000,  0.4947006600000000,  0.8510301700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1291529700000000,  0.9947006600000000,  0.1489698300000000 ]
  mass: 15.999400
- symbol: Al # 57
  coordinates: [  0.6062146700000000,  0.7500000000000000,  0.1997021200000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.3937853300000000,  0.2500000000000000,  0.8002978800000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.8937853300000000,  0.2500000000000000,  0.6997021200000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.1062146700000000,  0.7500000000000000,  0.3002978800000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.2511431500000000,  0.4975537800000000,  0.6884099700000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.7488568500000000,  0.9975537799999999,  0.3115900300000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.2488568500000000,  0.5024462200000001,  0.1884099700000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.7511431500000000,  0.0024462200000000,  0.8115900300000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.7488568500000000,  0.5024462200000001,  0.3115900300000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.2511431500000000,  0.0024462200000000,  0.6884099700000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.7511431500000000,  0.4975537800000000,  0.8115900300000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.2488568500000000,  0.9975537799999999,  0.1884099700000000 ]
  mass: 26.981539
- symbol: Si # 69
  coordinates: [  0.6602013500000000,  0.2500000000000000,  0.0639272200000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.3397986500000000,  0.7500000000000000,  0.9360727800000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.8397986500000000,  0.7500000000000000,  0.5639272200000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.1602013500000000,  0.2500000000000000,  0.4360727800000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.9104942800000000,  0.7500000000000000,  0.2198008500000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.0895057200000000,  0.2500000000000000,  0.7801991500000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.5895057200000000,  0.2500000000000000,  0.7198008500000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.4104942800000000,  0.7500000000000000,  0.2801991500000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.5808723000000000,  0.2500000000000000,  0.3917393200000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.4191277000000000,  0.7500000000000000,  0.6082606800000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.9191277000000000,  0.7500000000000000,  0.8917393200000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.0808723000000000,  0.2500000000000000,  0.1082606800000000 ]
  mass: 28.085500
- symbol: Ca # 81
  coordinates: [  0.9508985800000000,  0.2500000000000000,  0.3861321300000000 ]
  mass: 40.078000
- symbol: Ca # 82
  coordinates: [  0.0491014200000000,  0.7500000000000000,  0.6138678700000000 ]
  mass: 40.078000
- symbol: Ca # 83
  coordinates: [  0.5491014200000000,  0.7500000000000000,  0.8861321300000000 ]
  mass: 40.078000
- symbol: Ca # 84
  coordinates: [  0.4508985800000000,  0.2500000000000000,  0.1138678700000000 ]
  mass: 40.078000
- symbol: Ca # 85
  coordinates: [  0.8662296500000000,  0.2500000000000000,  0.0657115700000000 ]
  mass: 40.078000
- symbol: Ca # 86
  coordinates: [  0.1337703500000000,  0.7500000000000000,  0.9342884299999999 ]
  mass: 40.078000
- symbol: Ca # 87
  coordinates: [  0.6337703500000000,  0.7500000000000000,  0.5657115700000001 ]
  mass: 40.078000
- symbol: Ca # 88
  coordinates: [  0.3662296500000000,  0.2500000000000000,  0.4342884300000000 ]
  mass: 40.078000
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

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